test.csv

,Absolute error,Experimental density,Predicted density,SMILES
0,0.08369428571428505,1.122,1.038305714285715,CCC1(CC)C(=O)NC(=O)N(C)C1=O
1,0.015273043478260417,1.1540000000000001,1.1387269565217397,CCC1(c2ccccc2)NC(=O)N(C)C1=O
2,0.024126666666665963,1.2770000000000001,1.301126666666666,CC(O)C(=O)O
3,0.23062999999999767,1.255,1.4856299999999976,CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O
4,0.19193999999999867,1.17,1.3619399999999986,CC12CCC3c4ccc(O)cc4CCC3C1CCC2O
5,0.1413357575757579,1.635,1.776335757575758,O=C(O)c1c(Cl)ccc(Cl)c1Cl
6,0.061919999999998865,1.5959999999999999,1.534080000000001,OCC(O)C(O)C(O)C(O)CO
7,0.2790890225563947,1.42,1.6990890225563946,Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O
8,0.03898583333333283,1.452,1.4130141666666671,Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O
9,0.1081262222222219,1.64,1.531873777777778,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F
10,0.03024375000000168,1.149,1.1187562499999983,CCOCCOCCOC(C)Oc1ccc2c(c1)OCO2
11,0.07297920000000047,1.14,1.0670207999999994,NCCc1c[nH]cn1
12,0.006342857142857206,1.107,1.1133428571428572,ClCCN(Cc1ccccc1)Cc1ccccc1
13,0.0991870967741928,1.1059999999999999,1.006812903225807,CN(CCCl)CCCl
14,0.08217487179487004,1.14,1.22217487179487,C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C
15,0.05584133333333208,1.354,1.4098413333333322,COP(=S)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1
16,0.03564608695652116,1.334,1.3696460869565212,NC(CS)C(=O)O
17,0.16179999999999817,1.28,1.4417999999999982,CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO
18,0.00513829787234088,1.23,1.2351382978723409,CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2
19,0.48294105263157805,1.6059999999999999,2.088941052631578,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
20,0.07240615384615534,1.018,0.9455938461538447,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
21,0.06735783783783833,1.198,1.2653578378378383,CC(N)C(O)c1cccc(O)c1
22,0.07372226415094385,1.01,1.0837222641509439,Cc1cc(N(C)C)ccc1N=Nc1ccccc1
23,0.09495833333333414,0.99,1.0849583333333341,CC(Cc1ccccc1)NN
24,0.15691307692307643,1.36,1.2030869230769237,Cc1cc(=O)[nH]c(=S)[nH]1
25,0.1453279999999988,1.107,1.2523279999999988,CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1
26,0.10077800000000048,1.298,1.1972219999999996,OCC(O)CO
27,0.013581428571428855,1.146,1.132418571428571,O=C1CCO1
28,0.3817400000000003,0.9,1.2817400000000003,Cc1c2ccccc2c(C)c2c1ccc1ccccc12
29,0.11624000000000057,1.305,1.4212400000000005,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
30,0.2700442857142844,1.3519999999999999,1.6220442857142843,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
31,0.0597625806451596,1.133,1.1927625806451596,CN(C)CCCN1c2ccccc2Sc2ccccc21
32,0.19423294117647028,1.466,1.2717670588235297,Cn1c(=O)c2[nH]cnc2n(C)c1=O
33,0.014756610169492035,1.024,1.038756610169492,CN(C)CCOC(c1ccccc1)c1ccccc1
34,0.06659428571428627,1.59,1.5234057142857138,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
35,0.3408857831325294,1.68,2.0208857831325293,Nc1nc2[nH]cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc-2c(=O)n1
36,0.045480645161291244,1.206,1.2514806451612912,CSCCC(N)C(=O)O
37,0.16468529411764854,1.054,0.8893147058823515,CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
38,0.1835559999999996,1.56,1.7435559999999997,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
39,0.035609999999999475,1.206,1.2416099999999994,CCOS(C)(=O)=O
40,0.021017142857143067,1.3259999999999998,1.3049828571428568,NC(N)=S
41,0.032496000000000747,1.2009999999999998,1.2334960000000006,CCOS(=O)(=O)OCC
42,0.05732600000000021,1.1320000000000001,1.1893260000000003,O=Cc1ccc(Oc2ccccc2)cc1
43,0.05671428571428594,0.773,0.829714285714286,CC(C)=O
44,0.09513333333333307,1.16,1.255133333333333,CS(C)(=O)=O
45,0.02332199999999962,1.483,1.4596780000000005,O=C(CBr)c1ccccc1
46,0.06822206896551686,1.48,1.4117779310344831,O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
47,0.0223275000000005,1.104,1.1263275000000006,CCC(=O)c1ccc(O)cc1
48,0.5506989473684212,1.86,1.309301052631579,O=c1nc[nH]c(=O)[nH]1
49,0.12497573770491743,1.084,1.2089757377049175,CNCCC=C1c2ccccc2CCc2ccccc21
50,0.053520000000000456,1.4669999999999999,1.5205200000000003,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1
51,0.2692097959183666,1.91,1.6407902040816333,Nc1ncnc2c1ncn2C1OC(CO)CC1O
52,0.09677857142857205,1.3619999999999999,1.458778571428572,NC(Cc1c[nH]c2ccccc12)C(=O)O
53,0.20664799999999928,1.6119999999999999,1.4053520000000006,Nc1ncnc2[nH]cnc12
54,0.06004159999999947,1.175,1.1149584000000006,COc1ccc2[nH]cc(CCNC(C)=O)c2c1
55,0.35803999999999836,1.425,1.7830399999999984,CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
56,0.06567142857142871,0.8220000000000001,0.8876714285714288,CCS
57,0.3715750000000002,0.929,1.3005750000000003,FCF
58,0.5056842105263168,3.325,2.8193157894736833,ICI
59,0.06567142857142871,0.8220000000000001,0.8876714285714288,CSC
60,0.06502352941176426,0.8590000000000001,0.9240235294117644,CC(C)Cl
61,0.044531707317072566,1.703,1.6584682926829275,CC(C)I
62,0.0548181818181821,1.055,1.109818181818182,C[N+](=O)[O-]
63,0.1135360000000003,0.8,0.9135360000000003,CC1CN1
64,0.07021809523809486,0.696,0.7662180952380948,CC(C)(C)N
65,0.010352999999999501,0.805,0.8153529999999996,CC(C)(C)O
66,0.01991818181818128,0.8,0.8199181818181813,CC(C)(C)S
67,0.013907692307691732,0.649,0.6629076923076918,CCC(C)(C)C
68,0.05343789473684191,0.932,0.985437894736842,CC(C)(O)C#N
69,0.013780000000000459,0.915,0.9012199999999996,CC(C)(C)OO
70,0.04480719999999927,1.483,1.4381928000000008,CC(O)C(Cl)(Cl)Cl
71,0.020503157894736,0.982,0.961496842105264,CC12CCC(CC1=O)C2(C)C
72,0.2095673913043481,1.2790000000000001,1.4885673913043482,O=C(O)C(O)(c1ccccc1)c1ccccc1
73,0.25798322580645094,1.385,1.642983225806451,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
74,0.0005463829787228924,1.11,1.1094536170212772,CCC1(c2ccccc2)CCC(=O)NC1=O
75,0.03132521739130634,1.038,1.0066747826086937,CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1
76,0.03492050632911581,1.048,1.0130794936708842,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
77,0.042611212121212105,0.9990000000000001,1.0416112121212122,CC(=O)OC1(C)CCC23CC1C(C)(C)C2CCC3C
78,0.05781461538461574,1.1420000000000001,1.0841853846153844,CC1(C)NC(=O)NC1=O
79,0.025173749999999773,1.0490000000000002,1.07417375,C1=CC2C3C=CC(C3)C2C1
80,0.08802241379310494,1.136,1.047977586206895,CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
81,0.02582812499999987,1.1159999999999999,1.090171875,CCC(CO)(CO)CO
82,0.1318666666666659,1.0659999999999998,0.9341333333333339,CCOP(=O)(OCC)OCC
83,0.16234202898550865,1.074,0.9116579710144914,CCCCSP(=O)(SCCCC)SCCCC
84,0.1700602150537649,1.0270000000000001,0.8569397849462352,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
85,0.010699999999999488,0.905,0.8943000000000005,CC1=CC(=O)CC(C)(C)C1
86,0.12701621621621806,0.912,0.784983783783782,CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C
87,0.017954285714285145,1.236,1.2180457142857148,ClCC1(CCl)COC1
88,0.2029272727272735,2.628,2.4250727272727266,BrCC(Br)Br
89,0.05302352941176436,0.76,0.8130235294117644,CC(C)C#N
90,0.03073684210526295,1.435,1.404263157894737,ClCC(Cl)Cl
91,0.020529411764705685,1.068,1.0885294117647057,CCC(=O)Cl
92,0.025787500000000074,1.386,1.4117875,O=C(Cl)CCl
93,0.09908750000000022,1.268,1.1689124999999998,NC(=O)CCl
94,0.0036242857142860796,1.416,1.4123757142857138,O=C(O)CO
95,0.01005882352941223,0.87,0.8599411764705878,CNC(C)=O
96,0.0179874999999996,0.9079999999999999,0.9259874999999995,COC(C)=O
97,0.04614736842105305,0.9420000000000001,0.895852631578947,C=C(C)C(N)=O
98,0.004518604651161939,0.799,0.7944813953488381,CN1C(C)(C)CCCC1(C)C
99,0.0599890322580654,0.99,1.0499890322580654,CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O
100,0.07093911764705896,0.92,0.8490608823529411,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
101,0.17422387096774106,1.479,1.6532238709677411,CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1
102,0.025488000000000732,0.96,0.9854880000000007,CCC(C)(C)c1ccc(O)cc1
103,0.11100888888888938,1.234,1.3450088888888894,COS(=O)(=O)c1ccc(C)cc1
104,0.009166000000000118,0.96,0.9691660000000001,CCOC(=O)C(C)(C)O
105,0.12318545454545382,0.9690000000000001,1.092185454545454,CC=C(C)C(=O)O
106,0.24046243902439102,1.5019999999999998,1.7424624390243908,Nc1ccc2ccccc2c1S(=O)(=O)O
107,0.12335130434782626,1.659,1.7823513043478263,O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
108,0.09258215384615287,1.3840000000000001,1.476582153846153,CC(=O)CC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
109,0.05227399999999993,1.301,1.3532739999999999,COc1c2occc2c(OC)c2c(=O)cc(C)oc12
110,0.11561913043478289,1.286,1.401619130434783,O=C1c2ccccc2-c2cccc3cccc1c23
111,0.07771771428571395,1.2790000000000001,1.2012822857142862,O=C1CCC(=O)N1c1ccccc1
112,0.06572466666666643,1.324,1.2582753333333336,Cc1c(Cl)cccc1[N+](=O)[O-]
113,0.1567793103448265,1.129,1.2857793103448265,CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1
114,0.04625409090909116,1.2670000000000001,1.3132540909090913,Cc1ccc2c(c1)C(=O)c1ccccc1C2=O
115,0.1243673076923073,1.74,1.8643673076923073,CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1
116,0.025696470588236986,1.1,1.074303529411763,CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1
117,0.06231354838709835,1.05,0.9876864516129017,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
118,0.06531354838709824,1.053,0.9876864516129017,CCCCOC(=O)c1ccccc1C(=O)OCCCC
119,0.24046243902439102,1.5019999999999998,1.7424624390243908,Nc1ccc(S(=O)(=O)O)c2ccccc12
120,0.24046243902439102,1.5019999999999998,1.7424624390243908,Nc1cccc2c(S(=O)(=O)O)cccc12
121,0.0063131914893612695,1.024,1.0176868085106388,CCN(CC)c1cccc2ccccc12
122,0.027268181818183468,1.203,1.1757318181818166,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
123,0.05915111111111093,1.367,1.307848888888889,O=C1NC(=O)c2ccccc21
124,0.1386238297872322,1.001,1.139623829787232,CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
125,0.006745142857143449,1.126,1.1327451428571433,CNc1ccccc1C(=O)OC
126,0.04428685714285718,1.167,1.2112868571428572,ClCc1cccc2ccccc12
127,0.03814769230769177,1.178,1.1398523076923082,NC(=O)Cc1cccc2ccccc12
128,0.08297400000000033,1.3330000000000002,1.4159740000000005,NC(=S)Nc1cccc2ccccc12
129,0.020619999999999417,1.15,1.1293800000000005,CC1=NN(c2ccc(C)cc2)C(=O)C1
130,0.26476000000000055,1.6269999999999998,1.8917600000000003,Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
131,0.018253333333334232,0.89,0.9082533333333342,C=C1CCC=C(C)CCC2C1CC2(C)C
132,0.04749600000000043,1.354,1.4014960000000005,O=C(O)Cc1c[nH]c2ccccc12
133,0.041629999999999834,1.6480000000000001,1.68963,O=CC(Cl)=C(Cl)C(=O)O
134,0.02789379310344786,0.975,1.0028937931034478,Cc1cccc(N)c1C
135,0.21152666666666642,1.69,1.4784733333333335,Clc1cccc(Cl)c1Cl
136,0.03372285714285761,1.18,1.2137228571428575,Cc1cccc(Cl)c1N
137,0.06642222222222283,1.2009999999999998,1.2674222222222227,Cc1cccc(Cl)c1O
138,0.04664307692307723,1.4580000000000002,1.5046430769230774,Oc1c(Cl)cccc1Cl
139,0.022317714285714274,1.804,1.8263177142857143,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
140,0.48566,2.19,1.70434,O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl
141,0.057453599999999216,0.93,0.8725464000000008,CC(=O)OC1CCCCC1C(C)(C)C
142,0.1969868421052634,1.5530000000000002,1.7499868421052636,Cc1cc(N)c(S(=O)(=O)O)cc1Cl
143,0.06596571428571374,1.2329999999999999,1.1670342857142861,NC(=O)c1ccccc1N
144,0.016376091954022343,2.971,2.9873760919540224,O=C(O)c1cc(I)cc(I)c1I
145,0.2103200000000005,1.4509999999999998,1.6613200000000004,O=C(O)c1ccccc1C(=O)O
146,0.09317586206896578,1.4909999999999999,1.5841758620689657,Nc1ccc(O)c(C(=O)O)c1
147,0.06572466666666643,1.324,1.2582753333333336,Cc1ccc(Cl)cc1[N+](=O)[O-]
148,0.06572466666666643,1.324,1.2582753333333336,Cc1ccc(Cl)c([N+](=O)[O-])c1
149,0.06638571428571405,1.554,1.487614285714286,O=[N+]([O-])c1cc(Cl)ccc1O
150,0.30283749999999965,1.954,1.6511625000000003,O=C1OC(C(O)CO)C(O)=C1O
151,0.025406153846154522,1.111,1.1364061538461545,Cc1cc(O)c(C(C)C)cc1Cl
152,0.13862466666666728,1.18,1.3186246666666672,CC(=O)c1ccc(O)cc1O
153,0.03889379310344776,0.9640000000000001,1.0028937931034478,Cc1ccccc1CN
154,0.004770000000000607,1.226,1.2212299999999994,O=Cc1ccccc1O
155,0.06851450000000048,1.194,1.2625145000000004,O=C1c2ccccc2Cc2ccccc21
156,0.027560000000000917,1.101,1.073439999999999,CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1
157,0.09909853658536649,1.063,1.1620985365853664,NC(c1ccccc1)c1ccccc1
158,0.04938918918918955,1.139,1.1883891891891896,O=C(c1ccccc1)c1ccccn1
159,0.02281684210526269,0.8959999999999999,0.8731831578947372,C1CCC2CCCCC2C1
160,0.07738461538461539,1.124,1.2013846153846155,c1ccc2nccnc2c1
161,0.0922710344827582,1.254,1.1617289655172418,COc1ccccc1[N+](=O)[O-]
162,0.006614193548386993,1.2656,1.258985806451613,Clc1ccc2ccccc2c1
163,0.025807500000000427,1.176,1.2018075000000004,Sc1ccc2ccccc2c1
164,0.029163076923076403,1.046,1.0168369230769236,CCN(CCO)c1ccccc1
165,0.1183016666666672,1.111,1.2293016666666672,Oc1ccc(-c2ccccc2)cc1
166,0.15297764705882377,1.265,1.4179776470588237,O=C(O)c1ccc2ccccc2c1
167,0.02774947368421099,1.06,1.087749473684211,CCOc1ccc2ccccc2c1
168,0.1709604999999994,1.327,1.1560395000000006,COc1cc([N+](=O)[O-])ccc1NC(C)=O
169,0.04179499999999936,1.073,1.0312050000000006,CC=Cc1ccc(OC(C)=O)c(OC)c1
170,0.01332800000000045,1.092,1.1053280000000005,COc1cc(C)ccc1O
171,0.0029720000000003077,0.981,0.9839720000000003,CC(C=O)c1ccccc1
172,0.01601560975609817,1.29,1.3060156097560982,Cc1ccccc1NC(=N)NC(=N)N
173,0.08653111111111045,1.09,1.0034688888888896,CC(=O)OC(C)c1ccccc1
174,0.046822999999999615,1.104,1.0571770000000005,CCOC(=O)CC(=O)c1ccccc1
175,0.02153111111111028,1.025,1.0034688888888896,CCOC(=O)c1ccc(C)cc1
176,0.1454244897959197,0.9670000000000001,0.8215755102040804,CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC
177,0.02614052631578967,1.3030000000000002,1.3291405263157898,CCOc1ccc2nc(N)sc2c1
178,0.09941185185185142,1.42,1.3205881481481485,ON=Cc1ccccc1O
179,0.017386000000000568,1.052,1.0693860000000006,CC=Cc1ccc(OCC)c(O)c1
180,0.031600666666664834,1.286,1.3176006666666649,CC(CN=Cc1ccccc1O)N=Cc1ccccc1O
181,0.0012490322580649416,1.386,1.3872490322580648,ClCc1ccc(Cl)cc1Cl
182,0.10493565217391354,1.348,1.2430643478260865,c1ccc2[nH]nnc2c1
183,0.059833600000000375,1.238,1.2978336000000004,c1ccc2scnc2c1
184,0.024388965517241568,1.11,1.0856110344827585,Cc1cc2ccccc2[nH]1
185,0.04153666666666678,1.306,1.3475366666666668,Clc1ccccc1Cl
186,0.06273999999999935,1.213,1.2757399999999994,Nc1ccccc1Cl
187,0.0014299999999994872,0.88,0.8814299999999995,Cc1ccc(C)c(C)c1
188,0.02789379310344786,0.975,1.0028937931034478,Cc1ccc(C)c(N)c1
189,0.2381153846153854,2.398,2.1598846153846147,BrCC(Br)CBr
190,0.021963636363636962,0.805,0.7830363636363631,CCC(C)C=O
191,0.013864347826087697,0.9440000000000001,0.9301356521739124,CCC(N)CO
192,0.016140000000000043,1.306,1.28986,OC(CCl)CCl
193,0.022484999999999422,0.7490000000000001,0.7714849999999995,CC1CCCC1
194,0.0013399999999994527,0.86,0.8613399999999994,CC1CCCO1
195,0.09714750000000039,1.308,1.2108524999999997,O=C1OCCO1
196,0.006663589743588827,0.826,0.8193364102564111,CC(C)N(CCO)C(C)C
197,0.13285430894309114,2.471,2.6038543089430912,CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O
198,0.035218787878788405,1.392,1.4272187878787883,Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
199,0.03365157894736659,1.09,1.1236515789473667,CC(C)=CC1C(C(=O)OC2CC(=O)C(C3C=CCC3)=C2C)C1(C)C
200,0.09622148148148124,1.75,1.8462214814814812,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
201,0.15090749999999864,1.419,1.5699074999999987,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
202,0.09514083333333212,1.58,1.6751408333333322,Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
203,0.07641538461538588,1.3330000000000002,1.2565846153846143,COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-]
204,0.2365213333333327,1.24,1.0034786666666673,CC(=O)CC(=O)Nc1ccc(C)cc1C
205,0.18434264150943447,1.08,1.2643426415094345,Cc1ccccc1NC(=N)Nc1ccccc1C
206,0.11693793103448247,1.5,1.3830620689655175,O=Cc1cc([N+](=O)[O-])ccc1O
207,0.017693333333334005,1.077,1.094693333333334,CC=Cc1ccc(O)c(OC)c1
208,0.15182166666666674,1.3659999999999999,1.5178216666666666,C=C(CC(=O)O)C(=O)O
209,0.09712777777777715,0.976,0.8788722222222228,CC(C)C(=O)OC(=O)C(C)C
210,0.2814933333333344,1.27,0.9885066666666656,CCN(CC)C(=S)SSC(=S)N(CC)CC
211,0.036576499999999124,1.2209999999999999,1.1844235000000007,CCOC(=O)C1CC2CC1C1OC21
212,0.04954117647058742,0.8859999999999999,0.8364588235294125,C=C(C)C(=O)OCC(C)C
213,0.05754117647058754,0.894,0.8364588235294125,C=C(C)C(=O)OCCCC
214,0.1003400000000001,1.31,1.4103400000000001,Cl[Si](Cl)(Cl)c1ccccc1
215,0.03454133333333331,1.436,1.4014586666666666,O=[N+]([O-])c1cccc(C(F)(F)F)c1
216,0.08690909090909105,1.6369999999999998,1.7239090909090908,O=[N+]([O-])c1cccc(S(=O)(=O)O)c1
217,0.02703428571428479,0.92,0.8929657142857153,CC(C)(C)C1CCC(O)CC1
218,0.10250150000000069,1.056,1.1585015000000007,CC(C)(C)c1ccc(C(=O)O)cc1
219,0.05454928571428508,0.8740000000000001,0.9285492857142852,C=C(C)c1ccccc1
220,0.011243571428571686,1.254,1.2652435714285717,ClC(Cl)c1ccccc1
221,0.12337826086956505,1.301,1.1776217391304349,NC(=O)c1cnccn1
222,0.09250594594594541,1.253,1.1604940540540545,CCOC(=O)c1ccc([N+](=O)[O-])cc1
223,0.012434444444444082,0.845,0.8325655555555559,CC1=CCC(C(C)C)=CC1
224,0.034455000000000235,0.987,1.0214550000000002,CC(C)c1ccc(O)cc1
225,0.027514999999999956,1.0490000000000002,1.0214850000000002,CN(C)c1ccc(N)cc1
226,0.04932580645161244,1.26,1.2106741935483876,COc1ccc(C(=O)Cl)cc1
227,0.11885548387096723,1.652,1.5331445161290327,O=[N+]([O-])c1ccc(CBr)cc1
228,0.040524827586206236,1.172,1.1314751724137937,C=Cc1ccc([N+](=O)[O-])cc1
229,0.06027103448275817,1.222,1.1617289655172418,COc1ccc([N+](=O)[O-])cc1
230,0.31701806451612957,0.855,1.1720180645161296,CC(=O)c1ccc([N+](=O)[O-])cc1
231,0.030485714285714227,1.32,1.2895142857142858,O=C=Nc1ccc([N+](=O)[O-])cc1
232,0.021070000000000477,0.82,0.7989299999999995,CCN(CC)CCN
233,0.09595679999999973,1.018,1.1139567999999997,ClCc1ccccc1
234,0.013768000000000447,1.159,1.1452319999999996,N#Cc1cccnc1
235,0.008418064516128365,0.868,0.8764180645161284,CNC1CCCCC1
236,0.044697599999999116,0.9840000000000001,1.0286975999999992,CNc1ccccc1
237,0.031342857142858005,1.0270000000000001,0.9956571428571421,OCC1CCCCO1
238,0.09413230769230818,1.06,0.9658676923076919,O=NN1CCCCC1
239,0.02327199999999996,1.034,1.057272,CC1(C)OCC(CO)O1
240,0.004770000000000607,1.226,1.2212299999999994,O=Cc1cccc(O)c1
241,0.20133749999999928,1.4280000000000002,1.2266625000000009,C1N2CN3CN1CN(C2)C3
242,0.13854327868852345,1.1840000000000002,1.3225432786885236,c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1
243,0.10276918918918954,1.307,1.4097691891891895,CC(Oc1cccc(Cl)c1)C(=O)O
244,0.11382769230769285,1.216,1.3298276923076928,Oc1cccc(Nc2ccccc2)c1
245,0.5262331147540975,1.7,2.2262331147540975,Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
246,0.07437960396039411,0.9390000000000001,1.0133796039603942,CCCCCCCCc1ccc(Nc2ccc(CCCCCCCC)cc2)cc1
247,0.07174000000000058,1.063,1.1347400000000005,c1ccc(Oc2ccccc2)cc1
248,0.03478307692307625,0.95,0.9152169230769237,CCCCCCC(C=O)=Cc1ccccc1
249,0.04613913043478335,1.21,1.2561391304347833,c1cc(OCC2CO2)cc(OCC2CO2)c1
250,0.02337500000000059,1.1079999999999999,1.1313750000000005,Cc1ccc(OC(=O)Cc2ccccc2)cc1
251,0.08110000000000095,0.9420000000000001,1.023100000000001,CCC(C)Nc1ccc(NC(C)CC)cc1
252,0.027531111111110285,1.031,1.0034688888888896,CCOC(=O)Cc1ccccc1
253,0.09765028571428491,1.136,1.038349714285715,CCOC(=O)Nc1ccccc1
254,0.10577391304347872,1.284,1.3897739130434787,S=C(Nc1ccccc1)Nc1ccccc1
255,0.027086153846154204,1.082,1.1090861538461543,O=C(Cc1ccccc1)OCCc1ccccc1
256,0.002945806451612354,1.065,1.0620541935483876,COc1ccc(N)c(C)c1
257,0.018043636363636928,1.0959999999999999,1.1140436363636368,COc1ccc(OC)c(N)c1
258,0.02385142857142819,0.8079999999999999,0.7841485714285718,C=CCN(CC=C)CC=C
259,0.04552482758620635,1.177,1.1314751724137937,O=[N+]([O-])C=Cc1ccccc1
260,0.016488000000000613,0.9690000000000001,0.9854880000000007,CC(C)(O)CCc1ccccc1
261,0.04452708333333255,0.99,0.9454729166666674,CC(=O)OC(C)(C)CCc1ccccc1
262,0.04653111111111041,1.05,1.0034688888888896,COC(=O)CCc1ccccc1
263,0.028548235294117097,1.078,1.049451764705883,COC(=O)C=Cc1ccccc1
264,0.03750000000000053,1.044,1.0815000000000006,C(=Cc1ccccc1)c1ccccc1
265,0.01972949999999929,1.0,0.9802705000000007,CCCC(=O)OCc1ccccc1
266,0.015772800000000364,1.128,1.1437728000000003,O=C(C=Cc1ccccc1)OCc1ccccc1
267,0.054861904761904,0.799,0.744138095238096,C=COCC(CC)CCCC
268,0.028709999999999347,0.99,0.9612900000000006,CC(C)C(=O)OCCc1ccccc1
269,0.11384577777777838,1.026,1.1398457777777784,c1ccc(CNCc2ccccc2)cc1
270,0.033807894736841426,1.054,1.0201921052631586,CC(=O)OCC=Cc1ccccc1
271,0.04798826086956465,1.044,0.9960117391304354,CC(C)C(=O)OCCOc1ccccc1
272,0.020079333333333782,0.96,0.9399206666666662,CCOC1CCC=CO1
273,0.027729499999999296,1.008,0.9802705000000007,Cc1ccc(OC(=O)C(C)C)cc1
274,0.058027999999999746,1.042,0.9839720000000003,Cc1ccc(CC=O)cc1
275,0.050717575757576405,1.249,1.2997175757575765,NCC(O)c1ccc(O)cc1
276,0.05671947368421004,1.1,1.04328052631579,COc1ccc(COC(C)=O)cc1
277,0.007382857142857802,0.937,0.9443828571428579,CCCCCCCCCc1ccc(O)cc1
278,0.08818000000000015,1.17,1.25818,O=C=Nc1ccc(N=C=O)cc1
279,0.010249999999999426,1.08,1.0697500000000006,O=COCc1ccccc1
280,0.018883571428571,0.941,0.959883571428571,COc1ccc(C)cc1
281,0.1561238095238089,1.138,0.981876190476191,CC(C)OC(=O)OOC(=O)OC(C)C
282,0.10196923076923015,0.98,0.8780307692307698,CCCCOC(=O)C=CC(=O)OCCCC
283,0.08612499999999934,0.904,0.8178750000000007,CC(=O)OCC=C(C)CCC=C(C)C
284,0.09008846153846084,0.899,0.8089115384615392,CCC(=O)OCC=C(C)CCC=C(C)C
285,0.09108846153846084,0.9,0.8089115384615392,CCC(=O)OCC=C(C)CCC=C(C)C
286,0.06501387096774092,0.9179999999999999,0.852986129032259,O=C1CCCCCCCCCCCCCCO1
287,0.09026620689655318,0.9640000000000001,0.8737337931034469,CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCO
288,0.0512857142857146,0.8809999999999999,0.8297142857142853,CCCOC(=O)CC
289,0.02834461538461497,0.87,0.898344615384615,Cc1ccc(C)cc1
290,0.0019907692307685743,1.0490000000000002,1.0509907692307687,Cc1ccc(S)cc1
291,0.03669759999999944,0.992,1.0286975999999994,Cc1ccc(N)cc1
292,0.05181931034482812,1.005,0.9531806896551718,CN1CCC(O)CC1
293,0.08802124999999927,1.227,1.1389787500000008,C1CC2OC2CC1C1CO1
294,0.00761764705882384,1.205,1.1973823529411762,ClCC1CO1
295,0.0038338461538457436,0.9620000000000001,0.9658338461538458,C=CCOCC1CO1
296,0.08134666666666646,0.9390000000000001,1.0203466666666665,C=CCCl
297,0.09068571428571459,0.8220000000000001,0.9126857142857147,C=CCO
298,0.06932857142857096,1.07,1.000671428571429,CC(C)OP(C)(=O)F
299,0.02190500000000073,0.79,0.8119050000000008,C[Si](C)(C)O[Si](C)(C)C
300,0.03906956521738825,0.941,0.9019304347826117,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
301,0.008618124999999366,0.8590000000000001,0.8676181249999995,C#CC(C)(O)CC(C)C
302,0.008692173913042556,0.9179999999999999,0.9093078260869574,CC(CCO)CCCC(C)(C)O
303,0.04909999999999903,1.2109999999999999,1.1619000000000008,CCCC(C)Br
304,0.012963636363636843,0.7959999999999999,0.7830363636363631,CCCC(C)=O
305,0.011834000000000455,0.981,0.9691659999999995,CC(O)CC=O
306,0.05575199999999958,1.218,1.2737519999999996,O=C(O)CCS
307,0.010780000000000456,0.912,0.9012199999999996,COCC(C)O
308,0.026921666666667177,0.835,0.8080783333333328,CN(C)CCN
309,0.030671034482758097,0.737,0.7676710344827581,CC(C)NC(C)C
310,0.1357162500000002,1.484,1.3482837499999998,O=C1C=CC(=O)O1
311,0.1553836734693872,1.2790000000000001,1.123616326530613,CCOP(=S)(OCC)Oc1cc(C)[nH]n1
312,0.04339999999999944,1.038,1.0813999999999995,Cc1cccc(O)c1
313,0.03969759999999933,0.9890000000000001,1.0286975999999994,Cc1cccc(N)c1
314,0.031323636363635776,1.27,1.3013236363636358,Oc1cccc(O)c1
315,0.139730769230769,1.156,1.016269230769231,COC(=O)CC(=O)OC
316,0.07972352941176375,1.0859999999999999,1.006276470588236,CC(CCl)OC(C)CCl
317,0.03314571428571367,1.014,1.0471457142857137,Cc1cc(C)cc(O)c1
318,0.06362000000000034,0.925,0.8613799999999997,CN1CN(C)CN(C)C1
319,0.017627777777778242,1.192,1.1743722222222217,O=c1ccocc1
320,0.09853076923076853,0.8690000000000001,0.7704692307692316,CCCCCCCCOC(=O)C(C)C
321,0.06679499999999916,0.858,0.7912050000000008,CCCCOC(=O)CC(C)C
322,0.06631111111111043,0.8675,0.8011888888888896,CCCCOC(=O)CCC
323,0.03095333333333239,0.879,0.8480466666666676,O=C1CCCCCCCCCCCCCCCO1
324,0.055329999999999435,0.966,1.0213299999999994,CCCCC(=O)O
325,0.0025307692307697804,0.773,0.7704692307692302,C=COCC(C)C
326,0.09764545454545415,1.933,1.835354545454546,BrCCCBr
327,0.060349999999999904,0.6409999999999999,0.7013499999999998,C=CCCC
328,0.0086095238095234,0.873,0.8816095238095234,CCCCCl
329,0.017706315789473348,0.852,0.8697063157894733,COCCN
330,0.050188888888888505,0.7509999999999999,0.8011888888888884,C=COCC
331,0.005998666666666597,0.99,0.9840013333333334,c1cc[nH]c1
332,0.022692222222222447,0.904,0.8813077777777776,C1CCOC1
333,0.029075000000000517,0.9990000000000001,0.9699249999999996,C1CCSC1
334,0.02636842105263071,0.7959999999999999,0.7696315789473692,CC(C)(C)OOC(C)(C)C
335,0.12600799999999923,1.499,1.6250079999999993,O=C(O)C=CC(=O)O
336,0.053285714285714714,0.883,0.8297142857142853,CC(=O)OCC(C)C
337,0.112730555555556,0.8640000000000001,0.7512694444444441,CCCCCCCCCCCCCC(=O)OC(C)C
338,0.09153076923076842,0.862,0.7704692307692316,CCCCCCCCCC(=O)OCC
339,0.12410769230769181,1.785,1.6608923076923081,BrCCCCBr
340,0.004539999999999322,0.877,0.8815399999999993,NCCCCN
341,0.0228509090909097,1.006,0.9831490909090903,OCCCCO
342,0.0331333333333339,1.181,1.1478666666666661,OCC#CCO
343,0.031060799999999555,0.736,0.7670607999999995,CCCCNC
344,0.020135652173912222,0.91,0.9301356521739123,CCNCCO
345,0.033219047619047926,1.048,1.0147809523809521,C=COCCCl
346,0.019515000000000393,0.7909999999999999,0.7714849999999995,C1CCCCC1
347,0.01045999999999958,0.8109999999999999,0.8214599999999995,C1=CCCCC1
348,0.00949567567567522,0.759,0.7684956756756752,CC(C)CNCC(C)C
349,0.04558363636363638,1.0038,1.0493836363636364,CC(O)CNCC(C)O
350,0.05779411764705933,0.812,0.7542058823529407,CCCCCCC(C)=O
351,0.18300799999999962,1.12,0.9369920000000005,CC(=O)OCCOCCOCCOC(C)=O
352,0.07550666666666594,1.176,1.100493333333334,CCCCCCBr
353,0.01418071428571488,0.8170000000000001,0.8028192857142852,CCCCCCO
354,0.04247925925925877,0.951,0.9934792592592587,NCCNCCN
355,0.08175675675675609,0.961,0.8792432432432439,CCCCCCCC(=O)Cl
356,0.043800000000000394,0.945,0.9011999999999996,N#CCCCCC#N
357,0.03437600000000052,0.9009999999999999,0.8666239999999994,CCCCOCCO
358,0.045980000000000465,0.99,0.9440199999999995,COCCOCCO
359,0.0867759999999993,0.88,0.7932240000000007,C=CCCCCCCCCC(=O)OC
360,0.06034054054053972,0.8640000000000001,0.8036594594594604,CCCCCCCCCl
361,0.0064956756756752165,0.762,0.7684956756756752,CCCCNCCCC
362,0.07540625000000001,0.914,0.83859375,COCCOCCOC
363,0.08496363636363558,0.868,0.7830363636363644,CCCCCCCCOC(C)=O
364,0.07581111111111039,0.877,0.8011888888888896,CCCCCCCOC=O
365,0.08379499999999918,0.875,0.7912050000000008,CCCCCCCCOC=O
366,0.09085499999999924,0.902,0.8111450000000008,CCOCCOCCOCC
367,0.01369217391304256,0.9229999999999999,0.9093078260869574,OCCCCCCCCCCO
368,0.13729523809523736,0.986,0.8487047619047626,COCCOCCOCCOC
369,0.03484785714285621,0.8220000000000001,0.7871521428571439,CCCCCCCCCCCCCO
370,0.13757105263158065,0.9440000000000001,0.8064289473684194,CCCCOCCOCCOCCOCCOCCCC
371,0.35441609467456203,1.209,1.563416094674562,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O
372,0.05902444444444388,1.082,1.0229755555555562,CNC(=O)Oc1ccccc1OC(C)C
373,0.017450322580644495,0.991,0.9735496774193555,COCCc1ccccn1
374,0.11280909090909086,2.665,2.552190909090909,O=CC(Br)(Br)Br
375,0.034780833333333816,0.971,0.9362191666666662,CC(=O)C(C)(C)O
376,0.061684000000000294,1.99,1.9283159999999997,O=C1OC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
377,0.024484827586206626,1.94,1.9644848275862066,O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
378,0.07014166666666588,1.0979999999999999,1.027858333333334,C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
379,0.15047857142857235,1.03,1.1804785714285724,CC(=CCCC1(C)C2CC3C(C2)C31C)CO
380,0.0168023529411766,0.95,0.9331976470588234,CCC(CC)(CO)CO
381,0.12208611111110979,0.879,0.7569138888888902,CCCCC(CC)CO[Si](OCC(CC)CCCC)(OCC(CC)CCCC)OCC(CC)CCCC
382,0.014245714285713418,0.93,0.9157542857142866,CCCCC(CC)(CO)CO
383,0.08158539682539612,1.265,1.346585396825396,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
384,0.14126341463414582,1.278,1.1367365853658542,C=CP(=O)(OCCCl)OCCCl
385,0.049188888888888616,0.752,0.8011888888888886,C=C(C)OC
386,0.1883125000000001,1.8430000000000002,1.6546875,O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
387,0.05932999999999933,0.9620000000000001,1.0213299999999994,CCC(C)C(=O)O
388,0.06528181818181777,1.365,1.2997181818181822,COC(=O)C(Cl)Cl
389,0.08118285714285767,1.3659999999999999,1.4471828571428575,COc1ccc(N)c2c1C(=O)c1ccccc1C2=O
390,0.5328453333333327,1.8,2.3328453333333328,O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2cccc(S(=O)(=O)O)c21
391,0.4910090196078416,1.7690000000000001,2.2600090196078417,Nc1ccc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12
392,0.03519902439024425,0.9790000000000001,1.0141990243902443,C=C1N(C)c2ccccc2C1(C)C
393,0.4966875999999991,1.8159999999999998,2.312687599999999,O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)ccc2c1
394,0.22548062499999943,1.58,1.3545193750000006,CC1(C)C(=O)N(Cl)C(=O)N1Cl
395,0.1064971428571424,1.399,1.2925028571428576,CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
396,0.02734068965517289,1.24,1.2673406896551729,Cc1ccc(O)c([N+](=O)[O-])c1
397,0.07983928571428534,1.511,1.4311607142857146,Nc1ccc(O)c([N+](=O)[O-])c1
398,0.1110999999999992,1.1,0.9889000000000009,Cc1cc(OC(=O)N(C)C)n(C(C)C)n1
399,0.0964306382978739,1.114,1.0175693617021262,CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1
400,0.0338514285714282,1.36,1.326148571428572,O=[N+]([O-])c1ccccc1Nc1ccccc1
401,0.24046243902439102,1.5019999999999998,1.7424624390243908,Nc1cccc2cc(S(=O)(=O)O)ccc12
402,0.220984210526316,1.423,1.643984210526316,O=S(=O)(O)c1ccc2ccccc2c1
403,0.10226930232558207,1.22,1.322269302325582,Oc1ccc(Cl)cc1Cc1ccccc1
404,0.15464000000000033,1.4369999999999998,1.2823599999999995,S=C(SSSSC(=S)N1CCCCC1)N1CCCCC1
405,0.00014352941176420941,1.145,1.1448564705882358,CC=Cc1ccc2c(c1)OCO2
406,0.050765263157894314,1.175,1.1242347368421057,COC(=O)c1ccc(C(=O)OC)cc1
407,0.017907586206896697,1.217,1.2349075862068968,Cc1nc2ccccc2s1
408,0.03334764705882387,0.863,0.8296523529411761,CC1CN(C)CCN1C
409,0.002783157894738597,1.04,1.0372168421052614,C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
410,0.012992941176470207,1.186,1.1730070588235297,CCOc1cc(C=O)ccc1O
411,0.05211724137931095,0.75,0.697882758620689,CCN(CC)CC
412,0.08609806451612911,1.4280000000000002,1.5140980645161293,Nc1cc(C(F)(F)F)ccc1Cl
413,0.16406129032258132,1.5119999999999998,1.676061290322581,Nc1ccc(S(=O)(=O)O)cc1
414,0.0857220000000003,1.4140000000000001,1.4997220000000004,CC(=O)Nc1ccc(S(N)(=O)=O)cc1
415,0.2103200000000005,1.4509999999999998,1.6613200000000004,O=C(O)c1cccc(C(=O)O)c1
416,0.0018899999999997252,1.3769999999999998,1.37511,O=C(Cl)c1ccc(Cl)cc1
417,0.030023783783784674,0.938,0.9680237837837846,CC(C)(N)Cc1ccccc1
418,0.06765555555555469,0.8909999999999999,0.8233444444444452,CCOC(OCC)OCC
419,0.011817142857142082,1.121,1.132817142857142,O=C(C=Cc1ccccc1)OCC=Cc1ccccc1
420,0.038709999999999356,1.0,0.9612900000000006,CCC(=O)OCCCc1ccccc1
421,0.012337692307692771,1.0290000000000001,1.0166623076923074,O=CCc1ccccc1
422,0.02554666666666583,0.987,0.9614533333333342,NCCCN1CCOCC1
423,0.03514571428571367,1.012,1.0471457142857137,CCc1ccc(O)cc1
424,0.004770000000000607,1.226,1.2212299999999994,O=Cc1ccc(O)cc1
425,0.028530769230769804,0.799,0.7704692307692302,CCCC(C)C=O
426,0.08803199999999989,1.321,1.232968,O=c1ccc(=O)[nH][nH]1
427,0.03731428571428619,0.95,0.9126857142857138,CC(=O)CC(C)(C)O
428,0.03567272727272752,1.875,1.9106727272727275,O=C(O)CS(=O)(=O)O
429,0.0626499999999991,0.764,0.7013500000000009,CC(=CC(C)(C)C)CC(C)(C)C
430,0.009070000000000467,0.8079999999999999,0.7989299999999995,CCNCCN(C)C
431,0.12058260869565396,0.861,0.740417391304346,CCCCCCCCCCCCCCCCCC(=O)OCCCC
432,0.09749062499999916,0.855,0.7575093750000008,CCCCCCCCCCCCCC(=O)OC
433,0.13163636363636477,0.868,0.7363636363636352,CCCCCCCCCCCCCCCCCC(N)=O
434,0.45615560975609704,1.3459999999999999,1.802155609756097,Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O
435,0.03487160000000067,1.173,1.2078716000000007,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O
436,0.04619454545454227,1.28,1.2338054545454578,CC(=O)OCC1OC(OC2(COC(C)=O)OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
437,0.0986246153846162,1.06,0.9613753846153839,CC(C)(CO)CO
438,0.03267633333333286,0.98,0.9473236666666671,C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1
439,0.05224874999999918,1.016,0.9637512500000008,CC1(C)CC(=O)CC(=O)C1
440,0.059929999999999595,1.261,1.3209299999999995,CC(=O)C(=O)O
441,0.17618108108107866,1.05,1.2261810810810787,C=CC1(C)C=C2CCC3C(C)(C(=O)O)CCCC3(C)C2CC1
442,0.09241093749999818,1.1420000000000001,1.2344109374999983,CCCCN(CCCC)S(=O)(=O)c1ccc(Cl)cc1
443,0.22818000000000005,1.227,1.4551800000000001,O=S(=O)(c1ccccc1)c1ccccc1
444,0.3441749999999979,1.128,1.4721749999999978,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
445,0.4343417142857142,1.7790000000000001,2.2133417142857144,O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
446,0.13042666666666758,0.978,1.1084266666666676,CC1(C)C2CC=C(CCO)C1C2
447,0.08716520000000094,0.996,1.083165200000001,CC(=O)OCCC1=CCC2CC1C2(C)C
448,0.24378999999999906,1.4180000000000001,1.6617899999999992,O=c1c2ccccc2c2ccc3c(=O)c4ccccc4c4ccc1c2c34
449,0.008991836734694614,1.4269999999999998,1.4180081632653052,Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
450,0.07176666666666676,1.423,1.4947666666666668,O=C1c2ccccc2C(=O)c2c(O)cccc21
451,0.14011333333333353,1.7469999999999999,1.6068866666666664,O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
452,0.3731775862068958,1.505,1.8781775862068957,Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O
453,0.1978019672131197,1.32,1.5178019672131198,COC(=O)C1C2CC3c4[nH]c5ccccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC
454,0.08909173913043533,1.2009999999999998,1.2900917391304352,COc1ccc(C(=O)c2ccccc2)c(O)c1
455,0.23360686567164146,1.9380000000000002,1.7043931343283587,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
456,0.04973500000000097,1.381,1.331264999999999,O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1
457,0.48660944000000317,1.537,2.023609440000003,O=C(Nc1cccc2c(=O)c3c(ccc4c5cc(NC(=O)c6ccccc6)c6c(=O)c7ccccc7c(=O)c6c5[nH]c43)c(=O)c12)c1ccccc1
458,0.3691685245901646,2.31,1.9408314754098355,O=c1[nH]cnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
459,0.000654411764705376,1.4,1.4006544117647053,O=C(Cc1ccccc1)OC1=C(OC(=O)Cc2ccccc2)C(=O)OC1=O
460,0.016888000000000458,1.253,1.2698880000000003,O=C1NC(CCCl)Oc2ccccc21
461,0.004159000000000246,1.47,1.4658409999999997,O=C1OC(=O)C(OC(=O)c2ccccc2)=C1OC(=O)c1ccccc1
462,0.06156799999999851,1.04,1.1015679999999985,CC1CCC(C(C)C)C(OC(=O)c2ccccc2N)C1
463,0.06394000000000033,1.137,1.2009400000000003,Nc1cccc2ccccc12
464,0.1270053658536593,0.997,1.1240053658536593,CC1NCCOC1c1ccccc1
465,0.049882666666666076,0.985,0.9351173333333339,CCN(CC)C(=O)c1cccc(C)c1
466,0.11886800000000042,1.205,1.3238680000000005,Nc1ccc(-c2ccc(Cl)cc2)cc1
467,0.02898171428571361,1.078,1.0490182857142865,CN1C2CCC1CC(O)C2
468,0.1807965853658542,1.07,1.2507965853658543,c1ccc(N=NNc2ccccc2)cc1
469,0.04907043478260942,1.0490000000000002,1.0980704347826096,CCCCCCc1ccc(O)cc1O
470,0.20334545454545472,0.78,0.9833454545454547,Cc1cc(C)c(N)cc1C
471,0.045249999999999346,1.115,1.0697500000000006,CC1=CC(=O)C(C)=CC1=O
472,0.007434444444444077,0.84,0.8325655555555559,C=C(C)C1CC=C(C)CC1
473,0.16640714285714275,1.0959999999999999,0.9295928571428571,CCC(=O)OCC(COC(=O)CC)OC(=O)CC
474,0.017928799999999523,1.013,1.0309287999999994,N#CCc1ccccc1
475,0.032994545454544943,0.985,1.017994545454545,NCCN1CCNCC1
476,0.3975185714285707,1.53,1.1324814285714293,O=NN1CCN(N=O)CC1
477,0.12402222222222159,0.977,0.8529777777777784,CCCCOC(=O)CCC(=O)OCCCC
478,0.07681111111111039,0.878,0.8011888888888896,CCCCC(=O)OCCC
479,0.060447857142857275,1.083,1.0225521428571427,O=CCCCC(O)C=O
480,0.009969444444445918,0.873,0.8630305555555541,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
481,0.19460285714285686,1.59,1.3953971428571432,O=C1CSC(=S)N1
482,0.026671034482758094,0.741,0.7676710344827581,CCCNCCC
483,0.11572250000000195,0.862,0.746277499999998,CCCCCCCCCCCCCCCC(=O)OC(C)C
484,0.033580999999999306,0.8270000000000001,0.7934190000000008,CCCCCCCCCO
485,0.07335919999999907,0.981,0.9076408000000009,CCCCOCCOCCOCCO
486,0.08608846153846084,0.895,0.8089115384615392,C=CC(C)(CCC=C(C)C)OC(=O)CC
487,0.1178332142857148,1.1640000000000001,1.0461667857142853,Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C
488,0.15465919999999844,1.683,1.8376591999999985,Nc1ccc(O)c2c1C(=O)c1c(O)ccc(N)c1C2=O
489,0.08997826086956384,1.238,1.3279782608695638,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
490,0.1974946341463406,1.42,1.6174946341463405,CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
491,0.013807999999999376,1.2309999999999999,1.2171920000000005,COc1cccc(C=O)c1O
492,0.03579586206896512,1.42,1.3842041379310348,S=c1[nH]c2ccccc2s1
493,0.1206133333333339,1.694,1.8146133333333339,O=C(O)c1cc(O)c(O)c(O)c1
494,0.2214417857142834,1.4680000000000002,1.6894417857142836,O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O
495,0.04940756097561183,0.845,0.7955924390243881,CC(=CCO)CCCC(C)CCCC(C)CCCC(C)C
496,0.04178266666666586,1.055,1.013217333333334,COc1cccc(OC)c1
497,0.058173870967741514,1.0590000000000002,1.1171738709677417,CCCCCCCCCCCCOS(=O)(=O)O
498,0.24760322580645322,1.171,0.9233967741935468,CN(C)P(=O)(OP(=O)(N(C)C)N(C)C)N(C)C
499,0.5755568627451035,1.73,2.3055568627451035,O=C1c2ccccc2C(=O)c2c1ccc(OC1OC(COC3OCC(O)C(O)C3O)C(O)C(O)C1O)c2O
500,0.09819589743589763,1.203,1.3011958974358977,Nc1ccc2c(c1)Cc1ccccc1-2
501,0.055210000000000425,1.112,1.1672100000000005,NCCc1ccc(Cl)cc1
502,0.02505419354838767,1.037,1.0620541935483876,CCOc1ccc(N)cc1
503,0.04636307692307762,1.1,1.0536369230769225,C1CC2(CCO1)CO2
504,0.17166923076923113,1.284,1.4556692307692312,C1=Cc2c3ccc4ccccc4c3cc3cccc1c23
505,0.07471500000000031,1.2570000000000001,1.3317150000000004,c1cc2c3c(c1)ccc1cccc(c13)C2
506,0.16966923076923113,1.286,1.4556692307692312,c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12
507,0.20776206896551552,1.232,1.4397620689655155,c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21
508,0.07239783783783826,1.187,1.2593978378378383,c1ccc2c(c1)ccc1cccnc12
509,0.1343139130434785,1.2919999999999998,1.4263139130434783,c1ccc2c(c1)ccc1c3ccccc3sc21
510,0.011075200000000063,1.27,1.2589248,c1cnc2cnncc2c1
511,0.11353181818181901,1.37,1.256468181818181,C1C2C3C2C2C1C32
512,0.02624923076923147,0.914,0.8877507692307686,C1CC2CCC1C2
513,0.005103529411765395,0.882,0.8768964705882346,C1CC2CCCC(C1)C2
514,0.03246500000000041,1.052,1.0195349999999996,C1CSC1
515,0.04618714285714298,1.1159999999999999,1.069812857142857,c1cn[nH]c1
516,0.11375846153846148,1.055,1.1687584615384614,c1cocn1
517,0.05058800000000008,1.198,1.248588,c1cscn1
518,0.10517384615384628,1.274,1.1688261538461537,c1nc[nH]n1
519,0.11600680851063783,1.278,1.1619931914893622,CCOP(=S)(OCC)Oc1cnccn1
520,0.6031333333333337,1.751,1.1478666666666661,C1OC1C1CO1
521,0.1419014925373151,0.9940000000000001,0.852098507462685,CCCCCCCCCCCC(=O)OCCSC#N
522,0.06742898550724474,1.119,1.1864289855072447,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
523,0.062482631578947734,1.28,1.3424826315789478,[O-][n+]1c2ccccc2nc2ccccc21
524,0.006184615384615455,1.6909999999999998,1.6848153846153844,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
525,0.03154374999999998,1.713,1.68145625,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
526,0.09456999999999938,1.73,1.8245699999999994,ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl
527,0.05562230769230769,1.554,1.4983776923076924,O=[N+]([O-])c1c(F)cc(F)cc1F
528,0.5288599999999997,1.89,1.3611400000000002,O=c1[nH]cnc2[nH]ncc12
529,0.06659428571428627,1.59,1.5234057142857138,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
530,0.04752378378378341,1.56,1.5124762162162166,ClC1=CC(Cl)C(Cl)C(Cl)C1Cl
531,0.04581354838709695,1.48,1.525813548387097,FC(F)(F)c1ccc(Cl)cc1Cl
532,0.38116869565217315,2.08,1.698831304347827,Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1
533,0.037943999999999756,1.072,1.1099439999999998,COc1ccccc1F
534,0.0667118181818187,1.195,1.2617118181818188,Nc1c2c(nc3ccccc13)CCCC2
535,0.11995842105263188,1.161,1.280958421052632,Nc1ccc(-c2ccc(F)cc2)cc1
536,0.10706956521739064,0.93,0.8229304347826094,CCCCN(CCCC)C(=O)CF
537,0.08074000000000026,1.42,1.5007400000000002,Fc1cc(F)c(F)cc1F
538,0.04697421052631512,1.09,1.043025789473685,CP(=O)(F)OC1CCCCC1
539,0.14801047619047591,1.369,1.220989523809524,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
540,0.037447857142857366,1.06,1.0225521428571427,COC1C=CC(OC)O1
541,0.11156982456140452,1.24,1.1284301754385955,CCOP(=S)(OCC)Sc1nc(C)cc(C)n1
542,0.029476470588235104,1.72,1.6905235294117649,FC(F)(F)C(F)(Cl)C(Cl)(Cl)C(F)(F)F
543,0.027446511627907233,1.883,1.8555534883720928,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br
544,0.19939238095238077,1.7590000000000001,1.9583923809523809,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
545,0.012772000000000228,1.653,1.6402279999999998,O=C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
546,0.2189508474576256,1.354,1.5729508474576257,COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
547,0.06326666666666658,1.949,2.0122666666666666,Fc1c(F)c(F)c(Br)c(F)c1F
548,0.059537692307692014,1.6540000000000001,1.7135376923076922,Fc1c(F)c(F)c(Cl)c(F)c1F
549,0.01229411764705901,1.903,1.915294117647059,Fc1ccccc1I
550,0.10748705882352905,1.609,1.501512941176471,O=C(CF)Nc1ccc(Br)cc1
551,0.02603157894736885,1.4580000000000002,1.484031578947369,FCCCBr
552,0.15681818181818186,0.7170000000000001,0.8738181818181819,CCF
553,0.028999999999999693,1.645,1.6160000000000003,FC(Cl)C(Cl)(Cl)Cl
554,0.09778947368421109,1.5119999999999998,1.6097894736842109,FC(Cl)C(F)(F)Cl
555,0.02202499999999996,1.435,1.412975,NC(=O)C(F)(F)F
556,0.05430833333333318,2.248,2.3023083333333334,FC(F)(Br)C(F)(Cl)Br
557,0.282043265306122,1.841,2.123043265306122,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
558,0.11358999999999964,1.72,1.8335899999999996,FC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
559,0.13156624999999966,1.67,1.8015662499999996,FC1=C(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
560,0.08022714285714283,1.75,1.8302271428571428,FC1(F)C(F)(F)C(F)(Cl)C1(F)Cl
561,0.23385714285714276,1.808,2.041857142857143,FC=C(F)Br
562,0.06522857142857186,2.311,2.376228571428572,FC(F)=C(F)I
563,0.04944090909090937,1.736,1.6865590909090906,FC(F)(F)C(F)(F)N(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
564,0.014039999999999608,1.242,1.2279600000000004,O=C1C=CC(=O)C(c2ccccc2)=C1
565,0.08656869565217407,1.521,1.607568695652174,Fc1cc(F)c(F)c(F)c1F
566,0.1644307692307696,1.61,1.7744307692307697,CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
567,0.0620883333333333,1.68,1.7420883333333332,FC(F)(F)c1nc(C(F)(F)F)nc(C(F)(F)F)n1
568,0.054207272727272215,1.158,1.2122072727272721,Nc1ccc(F)cc1
569,0.09107538461538478,0.993,1.0840753846153848,OCCF
570,0.04317714285714236,1.238,1.2811771428571423,Oc1cccc(F)c1
571,0.11373749999999982,1.252,1.1382625000000002,O=C(CF)OCCOC(=O)CF
572,0.11442799999999931,0.98,0.8655720000000007,NCCCCCCCCN
573,0.06359000000000004,1.77,1.83359,FC(F)(F)C1(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C1(F)F
574,0.06797777777777791,1.756,1.688022222222222,FC(F)(F)C(Cl)(Cl)C(Cl)(Cl)C(F)(F)F
575,0.010688888888888304,1.6340000000000001,1.6446888888888884,FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
576,0.04254693877551041,1.875,1.8324530612244896,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br
577,0.0934950000000001,1.6119999999999999,1.705495,Fc1c(F)c(F)c(F)c(F)c1F
578,0.1396578947368421,1.706,1.5663421052631579,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
579,0.06084615384615355,1.511,1.4501538461538463,O=[N+]([O-])c1ccc(O)cc1F
580,0.04530285714285753,1.216,1.2613028571428575,Fc1cccc2ncccc12
581,0.04530285714285753,1.216,1.2613028571428575,Fc1cnc2ccccc2c1
582,0.05538709677419318,1.153,1.0976129032258068,CC(C)(C)OC(=O)C(F)(F)F
583,0.08994965517241393,1.617,1.706949655172414,FC(F)(F)c1ccc(Br)cc1
584,0.09554692307692325,1.2930000000000001,1.3885469230769234,Fc1ccc(C(F)(F)F)cc1
585,0.14614692307692323,1.15,1.2961469230769231,Fc1cccc(N=C=S)c1
586,0.024685945945944865,0.9059999999999999,0.881314054054055,OCCCCCCCCF
587,0.13096666666666668,1.6130000000000002,1.7439666666666669,C=CC(F)(F)Br
588,0.14678117647058797,1.464,1.610781176470588,COS(=O)(=O)F
589,0.07349600000000023,1.55,1.6234960000000003,FC(F)(F)C(F)(F)C(Cl)Cl
590,0.3136171428571428,1.561,1.8746171428571428,O=C(O)C(F)(F)C(F)(F)F
591,0.061746268656716286,2.127,2.0652537313432835,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)I
592,0.06587435897435823,1.743,1.6771256410256419,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
593,0.1309875000000007,1.365,1.2340124999999993,CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC
594,0.12238666666666687,1.4609999999999999,1.5833866666666667,CCOS(=O)(=O)C(F)(F)F
595,0.07126666666666648,0.943,1.0142666666666664,CCC(=O)F
596,0.08086666666666686,1.49,1.5708666666666669,FC(F)(F)C(Cl)=CCl
597,0.09199250000000037,1.38,1.4719925000000003,FC(F)(F)c1ccc(C(F)(F)F)cc1
598,0.07632439024390036,1.1,1.1763243902439005,CC(=O)OC1CCC2C3CCC4CC(=O)C=C(C)C4(C)C3CCC12C
599,0.2891014893616999,1.073,1.3621014893616998,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
600,0.053917931034482836,1.2670000000000001,1.320917931034483,O=C(c1ccccc1)C(F)(F)F
601,0.0651139999999999,1.666,1.7311139999999998,Fc1c(F)c(F)c(C(F)(F)F)c(F)c1F
602,0.09228344827586032,1.261,1.3532834482758602,CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
603,0.05513714285714255,1.274,1.2188628571428575,Cc1ccc(F)cc1[N+](=O)[O-]
604,0.03784799999999966,1.173,1.2108479999999997,OCc1cccc(F)c1
605,0.0728962962962969,1.248,1.320896296296297,FC(F)(F)Oc1ccccc1
606,0.042777499999998136,1.08,1.1227774999999982,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
607,0.009177391304347582,1.178,1.1871773913043475,O=Cc1ccc(F)cc1
608,0.04136190476190493,1.6440000000000001,1.685361904761905,FC(F)(F)CCBr
609,0.045237391304347785,1.18,1.2252373913043477,OCCCC(F)(F)F
610,0.1328366666666665,1.3559999999999999,1.2231633333333334,O=C1CNC(=O)N1
611,0.08878315789473645,1.024,1.1127831578947365,Fc1ccccc1
612,0.09037037037036955,0.825,0.7346296296296304,CCCCCCC(=O)CCCCCC
613,0.010253333333333559,0.898,0.9082533333333336,CC12C=CC(CC1)C2(C)C
614,0.0009209756097567912,1.01,1.0109209756097568,CC1(C)C2CCC1(C)C(Cl)C2
615,0.09456999999999938,1.73,1.8245699999999994,ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl
616,0.19531636363636418,1.45,1.6453163636363641,O=C(O)C1(O)c2ccccc2-c2ccccc21
617,0.22391810810810564,1.23,1.4539181081081056,CC12CCc3occc3C1CCC13CC(CCC12)C(O)(CO)C3
618,0.02262157894736938,1.0190000000000001,1.0416215789473695,C=C1C(O)CC2(C(C)C)CC12
619,0.15993999999999997,1.2409999999999999,1.4009399999999999,C#CC(=O)O
620,0.1580141176470593,1.19,1.0319858823529406,CNC(=N)N
621,0.15530500000000003,1.5319999999999998,1.6873049999999998,O=C(O)C(F)Cl
622,0.11819411764705778,1.501,1.6191941176470577,O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3
623,0.12241476923076755,1.15,1.2724147692307675,COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2
624,0.17856269230769106,1.693,1.8715626923076911,Cc1cc(O)c2c(c1O)C(=O)c1c(O)ccc(O)c1C2=O
625,0.10647139240506176,1.21,1.3164713924050617,CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
626,0.13753599999999877,1.5919999999999999,1.7295359999999986,O=C1c2ccccc2C(=O)c2c1cc(O)c(CO)c2O
627,0.186159999999999,1.6019999999999999,1.7881599999999989,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
628,0.39918488888888937,1.8030000000000002,1.4038151111111108,CN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-]
629,0.11561913043478289,1.286,1.401619130434783,O=C1c2ccccc2-c2ccc3ccccc3c21
630,0.21996724137930945,1.6340000000000001,1.8539672413793096,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
631,0.03724800000000017,1.368,1.4052480000000003,COc1c2ccoc2cc2oc(=O)ccc12
632,0.06506000000000056,1.263,1.3280600000000005,COc1c2ccccc2nc2occc12
633,0.14600625000000034,1.443,1.5890062500000004,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
634,0.07673411764705906,1.04,1.116734117647059,Cn1cccc1-c1cccnc1
635,0.056789999999999674,1.598,1.5412100000000004,O=Cc1c(O)cc(O)cc1O
636,0.031389999999999585,1.21,1.2413899999999995,Cc1cccc(O)c1O
637,0.015545000000000697,0.976,0.9915450000000007,Cc1ccc(C(C)C)cc2c(C)ccc1-2
638,0.07077449999999996,1.3090000000000002,1.3797745000000001,O=c1c2ccccc2sc2ccccc12
639,0.12018812500000053,1.1,1.2201881250000006,CC(C(=O)O)c1ccccc1
640,0.052266857142857726,1.071,1.1232668571428577,CC(N)C(O)c1ccccc1
641,0.012992941176470207,1.186,1.1730070588235297,CCOc1cccc(C=O)c1O
642,0.006678048780488277,1.206,1.2126780487804882,CN1CCc2cc3c(cc2C1)OCO3
643,0.0661217647058816,1.0509,0.9847782352941183,COc1ccc(C)cc1OC
644,0.09457446808510683,1.24,1.3345744680851068,O=C(NN=C1C=CC(=NO)C=C1)c1ccccc1
645,0.10753407407407356,1.04,1.1475340740740736,c1ccc2c(c1)CCN2
646,0.025455000000000227,0.996,1.0214550000000002,Cc1cc(C)c(O)cc1C
647,0.2250363636363617,1.2409999999999999,1.4660363636363616,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
648,0.04781476190476264,1.068,1.1158147619047627,CCCCCc1cc(O)cc(O)c1
649,0.015674193548387505,1.195,1.2106741935483876,O=C(Cl)OCc1ccccc1
650,0.07735789473684151,0.826,0.7486421052631584,CCCCC(=O)CCCC
651,0.010840000000000516,0.7859999999999999,0.7968400000000004,CNC(C)CCC=C(C)C
652,0.04869333333333303,1.067,1.115693333333333,FCC1CO1
653,0.05932999999999933,0.9620000000000001,1.0213299999999994,CC(C)CC(=O)O
654,0.08091818181818211,1.204,1.1230818181818178,CC(Cl)C[N+](=O)[O-]
655,0.0364180645161285,0.84,0.8764180645161285,CC1CCCC(C)N1
656,0.07199999999999962,0.885,0.8130000000000004,CC(C)=CC(=O)C=C(C)C
657,0.06826947368420999,1.058,1.12626947368421,C1CSCN1
658,0.032131428571429144,1.393,1.3608685714285709,O=C(O)CC[N+](=O)[O-]
659,0.037781666666666824,1.14,1.102218333333333,C1CSCCS1
660,0.0747071428571422,1.2109999999999999,1.1362928571428577,ClCCSCCCl
661,0.16541538461538519,1.365,1.5304153846153852,O=C(O)C=CC=CC(=O)O
662,0.011523333333332886,0.89,0.9015233333333329,CCCCCCCCCCCCCCCCC(=O)O
663,0.023839999999998418,0.9109999999999999,0.9348399999999983,CCCCCC=CCC=CCCCCCCCC(=O)O
664,0.04142857142857115,1.046,1.0874285714285712,CC(=O)S
665,0.042564285714284944,1.05,1.007435714285715,CC(Cl)C(C)(C)Cl
666,0.04549599999999998,1.578,1.623496,FC(Cl)C(F)(F)C(F)(F)Cl
667,0.1680156521739129,2.0669999999999997,1.8989843478260868,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
668,0.0826288888888892,0.977,1.0596288888888892,CC1(C)C2CC3C(C2)C31C
669,0.07734432432432214,1.12,1.1973443243243223,C=CC1(C)CCC2(C)C(C1)C(=O)CC1C3(C)CCCC12OC3=O
670,0.07716099999999915,1.3319999999999999,1.409160999999999,CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
671,0.252099999999998,1.13,1.3820999999999979,CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C
672,0.01635549999999908,1.0190000000000001,1.002644500000001,CC1C(O)CC2(C(C)C)CC12
673,0.035218095238094826,0.731,0.7662180952380948,CCC(C)N
674,0.04778181818181759,0.6990000000000001,0.7467818181818177,C=C(C)C(=C)C
675,0.01185090909090969,0.995,0.9831490909090903,CC(O)C(C)O
676,0.006198823529407371,1.003,0.9968011764705925,CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C
677,0.271468275862067,1.709,1.980468275862067,Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2
678,0.025618749999998025,1.86,1.8856187499999981,CCC1=C(O)C(=O)c2c(O)c(O)c(O)c(O)c2C1=O
679,0.1315000000000004,1.37,1.5015000000000005,CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O
680,0.14653599999999845,1.5830000000000002,1.7295359999999986,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
681,0.16243740740740797,1.014,1.176437407407408,c1ccc(C(c2ccccc2)c2ccccc2)cc1
682,0.18356269230769096,1.6880000000000002,1.8715626923076911,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
683,0.13034756097560773,1.13,1.2603475609756076,CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C
684,0.13919589743589778,1.162,1.3011958974358977,NC1c2ccccc2-c2ccccc21
685,0.05898866666666769,1.0,1.0589886666666677,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
686,0.03543866666666751,1.162,1.1974386666666674,Cc1cc(O)cc(O)c1C
687,0.045249999999999346,1.115,1.0697500000000006,CC1=CC(=O)C=C(C)C1=O
688,0.036023448275862346,1.56,1.5960234482758624,Nc1cc(Cl)cc(Cl)c1O
689,0.04445714285714275,1.3230000000000002,1.367457142857143,O=C(Cl)c1ccco1
690,0.03270999999999946,0.9940000000000001,0.9612900000000006,CC(=O)Oc1cc(C)ccc1C(C)C
691,0.023345454545455335,0.934,0.9106545454545447,CN1C2CCCC1CC2
692,0.006337692307692544,1.023,1.0166623076923074,Cc1ccccc1C=O
693,0.02133235294117708,1.112,1.1333323529411772,OC1CCCc2ccccc21
694,0.0004175000000006257,1.0959999999999999,1.0964175000000005,O=C1CCCc2ccccc21
695,0.060500000000000664,1.021,1.0815000000000006,C=C(c1ccccc1)c1ccccc1
696,0.15532999999999908,1.3459999999999999,1.501329999999999,CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
697,0.07440163265306077,1.256,1.1815983673469392,COc1ccccc1OCC(O)COC(N)=O
698,0.01453312499999937,1.047,1.0324668750000006,CC(=O)Oc1ccccc1C
699,0.011770000000000502,1.383,1.3947700000000005,Nc1ccc2ncsc2c1
700,0.04909999999999903,1.2109999999999999,1.1619000000000008,CCC(C)CBr
701,0.11330000000000018,1.383,1.2696999999999998,O=C(CCl)CCl
702,0.11993571428571381,1.413,1.2930642857142862,CCOC(=O)C(C)Br
703,0.034455000000000235,0.987,1.0214550000000002,Cc1ccc(C(C)O)cc1
704,0.021496842105264036,0.94,0.961496842105264,C=C(C)C1CC=C(CO)CC1
705,0.08179333333333405,1.113,1.194793333333334,CCCCc1ccc(C(=O)O)nc1
706,0.14446379310344937,0.956,0.8115362068965506,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
707,0.1189357142857137,1.412,1.2930642857142862,CCOC(=O)CCBr
708,0.03202352941176434,0.892,0.9240235294117644,CCCCl
709,0.003288888888889119,1.05,1.046711111111111,SCCS
710,0.03263913043478217,1.05,1.0826391304347822,Cc1csc(C)n1
711,0.10871999999999937,1.083,0.9742800000000006,CC(=O)OC(C)OC(C)=O
712,0.06383000000000028,1.065,1.0011699999999997,O=C1CCCCO1
713,0.05801111111111079,1.175,1.2330111111111108,ClC=CCCl
714,0.03191624999999998,0.877,0.90891625,C1=CCC=C1
715,0.09104000000000045,1.044,0.9529599999999996,CC(C)CO[N+](=O)[O-]
716,0.09329565217391345,0.99,0.8967043478260865,CCCCON=O
717,0.11533846153846317,0.809,0.6936615384615369,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
718,0.04749684210526395,0.914,0.961496842105264,CC1C(=O)CC2(C(C)C)CC12
719,0.054017333333333584,1.155,1.1009826666666664,CC(=O)NO
720,0.4893804347826083,1.915,1.4256195652173917,Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
721,0.15136779661016742,1.2690000000000001,1.4203677966101675,CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3
722,0.03648777777777812,1.265,1.301487777777778,O=C1C=Cc2cccc3cccc1c23
723,0.07480592592592661,1.161,1.2358059259259266,CC1=CC2c3cccc4[nH]cc(c34)CC2N(C)C1
724,0.19742666666666442,1.153,1.3504266666666644,CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O
725,0.08074000000000026,1.42,1.5007400000000002,Fc1ccc(F)c(F)c1F
726,0.10664370370370335,1.338,1.2313562962962967,O=Cc1ccccc1[N+](=O)[O-]
727,0.07400139534883654,1.19,1.1159986046511634,ClCCN(CCCl)c1ccccc1
728,0.024959999999999427,1.244,1.2190400000000006,NNC(=O)c1cccnc1
729,0.05353916666666714,1.173,1.119460833333333,CC1=CC(=O)C=CC1=O
730,0.08927103448275808,1.251,1.1617289655172418,COc1cccc([N+](=O)[O-])c1
731,0.003409999999998359,1.033,1.0364099999999983,CCCCCC=CC(=O)CCc1ccc(O)c(OC)c1
732,0.1335368421052625,1.21,1.0764631578947375,ClCCN(CCCl)CCCl
733,0.3249439999999997,1.67,1.3450560000000003,O=C1NCCN1N=Cc1ccc([N+](=O)[O-])o1
734,0.053285714285714714,0.883,0.8297142857142853,COC(=O)CC(C)C
735,0.03181500000000059,1.143,1.1111849999999994,OCC1CO1
736,0.04963125000000357,0.97,1.0196312500000035,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
737,0.03189558823529093,0.925,0.8931044117647091,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
738,0.6124133333333337,2.0,1.3875866666666663,N=C(N)N[N+](=O)[O-]
739,0.09780909090909118,1.008,0.9101909090909088,C=CCNC(N)=O
740,0.007229999999999515,0.7340000000000001,0.7412299999999996,CCCOC
741,0.03098999999999963,1.29,1.3209899999999997,ON=CC=NO
742,0.018036363636363184,0.765,0.7830363636363632,C=CCOCC
743,0.18921212121212116,2.866,2.676787878787879,BrCI
744,0.1082124999999996,1.4040000000000001,1.5122124999999997,C=C(C)Br
745,0.04834999999999945,0.653,0.7013499999999995,C=CC(C)(C)C
746,0.019523478260869753,1.058,1.0384765217391303,CC(C)(O)CCl
747,0.021850909090909476,1.005,0.9831490909090904,CC(C)(O)CO
748,0.1041866666666662,1.97,1.8658133333333338,O=[N+]([O-])CBr
749,0.18326666666666702,1.013,0.8297333333333329,CC(C)C(N)=O
750,0.1934142857142842,1.3619999999999999,1.555414285714284,CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
751,0.06866181818181882,1.4909999999999999,1.5596618181818187,O=C(O)C(Cl)CCl
752,0.025650000000000506,0.727,0.7013499999999995,CC(C)=C(C)C(C)C
753,0.0020775342465744195,1.31,1.3120775342465745,CCOP(=S)(OCC)Oc1ccc2c3c(c(=O)oc2c1)CCCC3
754,0.09182176470588255,1.614,1.7058217647058826,Oc1ccc2ccccc2c1Br
755,0.01262307692307707,1.161,1.173623076923077,CC(=O)OC(C(=O)c1ccccc1)c1ccccc1
756,0.2704800000000014,2.02,1.7495199999999986,OCC1OC(n2cnc3c(S)ncnc32)C(O)C1O
757,0.05177599999999982,1.2690000000000001,1.2172240000000003,Cc1ccc([N+](=O)[O-])c(N)c1
758,0.0714434482758628,1.23,1.3014434482758628,Oc1cccc2ncccc12
759,0.014485999999999555,1.101,1.0865140000000004,CC(=O)C(=O)c1ccccc1
760,0.04144344827586277,1.26,1.3014434482758628,Oc1ccc2ncccc2c1
761,0.039534000000000624,1.21,1.2495340000000006,Nc1cnc2ccccc2c1
762,0.00976210526315724,0.9490000000000001,0.9392378947368428,CC(C)CC(=O)c1ccccc1
763,0.06012769230769255,1.936,1.9961276923076925,Brc1ccccc1Br
764,0.030648571428572025,0.912,0.881351428571428,CC1CCCCC1=O
765,0.04608000000000034,1.844,1.8900800000000004,Oc1ccc(O)c(Br)c1
766,0.018136000000000596,1.339,1.3571360000000006,Cc1ccc(Br)cc1C
767,0.006958333333333622,0.815,0.8080416666666663,CCC(O)CC
768,0.013152000000001829,1.05,1.0368479999999982,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
769,0.001136000000000692,1.3559999999999999,1.3571360000000006,CC(Br)c1ccccc1
770,0.07301703703703666,1.719,1.6459829629629634,O=[N+]([O-])c1cccc(Br)c1
771,0.029893793103447863,0.973,1.0028937931034478,CCc1cccc(N)c1
772,0.005992799999999354,1.2429999999999999,1.2370072000000005,O=Cc1cccc(Cl)c1
773,0.20077121951219556,1.05,1.2507712195121956,Oc1ccc(N=Cc2ccccc2)cc1
774,0.01863599999999932,0.922,0.9033640000000007,CCCCOCc1ccccc1
775,0.03589166666666721,0.887,0.8511083333333328,CCC(C)OC=O
776,0.0370470588235301,0.7090000000000001,0.67195294117647,CCCC(C)CCC
777,0.05779411764705933,0.812,0.7542058823529407,CCCCC(=O)CCC
778,0.011496000000000728,0.925,0.9135039999999993,CC1CCC(O)CC1
779,0.016972799999999677,0.9259999999999999,0.9429727999999996,Cc1ccc(C)nc1
780,0.06633125000000029,0.88,0.8136687499999997,CCCCOC(=O)CC
781,0.02696666666666725,0.695,0.6680333333333327,CCCC(C)(C)C
782,0.013180714285714767,0.816,0.8028192857142852,CCCC(C)(C)O
783,0.012963636363636843,0.7959999999999999,0.7830363636363631,CC(C)CC=O
784,0.0039727999999995545,0.9390000000000001,0.9429727999999996,Cc1cncc(C)c1
785,0.0019265306122453474,1.83,1.8319265306122454,Ic1ccccc1
786,0.09787777777777762,0.659,0.7568777777777776,CC=C=CC
787,0.01534999999999953,0.6859999999999999,0.7013499999999995,C=CCCCC
788,0.0073499999999994126,0.6940000000000001,0.7013499999999995,CC=CCCC
789,0.036781818181817694,0.71,0.7467818181818177,C=CCC=CC
790,0.03178181818181769,0.715,0.7467818181818177,CC=CC=CC
791,0.021483846153846797,0.8690000000000001,0.8475161538461533,C1CCCOCC1
792,0.0628315789473679,0.738,0.8008315789473679,CP(C)C
793,0.008060799999999535,0.759,0.7670607999999995,CCC(C)(C)N
794,0.05329565217391341,0.95,0.8967043478260865,CC(C)(C)[N+](=O)[O-]
795,0.10998095238095207,1.4809999999999999,1.3710190476190478,CC(Cl)(Cl)[N+](=O)[O-]
796,0.019097500000000545,0.818,0.7989024999999994,CCC(C)(O)C(C)C
797,0.02509750000000044,0.8240000000000001,0.7989024999999996,CCC(O)(CC)CC
798,0.021097500000000546,0.82,0.7989024999999994,CCCC(C)(O)CC
799,0.15358000000000072,2.801,2.6474199999999994,BrC=C(Br)Br
800,0.04187777777777768,0.715,0.7568777777777776,C#CC(C)C
801,0.0583077777777774,0.823,0.8813077777777774,C=CC(C)O
802,0.1149625000000003,1.041,0.9260374999999996,CNC(N)=O
803,0.05520000000000036,1.272,1.2167999999999997,CC(Cl)[N+](=O)[O-]
804,0.5592427118644048,1.23,1.7892427118644048,CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1
805,0.20845360000000035,1.171,1.3794536000000004,Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1
806,0.015097500000000652,0.8140000000000001,0.7989024999999994,CC(C)C(O)C(C)C
807,0.14723222222222176,1.3459999999999999,1.198767777777778,Cc1ccc([N+](=O)[O-])c(C)c1[N+](=O)[O-]
808,0.19682857142857024,1.225,1.4218285714285703,c1ccc([As](c2ccccc2)c2ccccc2)cc1
809,0.09148113207547204,1.112,1.2034811320754721,c1ccc(N(c2ccccc2)c2ccccc2)cc1
810,0.056261818181817747,1.214,1.1577381818181822,NC(=O)N(c1ccccc1)c1ccccc1
811,0.10123890909090716,0.99,1.0912389090909071,CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
812,0.20209684210526313,1.58,1.377903157894737,O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12
813,0.22268874999999966,1.571,1.3483112500000003,O=Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
814,0.002269090909090332,1.16,1.1577309090909096,Cn1c(=O)ccc2ccccc21
815,0.006124210526316176,1.1320000000000001,1.1381242105263163,CC(C)OC(=O)c1ccccc1O
816,0.004124210526316174,1.1340000000000001,1.1381242105263163,CCCOC(=O)c1ccccc1O
817,0.10012777777777726,0.9790000000000001,0.8788722222222228,CCOC(=O)C(CC)C(C)=O
818,0.0207177777777785,2.128,2.1072822222222216,COc1c(Br)cc(Br)cc1Br
819,0.12017894736842039,1.037,0.9168210526315795,CCOC(=O)C(C)C(=O)OCC
820,0.06910476190476178,1.422,1.3528952380952382,O=[N+]([O-])c1cccs1
821,0.09250594594594541,1.253,1.1604940540540545,CCOC(=O)c1ccccc1[N+](=O)[O-]
822,0.019558749999999847,1.4980000000000002,1.4784412500000004,COC(=O)c1ccccc1Br
823,0.005570000000000519,0.887,0.8814299999999995,CCc1ccccc1C
824,0.034893793103447646,0.968,1.0028937931034476,CNc1ccccc1C
825,0.03602319999999959,1.03,1.0660231999999996,Cc1ccccc1N=O
826,0.05656000000000061,1.052,1.1085600000000007,Cc1cccc2cccnc12
827,0.039534000000000624,1.21,1.2495340000000006,Nc1cccc2ncccc12
828,0.021972000000000214,0.9620000000000001,0.9839720000000003,C=Cc1ccccc1OC
829,0.05666846153846139,1.31,1.2533315384615387,N#Cc1ccccc1[N+](=O)[O-]
830,0.07885600000000004,1.23,1.308856,Clc1ccc2ccccc2n1
831,0.2259127272727257,1.074,1.2999127272727258,c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1
832,0.041533124999999504,1.074,1.0324668750000006,CCOc1ccccc1C=O
833,0.024388965517241568,1.11,1.0856110344827585,Cc1ccc2[nH]ccc2c1
834,0.06272285714285775,1.151,1.2137228571428578,Cc1ccc(N)c(Cl)c1
835,0.032392800000000666,1.4709999999999999,1.5033928000000005,Oc1ccc(O)c(Cl)c1
836,0.07014000000000009,1.36,1.28986,OCC(Cl)CCl
837,0.02233999999999947,0.8390000000000001,0.8613399999999996,C=CC(O)CC
838,0.01587454545454592,1.081,1.065125454545454,NCC(O)CN
839,0.026482222222222518,1.03,1.0035177777777775,Cn1ccnc1
840,0.0027879999999995686,1.18,1.1772120000000004,CCOC(=O)c1ccc(O)c(OC)c1
841,0.09236666666666715,1.06,0.9676333333333329,CCOC(=O)C(C)=O
842,0.1055437499999996,1.094,0.9884562500000005,COC(=O)C=C(C)C(=O)OC
843,0.05008260869565173,0.86,0.9100826086956517,CCn1cccc1
844,0.06430888888888964,1.065,1.1293088888888896,C=C(Cl)c1ccccc1
845,0.09335333333333273,1.301,1.2076466666666672,COC(=O)c1cccc([N+](=O)[O-])c1
846,0.0256812500000001,1.568,1.5936812500000002,Nc1cc([N+](=O)[O-])ccc1C(=O)O
847,0.05666846153846139,1.31,1.2533315384615387,N#Cc1cccc([N+](=O)[O-])c1
848,0.022659310344827155,1.29,1.2673406896551729,O=[N+]([O-])c1cccc(CO)c1
849,0.07309214285714316,1.321,1.3940921428571431,O=Cc1ccc(C(=O)O)cc1
850,0.165669333333333,1.3840000000000001,1.2183306666666671,NC(=O)c1ccc([N+](=O)[O-])cc1
851,0.005880000000000329,1.107,1.1011199999999997,Cc1ccc(C=O)o1
852,0.012863999999999542,1.37,1.3571360000000006,Cc1cccc(CBr)c1
853,0.020389999999999686,1.2209999999999999,1.2413899999999995,OCc1cccc(O)c1
854,0.08462857142857172,1.531,1.6156285714285716,NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
855,0.013807999999999376,1.2309999999999999,1.2171920000000005,COc1ccc(C=O)cc1O
856,0.10639333333333378,1.1320000000000001,1.238393333333334,Nc1ccc(CCc2ccc(N)cc2)cc1
857,0.10099037037036995,0.87,0.97099037037037,CN=Cc1ccccc1
858,0.029328000000000687,1.0759999999999998,1.1053280000000005,CCOc1ccc(O)cc1
859,0.00011119999999964492,0.89,0.8901111999999997,CCCC(C)=NO
860,0.044746666666667045,0.8059999999999999,0.7612533333333329,CCC(=O)CC(C)C
861,0.09452857142857107,1.124,1.029471428571429,COC(=O)C=CC(=O)OC
862,0.03433999999999937,0.8270000000000001,0.8613399999999994,C=CCC(C)O
863,0.020820000000000505,0.862,0.8411799999999995,CC=CC(C)=O
864,0.02570000000000061,0.8140000000000001,0.7882999999999994,CC(C)SC(C)C
865,0.07002352941176593,1.778,1.707976470588234,BrCc1cccc(CBr)c1
866,0.0699458333333336,1.226,1.1560541666666664,Cc1cc(=O)[nH]c(=O)[nH]1
867,0.059016999999999875,1.19,1.2490169999999998,Clc1cccnc1
868,0.03369090909090833,1.102,1.1356909090909084,CCOCC(=O)O
869,0.00916842105263127,0.986,0.9951684210526313,COCCCl
870,0.1026827586206902,0.897,0.7943172413793098,CCCCCC(N)=O
871,0.07231111111111055,1.084,1.0116888888888895,CC(=O)OCCCCl
872,0.12248000000000037,1.158,1.0355199999999996,N#CCCCCl
873,0.04832307692307747,0.85,0.8016769230769225,CCCCSC
874,0.12217894736842061,1.0390000000000001,0.9168210526315795,CC(=O)OCCCCOC(C)=O
875,0.03171200000000052,0.809,0.7772879999999995,CCCCCC#N
876,0.06393939393939396,0.88,0.816060606060606,CCCCCCCCl
877,0.08288275862068872,0.767,0.6841172413793113,CCCCCCCCCCCCCC
878,0.04880624999999905,0.8340000000000001,0.785193750000001,CCCCCCCCCCCCCCCO
879,0.09292058823529326,0.8059999999999999,0.7130794117647067,CCCCCCCCOCCCCCCCC
880,0.15891180124223792,1.104,0.9450881987577622,CCCCCCCCCCCCCCCCCCI
881,0.08499589041096034,0.7795,0.6945041095890396,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
882,0.05309999999999926,1.215,1.1619000000000008,CC(C)(C)CBr
883,0.013329999999999398,0.735,0.7216700000000006,CC[Si](CC)(CC)CC
884,0.20484555555555417,1.088,1.2928455555555542,c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
885,0.010222666666666491,1.5730000000000002,1.5832226666666667,Clc1ccc(Cl)c(Cl)c1Cl
886,0.11111096774193574,1.006,1.1171109677419357,c1ccc2c(c1)CCCN2
887,0.025738947368421305,0.965,0.9392610526315787,Cc1ccc[nH]1
888,0.058113043478260185,1.121,1.0628869565217398,CCOC(=O)c1cccc(C(=O)OCC)c1
889,0.02543928571428511,1.146,1.171439285714285,O=C(O)C1=CCCCC1
890,0.04731755102040758,1.137,1.0896824489795924,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
891,0.020972000000000324,0.963,0.9839720000000003,C=Cc1ccc(OC)cc1
892,0.0402857142857147,0.87,0.8297142857142853,CCC(=O)OC(C)C
893,0.012164285714286294,0.742,0.7298357142857137,CCOC(C)(C)C
894,0.06752666666666718,0.922,0.8544733333333329,CCOC(=O)C=C(C)C
895,0.06533125000000028,0.879,0.8136687499999997,CCCC(=O)OC(C)C
896,0.11506363636363703,1.514,1.629063636363637,NC(CSCC(=O)O)C(=O)O
897,0.043368000000000406,1.008,0.9646319999999996,CCCCC(=O)Cl
898,0.028059999999999863,0.9159999999999999,0.8879400000000001,CCOC(CN)OCC
899,0.020846666666666014,1.145,1.124153333333334,O=C(Cl)CCc1ccccc1
900,0.03750000000000053,1.044,1.0815000000000006,C(=Cc1ccccc1)c1ccccc1
901,0.03845500000000024,0.983,1.0214550000000002,CCCc1ccc(O)cc1
902,0.12058260869565396,0.861,0.740417391304346,CCCCCCCCCCCCCCCCCC(=O)OCC(C)C
903,0.007360000000000033,1.605,1.59764,O=Cc1c(F)c(F)c(F)c(F)c1F
904,0.08771428571428608,1.4140000000000001,1.5017142857142862,Nc1cc2nc3ccccc3nc2cc1N
905,0.02228571428571402,0.852,0.829714285714286,CC(C)=O
906,0.06706000000000012,1.348,1.28094,N#CC(C#N)=C(C#N)C#N
907,0.033917692307691816,0.9490000000000001,0.9829176923076919,CC#Cc1ccccc1
908,0.0014133333333332665,1.652,1.6505866666666666,Fc1nc(F)nc(F)n1
909,0.10599999999999932,1.028,0.9220000000000007,CCOP(C)(=O)OCC
910,0.03442153846153895,1.034,0.9995784615384611,CCOC(=O)C(C)O
911,0.05634199999999945,0.8690000000000001,0.9253419999999996,CNCCC#N
912,0.07291200000000042,1.07,0.9970879999999996,CCSCCCl
913,0.017504324324324694,0.7859999999999999,0.7684956756756752,CCCCCCC(C)N
914,0.08310285714285659,0.867,0.9501028571428566,C1=CCNCC1
915,0.05680400000000008,1.6280000000000001,1.6848040000000002,Clc1ccccc1Br
916,0.06616695652173976,1.11,1.0438330434782603,Cn1ccccc1=O
917,0.06338555555555647,1.105,1.1683855555555565,O=C1C2CC3CC(C2)CC1C3
918,0.07090789473684311,0.998,1.0689078947368431,O=C(O)CCC1CCCCC1
919,0.06945359999999923,0.9420000000000001,0.8725464000000008,CCCCCCCC1CCCC(=O)O1
920,0.2624800000000007,1.462,1.7244800000000007,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
921,0.07882880000000081,1.376,1.297171199999999,O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
922,0.2154518749999983,1.09,1.3054518749999984,c1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1
923,0.01723200000000047,0.87,0.8527679999999995,CC(C)(C)CCl
924,0.30017612903225777,1.7930000000000001,2.093176129032258,NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
925,0.15239200000000053,1.145,0.9926079999999995,COP(C)(=O)OC
926,0.06680800000000031,0.8759999999999999,0.8091919999999996,CCC(=O)N(C)C
927,0.10974666666666621,1.5830000000000002,1.6927466666666664,FCCBr
928,0.12494545454545514,1.474,1.5989454545454551,O=S(=O)(F)CCCl
929,0.08908235294117584,0.9490000000000001,0.8599176470588242,CCOCCC(=O)OCC
930,0.07434285714285704,1.041,1.115342857142857,N#CC=CC#N
931,0.08911219512195045,0.951,0.8618878048780495,CCCCCCCCC(=O)Cl
932,0.05212777777777711,0.9309999999999999,0.8788722222222228,C=COCCOCCOC=C
933,0.06692173913043398,0.79,0.7230782608695661,C#CCCCCCCCCCC
934,0.12219655172413779,1.03,0.9078034482758622,CCCCCCCCCCCCCBr
935,0.09016000000000024,1.1179999999999999,1.0278399999999996,O=C1CCCCC1=O
936,0.020450370370371007,0.91,0.889549629629629,N#CC1CCCCC1
937,0.10037000000000007,1.79,1.68963,O=C1OC(O)C(Cl)=C1Cl
938,0.0002766666666660367,1.014,1.013723333333334,CSCc1ccccc1
939,0.006450322580644485,0.98,0.9735496774193555,CCc1ccc(C)[n+]([O-])c1
940,0.003646111111111794,0.89,0.8936461111111118,C=Cc1c(C)cc(C)cc1C
941,0.04770444444444477,1.436,1.4837044444444447,Cc1c(F)c(F)c(F)c(F)c1F
942,0.2558924137931031,1.79,1.534107586206897,N=C(NO)c1ccc([N+](=O)[O-])o1
943,0.1017030769230769,1.5319999999999998,1.6337030769230767,N#Cc1c(F)c(F)c(F)c(F)c1F
944,0.027676279069766885,1.084,1.0563237209302332,O=C(c1ccccc1)N1CCCCC1
945,0.05613739130434836,0.968,1.0241373913043483,CC(C)(c1ccccc1)c1ccccc1
946,0.09207789473684236,1.557,1.6490778947368423,COS(=O)(=O)Cl
947,0.07365179487179474,1.4280000000000002,1.3543482051282054,COP(=O)(OC)C(O)(C(F)F)C(F)F
948,0.0673578947368415,0.816,0.7486421052631584,CC(C)(C)C(=O)C(C)(C)C
949,0.058482222222222324,1.062,1.0035177777777777,Cc1c[nH]cn1
950,0.017618666666666005,1.14,1.122381333333334,ClC1CCCCC1Cl
951,0.14820933333333342,1.403,1.5512093333333334,O=S1(=O)C=Cc2ccccc21
952,0.12613333333333387,1.3019999999999998,1.4281333333333337,O=C(c1ccccc1O)c1ccccc1O
953,0.04614857142857187,1.28,1.326148571428572,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1
954,0.148833684210526,1.435,1.286166315789474,COC(=O)C(C#N)=Cc1ccc([N+](=O)[O-])o1
955,0.12066230769230857,1.0979999999999999,1.2186623076923084,Cc1cc(Cc2ccc(N)c(C)c2)ccc1N
956,0.003769999999999829,1.225,1.2212300000000003,COC(=O)c1ccc2cc(C(=O)OC)ccc2c1
957,0.14829448275862123,1.07,1.2182944827586213,c1ccc(C(c2ccccc2)N2CCNCC2)cc1
958,0.03144785714285736,1.054,1.0225521428571427,C=C(C)C(=O)OCCO
959,0.03964999999999963,0.741,0.7013500000000004,C=CCCCCCCCC
960,0.07942900000000042,1.714,1.7934290000000004,Brc1ccsc1
961,0.019337500000000563,0.919,0.8996624999999995,O=CC1CCCC1
962,0.031063333333332777,0.888,0.8569366666666672,CC1CC(=O)CC(C)(C)C1
963,0.06694928571428549,1.7409999999999999,1.6740507142857144,O=[N+]([O-])c1c(F)c(F)c(F)c(F)c1F
964,0.050358500000000195,1.264,1.3143585000000002,COC(=O)c1cc2ccccc2cc1O
965,0.024378947368420834,1.0759999999999998,1.1003789473684207,C=C(C)C(=O)Cl
966,0.04395263157894802,0.7190000000000001,0.6750473684210521,CCC(C)C(C)C(C)C
967,0.006349999999999523,0.695,0.7013499999999995,CC=C(C)CC
968,0.25056603773585007,1.331,1.08043396226415,CNC(=O)C(SP(=S)(OC)OC)C(=O)NC
969,0.0516624999999995,0.848,0.8996624999999995,C=CCC(O)C=C
970,0.0394685714285723,1.145,1.1844685714285723,CC(C)OS(C)(=O)=O
971,0.039781818181817585,0.7070000000000001,0.7467818181818177,C=CC=C(C)C
972,0.008345454545454434,1.128,1.1363454545454543,CC(Cl)=CCCl
973,0.04178000000000048,0.883,0.8412199999999995,CN(C)CC#N
974,0.09058260869565127,0.831,0.7404173913043487,CCCCCC(=O)CCCCC
975,0.022117241379310815,0.72,0.6978827586206892,CCCCN(C)C
976,0.07413749999999952,0.802,0.8761374999999996,C#COCC
977,0.0013375000000004356,0.9009999999999999,0.8996624999999995,C#CCCCCO
978,0.003516153846153225,0.8440000000000001,0.8475161538461533,CCCC=CCO
979,0.019484999999999864,0.752,0.7714849999999999,CC1CC1C
980,0.02346888888888854,0.98,1.0034688888888885,O=C1C=CCC1
981,0.004484999999999517,0.767,0.7714849999999995,CCC1CCCC1C
982,0.005866666666667242,0.8140000000000001,0.8081333333333328,C1=CCCCCCC1
983,1.0293069999999997,2.46,1.4306930000000002,O=c1nc([N+](=O)[O-])[nH][nH]1
984,0.038052413793103534,1.5959999999999999,1.6340524137931034,Oc1cc(Cl)cc(Cl)c1Cl
985,0.03128142857142935,1.27,1.3012814285714294,COc1cccc(O)c1O
986,0.023088888888888492,1.367,1.3439111111111115,O=c1[nH]c2ccccc2s1
987,0.0952814285714294,1.206,1.3012814285714294,O=C(O)CCc1ccco1
988,0.008582105263157613,0.809,0.8004178947368424,C1=CCCCCCCCC1
989,0.0395331249999995,1.072,1.0324668750000006,CC1=CC(=O)C(C)=C(C)C1=O
990,0.000631724137930334,1.17,1.1693682758620696,CN(N=O)c1ccc(F)cc1
991,0.027730909090909472,1.13,1.1577309090909094,COc1cccc2cccnc12
992,0.1782072727272721,1.365,1.1867927272727279,CN(C)c1[nH]cnc2ncnc1-2
993,0.017531111111110276,1.021,1.0034688888888896,CC(C)OC(=O)c1ccccc1
994,0.04675812500000043,1.291,1.3377581250000004,FC(F)(F)c1ccc(CCl)cc1
995,0.06957454545454489,1.329,1.259425454545455,O=C1C=CC(=O)N1c1ccccc1
996,0.08744750000000012,1.715,1.6275525,O=C1OC(=O)c2cc(Cl)c(Cl)cc21
997,0.043568571428571845,1.489,1.4454314285714283,COc1c(Cl)c(Cl)c(Cl)c(Cl)c1OC
998,0.06480700000000028,1.25,1.3148070000000003,O=S(c1ccccc1)c1ccccc1
999,0.019434444444443533,0.852,0.8325655555555564,CC(C)c1ccc(C(C)C)c(C(C)C)c1
1000,0.029772800000000155,1.114,1.1437728000000003,COc1ccc(C(=O)C=Cc2ccccc2)cc1
1001,0.007037600000000532,1.315,1.3220376000000005,O=C(OCCO)c1ccc(C(=O)OCCO)cc1
1002,0.1075073684210528,1.52,1.4124926315789472,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl
1003,0.10128721311475575,1.141,1.0397127868852443,CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1
1004,0.11069963636363522,1.24,1.3506996363636352,Cc1ccccc1-n1c(C)nc2ccc(N)cc2c1=O
1005,0.0015411320754705748,1.405,1.4065411320754706,O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1
1006,0.17147400000000013,1.518,1.346526,S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1
1007,0.12094301369862825,1.0659999999999998,1.186943013698628,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
1008,0.1473265625000011,1.2690000000000001,1.121673437499999,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C
1009,0.138355555555555,1.082,0.9436444444444451,CCCSP(C)(=O)SCCC
1010,0.021399999999999753,0.9129999999999999,0.9343999999999997,C=CCOC(=O)C=C
1011,0.09003268292683031,0.7759999999999999,0.8660326829268302,C[Si](C)(C)N[Si](C)(C)C
1012,0.0007142857142848902,0.862,0.8612857142857151,CCCC[Si](C)(C)Cl
1013,0.02630454545454619,0.821,0.8473045454545461,C[Si](C)(C)N=C=N[Si](C)(C)C
1014,0.014011250000000919,0.895,0.9090112500000009,CCCCCCCCCCCCCCC(=O)O
1015,0.009166956521739378,1.053,1.0438330434782606,Cc1ccc[nH]c1=O
1016,0.04736216216216127,0.899,0.8516378378378388,CCCCN1CCOCC1
1017,0.01654799999999912,0.8540000000000001,0.837452000000001,CC(C)(C)c1ccc(C(C)(C)C)cc1
1018,0.12531076923076956,0.99,1.1153107692307695,N=C(c1ccccc1)c1ccccc1
1019,0.04002555555555576,1.11,1.1500255555555559,O=C=NCc1ccc(CN=C=O)cc1
1020,0.19054615384615325,1.222,1.4125461538461532,Cc1ccc(S(=O)(=O)OCc2ccccc2)cc1
1021,0.07471764705882289,1.15,1.075282352941177,C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O
1022,0.048952631578948025,0.7240000000000001,0.6750473684210521,CCC(CC)(CC)CC
1023,0.022358750000000205,1.041,1.0186412499999997,CC(=O)NN
1024,0.020771428571429107,0.8220000000000001,0.801228571428571,C=C(C=O)CCCC
1025,0.07194615384615344,1.4709999999999999,1.3990538461538464,ClCCC(Cl)(Cl)Cl
1026,0.045657142857142174,0.95,0.9956571428571421,CC(C)(C)CC(=O)O
1027,0.013549999999999951,1.3330000000000002,1.3465500000000001,N#CCC[Si](Cl)(Cl)Cl
1028,0.01709999999999967,1.2830000000000001,1.2659000000000005,N#CCCC[Si](Cl)(Cl)Cl
1029,0.011730000000000462,1.679,1.6907300000000005,O=C(O)CNCP(=O)(O)O
1030,0.085764210526315,1.186,1.100235789473685,NNC(=O)CCCCC(=O)NN
1031,0.020130000000000203,1.71,1.7301300000000002,Nc1ccc(Br)cn1
1032,0.08091304347826123,1.5930000000000002,1.6739130434782614,Fc1cccc(Br)c1
1033,0.01607933333333378,0.956,0.9399206666666662,CC1CC(=O)CC(C)O1
1034,0.001980000000000315,1.133,1.1349800000000003,O=CC(=O)c1ccccc1
1035,0.1440736842105268,1.228,1.3720736842105268,Oc1ccc(O)c(-c2ccccc2)c1
1036,0.08053000000000043,1.121,1.2015300000000004,O=C(Cc1ccccc1)NNCc1ccccc1
1037,0.060136078431371365,1.32,1.3801360784313714,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
1038,0.18968888888888769,1.4480000000000002,1.6376888888888879,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
1039,0.08854716981131971,0.7879999999999999,0.6994528301886802,CC(C)CN(CC(C)C)CC(C)C
1040,0.10574666666666588,0.867,0.7612533333333341,CCCCCCCC(=O)OCCCCCC
1041,0.08677083333333258,0.863,0.7762291666666674,CCCCCCOC(=O)CCCC
1042,0.030117971014491762,0.8,0.7698820289855083,CCCCCCCCNCCCCCCCC
1043,0.09456210526315845,1.08,0.9854378947368416,CC1=NCCO1
1044,0.032337500000000574,0.932,0.8996624999999995,CC1CCCC1=O
1045,0.13702086956521775,1.219,1.0819791304347823,CN1C(=O)CCC1=O
1046,0.0013193103448272403,0.9179999999999999,0.9193193103448272,CCCc1ccncc1
1047,0.07765870967741861,1.08,1.0023412903225815,S=C=NC1CCCCC1
1048,0.05081533333333277,1.06,1.1108153333333328,O=C(O)CC1CCCC1
1049,0.14576833333333283,1.43,1.284231666666667,O=[N+]([O-])c1cc[n+]([O-])cc1
1050,0.02922176470588167,1.014,0.9847782352941183,COC(OC)c1ccccc1
1051,0.02451885714285673,1.185,1.1604811428571433,CCOC(=O)c1cccc(Cl)c1
1052,0.0009119999999995798,1.33,1.3290880000000005,O=[N+]([O-])c1ccc(C=NO)cc1
1053,0.05777473684210577,1.03,1.0877747368421058,Cc1cc(C)n(-c2ccccc2)n1
1054,0.09443650000000048,1.194,1.2884365000000004,O=C(c1ccccc1)c1ccc(O)cc1
1055,0.1183227586206892,1.34,1.4583227586206893,CC1=C2C(=CC(C)(CO)C2O)C(=O)C(C)(O)C12CC2
1056,0.2517338983050834,1.25,1.5017338983050834,[O-][n+]1c2ccc3ccccc3c2cc2c3ccccc3ccc21
1057,0.06653169230769151,1.464,1.5305316923076915,COC(=O)c1cc2c(c3c1c([N+](=O)[O-])cc1c(OC)cccc13)OCO2
1058,0.04495263157894791,0.72,0.6750473684210521,CC(C)C(C)C(C)(C)C
1059,0.04620606060605992,1.15,1.10379393939394,C[Si](Cl)(Cl)CCCC#N
1060,0.13089199999999934,0.996,0.8651080000000007,CCCCOC(=O)CC(=O)OCCCC
1061,0.024381875000000552,0.892,0.8676181249999995,CC1(C)CCCCC1=O
1062,0.011774285714286181,1.19,1.2017742857142861,CS(=O)c1ccccc1
1063,0.06113999999999997,1.15,1.2111399999999999,N#Cc1ccc(F)cc1
1064,0.027779999999999694,1.409,1.3812200000000003,O=Cc1cc(O)ccc1O
1065,0.02838600000000069,1.041,1.0693860000000006,CC1(c2ccccc2)CCOCO1
1066,0.06481476190476188,1.422,1.357185238095238,COc1ccc(OC)c(C(=O)CBr)c1
1067,0.1050985365853665,1.057,1.1620985365853664,Cc1ccccc1-c1ccc(N)cc1
1068,0.11764528301886856,1.02,1.1376452830188686,CCNC1C2CCC(C2)C1c1ccccc1
1069,0.25997846153845994,1.465,1.72497846153846,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1
1070,0.014557551020407677,1.255,1.2404424489795922,O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
1071,0.18529777777777534,1.15,1.3352977777777753,C#CC1(O)CCC2C3CCC4=CC(O)CCC4C3CCC21C
1072,0.1989630769230748,1.04,1.2389630769230748,CC(C)CCCC(C)C1CCC2C3CC4OC45CC(O)CCC5(C)C3CCC12C
1073,0.011180714285714877,0.8140000000000001,0.8028192857142852,CC(C)CCCO
1074,0.0718619047619039,0.816,0.744138095238096,CC(C)CCCCCCC=O
1075,0.09087827956989403,0.991,0.900121720430106,CCCCC(CC)COP(=O)(OCCCO)OCC(CC)CCCC
1076,0.09317224489796061,0.9790000000000001,0.8858277551020395,CCCCC(CC)COC(=O)C1=C(C(=O)OCC(CC)CCCC)CCCC1
1077,0.1677700000000002,1.574,1.7417700000000003,O=S(=O)(O)c1ccccc1O
1078,0.14361698630136832,1.12,1.2636169863013684,c1ccc(C(c2ccccc2)(c2ccccc2)N2CCOCC2)cc1
1079,0.0594140000000003,1.314,1.3734140000000004,CCCC(=O)c1cc(O)c(O)cc1O
1080,0.22787999999999964,1.71,1.4821200000000003,NN1C(=O)CSC1=S
1081,0.03881599999999974,1.3359999999999999,1.2971840000000001,O=c1[nH][nH]c(=O)c2ccccc12
1082,0.13197260273972355,0.963,1.0949726027397235,CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C
1083,0.03543157894736926,0.735,0.7704315789473692,C[Si](C)(C)[Si](C)(C)C
1084,0.014764117647058317,1.3030000000000002,1.2882358823529418,CC(CBr)c1ccccc1
1085,0.08793999999999991,1.2690000000000001,1.1810600000000002,O=CC=Cc1ccccc1[N+](=O)[O-]
1086,0.015876000000000223,1.147,1.1628760000000002,Oc1ccc2c(c1)CCC2
1087,0.005530769230769561,0.7759999999999999,0.7704692307692304,C=CCOCCC
1088,0.009648571428571895,0.8909999999999999,0.881351428571428,C#CC(C)(O)C(C)C
1089,0.11825333333333354,1.09,1.2082533333333336,Cn1c2ccccc2c2ccccc21
1090,0.0028760000000003227,1.16,1.1628760000000002,C1=CC23CCCC2(C=C1)O3
1091,0.11048157894736832,1.662,1.7724815789473682,CC(=O)Oc1ccc(Br)cc1C(=O)O
1092,0.017420740740741403,1.1,1.1174207407407415,COc1ccc(N=O)cc1
1093,0.03514571428571367,1.012,1.0471457142857137,CC(O)c1ccccc1
1094,0.03145999999999949,0.79,0.8214599999999995,C=C1CCCC1
1095,0.08270200000000083,1.008,0.9252979999999992,CCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCC)c(C(=O)OCCCCCCC)c1
1096,0.046336271186439904,1.02,0.9736637288135601,CCC(=O)OC1CCC(N2CCCCC2)CC1
1097,0.044719999999999205,1.01,0.9652800000000008,CCCC(=O)OC1CCC(N2CCCCC2)CC1
1098,0.04210268656716465,1.0,0.9578973134328354,CC(C)CC(=O)OC1CCC(N2CCCCC2)CC1
1099,0.07140454545454467,0.9179999999999999,0.8465954545454553,CC(C)(C)C(=O)OC(=O)C(C)(C)C
1100,0.06454117647058744,0.9009999999999999,0.8364588235294125,CCCC=CC(=O)OCC
1101,0.10792903225806405,0.993,0.8850709677419359,CN(CCC#N)CCC#N
1102,0.10257283018867858,1.73,1.6274271698113214,IC1CCCC1
1103,0.0851049999999991,1.003,0.9178950000000008,CCCCOCCOCCOCCOCCO
1104,0.02191624999999997,0.887,0.90891625,CC=CCc1ccccc1
1105,0.05204769230769246,1.14,1.1920476923076924,COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1
1106,0.10924827586206942,1.0,0.8907517241379306,CCN(C(C)=O)C(C)=O
1107,0.030580999999999303,0.8240000000000001,0.7934190000000008,CCC(C)(O)CCC(C)C
1108,0.0748777777777776,0.682,0.7568777777777776,C=CC=CC
1109,0.07589925925925822,1.584,1.6598992592592583,Ic1ccc(-c2ccccc2)cc1
1110,0.08620792452830317,1.328,1.241792075471697,CCOP(=S)(CC)Oc1ccc(Cl)cc1Cl
1111,0.04952956521739216,1.026,1.0755295652173922,Cc1ccc(O)c(C2CCCCC2)c1
1112,0.07854814814814803,1.666,1.587451851851852,ClC(Cl)=C(Cl)C(Cl)Cl
1113,0.04066666666666685,1.166,1.2066666666666668,O=C(C=Cc1ccc(F)cc1)c1ccccc1
1114,0.015567843137255677,1.133,1.1485678431372557,COc1nc(NC(C)C)nc(NC(C)C)n1
1115,0.027148333333333885,0.9640000000000001,0.9368516666666662,C1CCSCC1
1116,0.1067139393939398,1.3319999999999999,1.4387139393939397,O=C(O)C=Cc1ccc(Cl)cc1
1117,0.08161176470588194,0.8490000000000001,0.930611764705882,C=CC=CC#N
1118,0.04406249999999989,1.075,1.1190624999999998,CC(Cl)C#N
1119,0.09415384615384448,1.36,1.4541538461538446,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32
1120,0.014394482758620208,1.39,1.40439448275862,CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
1121,0.13171652173913095,1.4469999999999998,1.3152834782608689,CCOP(=O)(O)O
1122,0.0058330434782605245,1.038,1.0438330434782606,COc1ccccn1
1123,0.2759323529411759,1.52,1.244067647058824,CNC(=O)ON=C1SCCS1
1124,0.0196500000000005,0.721,0.7013499999999995,C=C(CC)CCCC
1125,0.014286999999999939,1.021,1.0352869999999998,Cc1cccnn1
1126,0.053720000000000434,1.308,1.3617200000000005,O=S1(=O)CCCCO1
1127,0.047256250000000555,0.836,0.7887437499999994,CCC(C)=C(C)C(C)=O
1128,0.024473333333334124,0.977,1.001473333333334,CCCCc1ccc(O)cc1
1129,0.02434736842105234,0.752,0.7276526315789477,C=CCCCCCCC=C
1130,0.028526666666667144,0.883,0.8544733333333329,C=CC(=O)OC(C)(C)C
1131,0.008182127659573712,1.138,1.1298178723404262,Cc1cc(C)cc(OCC2CNC(=O)O2)c1
1132,0.19578214285714346,1.187,0.9912178571428566,CC(=O)C1CCCC1=O
1133,0.014515000000000389,0.7859999999999999,0.7714849999999995,CCCC1CCCCC1
1134,0.038830000000000364,1.04,1.0011699999999997,CC1CCOC1=O
1135,0.03093629629629646,1.4340000000000002,1.4649362962962966,Nc1nc2cc(F)ccc2o1
1136,0.09614193548387151,2.24,2.1438580645161287,N#Cc1cc(Br)c(O)c(Br)c1
1137,0.2224973913043482,2.24,2.017502608695652,N#Cc1cc(I)c(O)c([N+](=O)[O-])c1
1138,0.07250399999999968,1.149,1.0764960000000003,CC(=O)C(Cl)C(C)=O
1139,0.10212777777777715,0.981,0.8788722222222228,CC(=O)CC(=O)OC(C)(C)C
1140,0.045918536585365266,0.997,0.9510814634146347,CCN(CC)C(=O)c1ccccc1
1141,0.10938827586206945,1.6119999999999999,1.7213882758620693,O=C(O)c1nc(Cl)ccc1Cl
1142,0.24396666666666733,1.308,1.5519666666666674,CNS(=O)(=O)c1ccc(N)cc1
1143,0.021653076923077164,1.32,1.3416530769230772,O=C(Cl)c1cccc(F)c1
1144,0.009883571428570992,0.95,0.959883571428571,COC1=CC=CC=CC1
1145,0.1475340740740727,1.0,1.1475340740740727,CN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C=C1
1146,0.08793999999999969,1.2690000000000001,1.1810600000000004,O=CC=Cc1ccc([N+](=O)[O-])cc1
1147,0.05209166666666709,0.87,0.8179083333333329,CN(C)CCC#N
1148,0.038424000000000236,1.035,1.0734240000000002,CC1Cc2ccccc2O1
1149,0.15220878048780428,1.304,1.1517912195121958,CON(C)C(=O)Nc1ccc(Cl)cc1
1150,0.1063587500000005,1.244,1.3503587500000005,CC1(C)COS(=O)(=O)OC1
1151,0.014928571428571402,1.379,1.3640714285714286,O=[N+]([O-])CCl
1152,0.049514999999999754,0.821,0.7714850000000002,CCCCCCCCCCCCCCC1CCCC1
1153,0.015852631578947007,0.88,0.895852631578947,CC(C)N=C=O
1154,0.010907692307691619,1.329,1.3180923076923083,Cc1cc2nc(C(F)(F)F)[nH]c2cc1C
1155,0.04909999999999903,1.2109999999999999,1.1619000000000008,CCC(Br)CC
1156,0.09885405405405334,0.997,0.8981459459459467,CC(C)O[PH](=O)OC(C)C
1157,0.028069615384614388,0.9009999999999999,0.8729303846153855,CCCCCCCCOc1ccccc1
1158,0.05504000000000042,1.3359999999999999,1.3910400000000003,Clc1ccc(Cl)c2ccccc12
1159,0.07893729729729548,1.068,1.1469372972972955,CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1
1160,0.034060000000000756,0.9940000000000001,1.0280600000000009,CCCCCCC#CC(=O)O
1161,0.04875058823529488,0.955,1.0037505882352948,CCCCCC=CC(=O)O
1162,0.028052571428571982,1.05,1.078052571428572,CCc1cnc2ccccc2c1
1163,0.06671733333333307,1.472,1.405282666666667,NN1C(=O)c2ccccc2C1=O
1164,0.02832307692307745,0.83,0.8016769230769225,CCC(C)CS
1165,0.10679677419354872,1.324,1.4307967741935488,O=C(O)Cc1ccc(Cl)cc1
1166,0.0204090909090916,0.9520000000000001,0.9724090909090917,Cc1cc(C)c(O)c(C(C)(C)C)c1
1167,0.1365145098039211,1.229,1.092485490196079,CNC(=O)OCc1cccc(COC(=O)NC)n1
1168,0.041389999999999594,1.14,1.1813899999999995,N#Cc1ccccc1N
1169,0.07795199999999936,1.3119999999999998,1.2340480000000005,OCCSSCCO
1170,0.008950624999999546,1.014,1.0050493750000005,CC(=O)C=Cc1ccccc1
1171,0.0018099999999998673,1.7480000000000002,1.74981,O=Cc1ccc(Br)o1
1172,0.12239277777777802,1.474,1.596392777777778,COc1c(Cl)ccc(Cl)c1C(=O)O
1173,0.07864788732394468,1.218,1.1393521126760553,CCCCC(CC)COC(=O)COc1cc(Cl)c(Cl)cc1Cl
1174,0.08225806451613038,1.222,1.1397419354838696,CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl
1175,0.04260666666666624,1.5819999999999999,1.5393933333333336,Clc1cccc(C(Cl)(Cl)Cl)n1
1176,0.10945285714285657,1.281,1.1715471428571433,C#CC(C)OC(=O)Nc1cccc(Cl)c1
1177,0.03088000000000024,1.67,1.7008800000000002,Oc1c(Cl)cnc(Cl)c1Cl
1178,0.042856216216216936,0.99,1.032856216216217,Cc1c(C)n(C)c2ccccc12
1179,0.11300370370370305,1.003,0.8899962962962968,C=C(C)C(=O)OCC(C)(C)COC(=O)C(=C)C
1180,0.22305660377358394,1.27,1.493056603773584,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)C(C)(C)C
1181,0.07387777777777771,0.6829999999999999,0.7568777777777776,C=CC=CC
1182,0.03142451612903174,1.001,0.9695754838709681,OCCCCCCCl
1183,0.11972949999999938,1.1,0.9802705000000007,CCOC(=O)CCc1ccccc1
1184,0.044751249999999576,0.919,0.9637512499999996,C#CC(C)O
1185,0.3566330434782603,1.29,1.6466330434782603,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
1186,0.09896913043478195,1.095,0.996030869565218,CNC(=O)Oc1ccc(N(C)C)c(C)c1
1187,0.08534340425531828,1.14,1.0546565957446816,CNC(=O)Oc1cc(C)c(SC)c(C)c1
1188,0.20320230769230774,2.782,2.5787976923076923,Brc1nc(Br)c(Br)[nH]1
1189,0.03823428571428633,1.4,1.4382342857142862,C=Cc1ccc(Br)cc1
1190,0.04723428571428623,1.391,1.4382342857142862,C=Cc1ccccc1Br
1191,0.3647621052631572,1.304,0.9392378947368428,CC(=O)c1cc(C)c(C)cc1C
1192,0.020515000000000505,0.792,0.7714849999999995,CCCCC1CCCC1
1193,0.044648571428571926,0.9259999999999999,0.881351428571428,O=CC1CCCCC1
1194,0.012673684210525504,0.975,0.9623263157894745,CCOc1cccc(OCC)c1
1195,0.03270999999999946,0.9940000000000001,0.9612900000000006,CCCCCOC(=O)c1ccccc1
1196,0.03055826086956559,1.056,1.0865582608695656,CCCCCOC(=O)c1ccccc1O
1197,0.08961200000000002,1.249,1.3386120000000001,Clc1ccc(-c2ccc(Cl)cc2)cc1
1198,0.10682399999999925,0.9159999999999999,0.8091760000000007,CC(C)CCOC(=O)OCCC(C)C
1199,0.03457499999999891,0.826,0.791425000000001,CCCCCCC(O)CCC
1200,0.09272108108108124,1.131,1.2237210810810812,Clc1cccc(-c2ccccc2)c1
1201,0.029885714285714737,1.08,1.1098857142857148,CCCCOC(=O)c1ccccc1O
1202,0.024409090909091713,0.948,0.9724090909090917,CC(C)c1cccc(C(C)C)c1O
1203,0.060135348837207836,1.61,1.670135348837208,CN(CCC(N)CC(=O)NC1C=CC(n2ccc(N)nc2=O)OC1C(=O)O)C(=N)N
1204,0.11240454545454481,0.9590000000000001,0.8465954545454553,CCCCC(=O)OC(=O)CCCC
1205,0.02456774193548339,0.732,0.7565677419354834,CN(C)[Si](C)(C)C
1206,0.0467600000000008,1.34,1.2932399999999993,CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
1207,0.029901538461538868,1.196,1.2259015384615388,O=[N+]([O-])c1cccc(-c2ccccc2)c1
1208,0.01727588235294064,1.505,1.4877241176470593,Clc1cccc(C(Cl)(Cl)Cl)c1
1209,0.047828823529412645,1.1159999999999999,1.1638288235294125,CC(C)c1ccc(O)c(O)c1
1210,0.032296744186046666,1.473,1.4407032558139534,CC(=O)NC(CSC(Cl)=CCl)C(=O)O
1211,0.10938999999999932,1.025,0.9156100000000006,ClCCCCCCCCCl
1212,0.0023077777777773534,0.879,0.8813077777777774,CC1CCO1
1213,0.04500999999999966,0.9359999999999999,0.9810099999999996,C=COC(=O)C=C
1214,0.009851034482758259,1.031,1.0211489655172417,CCC1(CCl)COC1
1215,0.005484999999999629,0.7659999999999999,0.7714849999999995,CC1CCC(C)CC1
1216,0.024589999999999446,1.266,1.2414100000000006,COc1cc2c(CCNC(C)=O)c[nH]c2cc1O
1217,0.056189473684210234,0.897,0.9531894736842103,C=C(Cl)CC
1218,0.03695897435897377,0.9740000000000001,0.9370410256410263,CCO[Si](C)(CCl)OCC
1219,0.0026500000000005963,0.7040000000000001,0.7013499999999995,C=C(C)CC(C)C
1220,0.10958380952380908,1.127,1.017416190476191,CCN(CC)c1ccc([N+](=O)[O-])cc1
1221,0.04695263157894791,0.722,0.6750473684210521,CCCCC(C)CCC
1222,0.10819565217391247,1.031,0.9228043478260874,C=CC(=O)OCC(C)(C)COC(=O)C=C
1223,0.01781473684210444,1.1179999999999999,1.1001852631578954,C(COCC1CO1)OCC1CO1
1224,0.037617777777778194,1.182,1.2196177777777781,NC(=S)c1ccccc1
1225,0.021387692307692552,1.8419999999999999,1.8633876923076924,Clc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl
1226,0.020343124999999462,1.32,1.2996568750000006,CC(=O)c1ccc(Cl)cc1Cl
1227,0.14419999999999955,0.9940000000000001,0.8498000000000006,CCN(CC)C(=O)CC(C)=O
1228,0.04317999999999933,1.15,1.1068200000000006,COP(=O)(OC)c1ccccc1
1229,0.06334054054054006,0.816,0.7526594594594599,CCCCCCCCC#N
1230,0.18713333333333382,1.2409999999999999,1.4281333333333337,O=C(O)c1ccccc1Oc1ccccc1
1231,0.09526117647058885,1.145,1.2402611764705889,O=C(O)CC=Cc1ccccc1
1232,0.28664826923076814,1.34,1.6266482692307682,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)c1ccncc1
1233,0.03670058823529376,1.5630000000000002,1.5262994117647064,O=c1oc2cc(Cl)ccc2n1CO
1234,0.12221333333333328,1.25,1.3722133333333333,O=C=Nc1ccccc1C(F)(F)F
1235,0.0317294999999993,1.012,0.9802705000000007,CCC(C(=O)OC)c1ccccc1
1236,0.10763888888888862,1.9040000000000001,1.7963611111111115,Brc1c[nH]cn1
1237,0.18489285714285808,1.273,1.0881071428571418,CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C
1238,0.03359047619047595,1.5330000000000001,1.4994095238095242,CC(C)(Cl)Br
1239,0.029010526315788265,1.17,1.1990105263157882,C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1
1240,0.06069696969697025,0.759,0.6983030303030298,CC(C)CCN(C)C
1241,0.017332151898735493,1.22,1.2026678481012645,CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN(C)CCC(OC1=O)C2=O
1242,0.20724470588235255,1.534,1.3267552941176475,NC(=O)Nc1ccc(Cl)c(Cl)c1
1243,0.03202553191489299,2.594,2.561974468085107,FC(F)(F)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
1244,0.0007142857142851122,0.862,0.8612857142857149,C[Si](C)(C)CCCCl
1245,0.05832253521126618,1.137,1.1953225352112662,O=C(CCCN1CCN(c2ccccc2)CC1)c1ccc(F)cc1
1246,0.02714388888888919,0.823,0.7958561111111108,CCCCC(C)(C)CO
1247,0.14080538461538472,1.1640000000000001,1.3048053846153849,Cc1ccc2cc3c(ccc4ccccc43)cc2c1
1248,0.053347368421052255,0.7809999999999999,0.7276526315789477,CCC#CCCCCCC
1249,0.03935325301204684,1.093,1.1323532530120468,CCOC(=O)C1(c2ccccc2)CCN(CCOCC2CCCO2)CC1
1250,0.12285428571428603,1.21,1.332854285714286,S=C=Nc1cccc(Cl)c1
1251,0.029700000000000504,0.831,0.8012999999999995,C#CCCCCCC#C
1252,0.045709206349205056,1.2229999999999999,1.268709206349205,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
1253,0.01668827586206878,1.662,1.6453117241379311,Clc1cc(Cl)c(Cl)nc1Cl
1254,0.0561661538461542,1.022,0.9658338461538458,C=CC1OCC(C)O1
1255,0.009250322580646175,0.937,0.9462503225806462,CCCCCCCCCCCCNC(N)=S
1256,0.05688266666666608,0.992,0.9351173333333339,CCN(CC)C(=O)Cc1ccccc1
1257,0.006196923076922767,1.06,1.0538030769230773,CN(C)c1ccc2ccccc2c1
1258,0.035967272727272626,1.368,1.3320327272727275,O=[N+]([O-])c1ccccc1-c1ccccc1[N+](=O)[O-]
1259,0.026422857142856637,1.12,1.0935771428571435,CCCCOc1ccc(CC(=O)NO)cc1
1260,0.07021612903225738,1.143,1.0727838709677426,COc1ccccc1C(N)=O
1261,0.10679677419354872,1.324,1.4307967741935488,O=C(O)Cc1ccccc1Cl
1262,0.07979499999999917,0.871,0.7912050000000008,CCCCCCOC(=O)CC
1263,0.0012900000000004574,1.2,1.2012900000000004,Cc1ccc2ccc(=O)oc2c1
1264,0.16474105263158045,1.625,1.4602589473684195,O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1
1265,0.08498249999999952,1.2409999999999999,1.1560175000000004,COC(=O)c1ccc(C(=O)OC)c(C(=O)OC)c1
1266,0.08402260869565148,1.39,1.3059773913043484,O=C1OCC(CCl)O1
1267,0.08012499999999567,0.934,0.8538750000000044,CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC
1268,0.02432819672131048,0.794,0.7696718032786896,CCCCCCCNCCCCCCC
1269,0.6505074576271215,1.651,2.3015074576271215,O=c1c2ccccc2c(=O)c2c1ccc1c2[nH]c2c3c(=O)c4ccccc4c(=O)c3c3[nH]c4c(ccc5c(=O)c6ccccc6c(=O)c54)c3c12
1270,0.2186899999999985,1.2429999999999999,1.4616899999999984,Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1
1271,0.02003076923076963,0.96,0.9399692307692303,CO[SiH](OC)OC
1272,0.038221395348837506,1.23,1.2682213953488375,O=[N+]([O-])c1ccc(N=Nc2ccccc2)cc1
1273,0.10348814814814822,1.51,1.6134881481481482,O=C=Nc1ccc(Br)cc1
1274,0.11034559999999982,1.3359999999999999,1.4463455999999997,O=C1c2ccccc2C(=O)c2c1ccc1ccccc21
1275,0.023138518518517115,1.41,1.433138518518517,CCOC(C)C(C=NNC(N)=S)=NNC(N)=S
1276,0.11986857142857066,1.081,0.9611314285714293,CCOP(C)(=O)SCC
1277,0.11986857142857066,1.081,0.9611314285714293,CCOP(=O)(CC)SC
1278,0.12875030303030144,1.205,1.3337503030303015,CC(=O)OCc1c2ccccc2c(C)c2c1ccc1ccccc12
1279,0.03595591836734635,1.11,1.0740440816326537,CCOC(=O)N(Cc1ccccc1)C1CC1
1280,0.14260266666666832,0.965,0.8223973333333316,CCCCCOP(=O)(OCCCCC)OCCCCC
1281,0.060273846153846344,1.9509999999999998,2.011273846153846,O=S(=O)(Cl)C(Cl)(Cl)Cl
1282,0.20194736842105354,1.13,0.9280526315789464,CCCN(CCC)C(=S)SSC(=S)N(CCC)CCC
1283,0.17405365853658505,1.229,1.054946341463415,COP(=O)(OC)SCCSC
1284,0.23568750000000072,1.265,1.0293124999999992,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC
1285,0.17178367346938717,1.169,0.9972163265306129,CCOP(=O)(OCC)SCSCC
1286,0.11649310344827568,1.6340000000000001,1.5175068965517244,O=CNc1ccc(Br)cc1
1287,0.02605257142857198,1.052,1.078052571428572,Cc1ccc(C)c2ncccc12
1288,0.03902000000000028,1.631,1.6700200000000003,O=C(O)CCCBr
1289,0.05408615384615345,1.055,1.1090861538461534,C=Cc1ccc(O)cc1
1290,0.06806367346938713,1.25,1.1819363265306129,CNC(=O)Oc1cc(C)c(S(C)=O)c(C)c1
1291,0.13480250000000038,1.43,1.2951974999999996,CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O
1292,0.21013629629629582,1.15,1.3601362962962957,Cc1ccccc1N=Nc1c(O)ccc2ccccc12
1293,0.02437777777777761,1.364,1.3883777777777777,O=CC=C(Cl)Cl
1294,0.00018039999999941436,1.3119999999999998,1.3118196000000004,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1
1295,0.009936842105263688,1.103,1.1129368421052637,C=Cc1ccc(OCC2CO2)cc1
1296,0.17078730158730293,1.131,0.9602126984126971,CC(C)OP(=S)(OC(C)C)SCSC(C)C
1297,0.07480705882352834,0.9259999999999999,0.8511929411764716,CCCCCCCCN1CCCC1=O
1298,0.12647333333333388,1.3219999999999998,1.4484733333333337,Nc1ccc2c3c(cccc13)-c1ccccc1-2
1299,0.04788000000000081,1.149,1.1011199999999992,C=CCOC(=O)c1ccc(C(=O)OCC=C)c(C(=O)OCC=C)c1
1300,0.023405333333333278,1.1540000000000001,1.1305946666666669,N#CC(C#N)=Cc1ccccc1
1301,0.11484035087719335,1.574,1.4591596491228067,CCOP(=S)(CC)Oc1cc(Cl)c(Br)cc1Cl
1302,0.1069403773584916,1.618,1.5110596226415085,CCP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl
1303,0.023473333333334123,0.978,1.001473333333334,CC(CCO)c1ccccc1
1304,0.049882666666666076,0.985,0.9351173333333339,CCN(CC)C(=O)c1ccc(C)cc1
1305,0.03904363636363706,1.075,1.114043636363637,COc1ccc(N)c(OC)c1
1306,0.0576827586206895,0.986,0.9283172413793105,CCC(CC)C(=O)Cl
1307,0.012650000000000605,0.7140000000000001,0.7013499999999995,CCCC=C(C)C
1308,0.05378595744680781,1.024,0.9702140425531922,CNC(=O)Oc1cc(C(C)C)ccc1C
1309,0.11564554455445719,0.816,0.7003544554455428,CC(C)CCCCCN(CCCCCC(C)C)CCCCCC(C)C
1310,0.13010829268292645,1.4769999999999999,1.3468917073170734,O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1
1311,0.07568275862068896,0.884,0.808317241379311,CCCCC[Si](OCC)(OCC)OCC
1312,0.03753000000000062,0.9840000000000001,1.0215300000000007,CCCc1cccc2ccccc12
1313,0.023551538461539012,1.01,1.033551538461539,CC(C)(N=C=O)c1ccc(C(C)(C)N=C=O)cc1
1314,0.1304533333333333,1.012,0.8815466666666667,CN(C)C(=S)N(C)C
1315,0.0372800000000002,1.33,1.3672800000000003,CC(=O)Nc1ccc2c(c1O)Cc1ccccc1-2
1316,0.01738264150943314,1.3659999999999999,1.3486173584905667,CNc1ccc(N(CCO)CCO)cc1[N+](=O)[O-]
1317,0.16905919999999908,1.5859999999999999,1.755059199999999,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1
1318,0.006133333333332769,0.802,0.8081333333333328,CCC1C=CCCC1
1319,0.01648933333333269,1.162,1.1455106666666672,CCOC(=O)c1cccs1
1320,0.027514999999999956,1.0490000000000002,1.0214850000000002,CN(C)c1ccccc1N
1321,0.21388528301886578,1.05,1.2638852830188658,CC(C)CCCC(C)C1CCC2C3C(OO)C=C4CC(O)CCC4(C)C3CCC12C
1322,0.09256521739130541,0.87,0.9625652173913054,CC1(C)CC(N)CC(C)(CN)C1
1323,0.0030541935483874294,1.0590000000000002,1.0620541935483876,OCCCc1cccnc1
1324,0.023248205128204802,1.439,1.4157517948717953,Nc1ccc(NCCO)c([N+](=O)[O-])c1
1325,0.01657000000000075,0.925,0.9415700000000008,c1ccc(CCCC2CCCC2)cc1
1326,0.029421538461538832,1.27,1.2994215384615388,O=C=Nc1cccc(Cl)c1
1327,0.136276190476192,0.9470000000000001,0.8107238095238081,CCCCCCCCOC(=O)C=CC(=O)OCCCCCCCC
1328,0.04484175438596538,1.3980000000000001,1.3531582456140347,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
1329,0.014592000000000716,0.96,0.9454079999999992,CC(O)CCC(C)O
1330,0.011952380952380937,1.136,1.1479523809523808,C=CCOC(=O)Cl
1331,0.09002000000000099,0.88,0.789979999999999,CCCCCCCC[Si](OCC)(OCC)OCC
1332,0.0011434482758621023,0.9940000000000001,0.9951434482758622,Cc1ccc(CC#N)cc1
1333,0.022094117647058598,1.653,1.6309058823529414,COc1cc(C=O)cc(Br)c1O
1334,0.022637500000000532,2.122,2.0993624999999994,O=Cc1cc(Br)c(O)c(Br)c1
1335,0.027927619047618646,0.843,0.8709276190476186,C#CC(C)(C)N
1336,0.008573333333332434,0.97,0.9614266666666675,CCOC1CCCCC1O
1337,0.03637352941176508,0.866,0.8296264705882349,CCCCCCC1CO1
1338,0.2736299999999994,1.48,1.2063700000000006,COP(=O)(N=C1SCC(C)S1)OC
1339,0.04872536585365794,1.22,1.171274634146342,COP(C)(=S)Sc1ccccc1
1340,0.05426222222222177,1.19,1.1357377777777782,CCP(=S)(OC)Sc1ccccc1
1341,0.05533263157894819,0.9570000000000001,1.0123326315789483,CC(C)NC(=S)NC(C)C
1342,0.030530769230769694,0.8009999999999999,0.7704692307692302,CC(C)(C)CC=O
1343,0.03219034482758665,1.12,1.1521903448275868,CSc1ccccc1N
1344,0.0032034999999990266,1.314,1.310796500000001,CNc1nc(Cl)nc(NC(C)C)n1
1345,0.11226666666666674,1.7730000000000001,1.8852666666666669,ClC=CBr
1346,0.06033750000000049,0.96,0.8996624999999995,CC(=O)C1CCC1
1347,0.1416999999999986,1.406,1.5476999999999985,CC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21
1348,0.011233230769231994,1.24,1.228766769230768,CCN(CC)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1
1349,0.07490200000000025,0.982,1.0569020000000002,COO
1350,0.32630697674418596,1.5130000000000001,1.1866930232558142,CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
1351,0.11985238095238016,0.883,0.7631476190476199,CN(C)CCOCCN(C)C
1352,0.09168642857142806,1.24,1.148313571428572,N#Cc1ccc(C(N)=O)cc1
1353,0.049179999999999446,0.792,0.8411799999999995,C=CC=COC
1354,0.009072941176469729,0.895,0.8859270588235303,CCO[Si](C)(CCCCN)OCC
1355,0.021904761904762315,1.08,1.0580952380952378,C=C(C#N)OC(C)=O
1356,0.13917692307692242,0.925,0.7858230769230776,CN(C)CCOCCOCCN(C)C
1357,0.02443859649122715,0.9329999999999999,0.9085614035087728,CCO[Si](CCCCN)(OCC)OCC
1358,0.016328000000000564,1.089,1.1053280000000005,CC(OO)c1ccccc1
1359,0.12872800000000018,1.3969999999999998,1.525728,O=c1c2cccc3ccc4ccc5cccc1c5c4c32
1360,0.00888341463414588,1.4369999999999998,1.428116585365854,O=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21
1361,0.0012307692307698126,1.034,1.0352307692307698,CCCCOCC(O)COc1ccccc1
1362,0.035218787878788405,1.392,1.4272187878787883,Cc1cc(C(=O)O)ccc1[N+](=O)[O-]
1363,0.04373750000000065,2.174,2.2177375000000006,Brc1ccsc1Br
1364,0.04373750000000065,2.174,2.2177375000000006,Brc1ccc(Br)s1
1365,0.3722032258064496,1.6030000000000002,1.9752032258064498,O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O
1366,0.11079657142857213,1.459,1.348203428571428,O=C(Nc1cccc(Cl)c1)OCC#CCOC(=O)Nc1cccc(Cl)c1
1367,0.04232999999999998,1.4880000000000002,1.5303300000000002,Clc1ccc(Cl)s1
1368,0.10042689655172465,1.05,0.9495731034482754,O=C=NC1CCCCC1
1369,0.15262613333333142,1.27,1.4226261333333314,COc1ccc2c(c1OC)C13CCN(C)C(C2)C1(O)CCC(O)C3
1370,0.040514999999999635,0.812,0.7714850000000004,CC(C)(C)C1CCCCC1
1371,0.07644068965517237,1.5330000000000001,1.4565593103448278,O=[N+]([O-])c1cccc(Cl)c1Cl
1372,0.0451919999999999,1.89,1.9351919999999998,Oc1c(Cl)cc(Br)cc1Cl
1373,0.027473333333334016,0.9740000000000001,1.001473333333334,Cc1cc(O)ccc1C(C)C
1374,0.32528947368421157,2.366,2.0407105263157885,BrCC(CBr)(CBr)CBr
1375,0.12212777777777706,1.001,0.8788722222222228,CCCC(=O)CC(=O)OCC
1376,0.09464705882352975,2.434,2.3393529411764704,N#CC(Br)Br
1377,0.5241212121212173,1.49,2.0141212121212173,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6ccccc6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1OC
1378,0.13336481481481588,1.32,1.1866351851851842,CCOP(=O)(OCC)Sc1ccc([N+](=O)[O-])cc1
1379,0.07954375000000002,0.76,0.83954375,C[SiH](C)O[SiH](C)C
1380,0.04100000000000037,1.13,1.0889999999999995,CP(C)(=O)O
1381,0.2025759999999983,1.314,1.5165759999999984,Cc1ccc2cc3c(ccc4ccccc43)c3c2c1C(O)C3
1382,0.08635777777777753,1.58,1.4936422222222225,O=[N+]([O-])c1ccc(O)c(O)c1
1383,0.08068499999999768,0.992,0.9113150000000023,CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1
1384,0.02642153846153894,1.273,1.2994215384615388,O=C=Nc1ccccc1Cl
1385,0.20925000000000082,2.17,1.960749999999999,BrCC(Br)C1CCC(Br)C(Br)C1
1386,0.2025759999999983,1.314,1.5165759999999984,Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3O
1387,0.21427142857142822,1.306,1.0917285714285718,CNC(=O)CSP(=O)(OC)SC
1388,0.1641777777777771,1.188,1.0238222222222229,CCOP(=S)(SCC)SCC
1389,0.13873600000000041,1.151,1.2897360000000004,CC1=CCc2c1ccc1c2ccc2ccccc21
1390,0.2356785714285714,1.159,1.3946785714285714,Nc1ccc(-c2ccc(-c3ccc(N)cc3)cc2)cc1
1391,0.03567791666666742,1.19,1.2256779166666674,CC(=O)Nc1ccc(-c2ccc(N)cc2)cc1
1392,0.11174926829268328,1.208,1.3197492682926832,Nc1ccc2c(ccc3ccccc32)c1
1393,0.04352666666666716,0.898,0.8544733333333329,C=COC(=O)C(C)(C)C
1394,0.11173829787233958,1.49,1.6017382978723396,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
1395,0.011385555555556426,1.157,1.1683855555555565,OC1CC2CC1C1CC=CC21
1396,0.05672255319149078,1.115,1.0582774468085092,OCCOCCOCCOCCOCCOCCOCCOCCOCCO
1397,0.10908831168831334,0.8596,0.7505116883116867,CCCCCCCCCCCCCCCCCCCl
1398,0.12317583333333282,1.7,1.5768241666666671,Nc1nc(N)nc(Cl)n1
1399,0.08630625000000036,0.9,0.8136937499999997,CCN(N=O)C(C)(C)C
1400,0.14635500000000023,1.665,1.8113550000000003,O=C(O)c1c(Cl)ccc(Cl)c1O
1401,0.0016500000000004844,0.703,0.7013499999999995,C=CC(C)CCC
1402,0.01765000000000061,0.7190000000000001,0.7013499999999995,C=C(CC)C(C)CC
1403,0.0016500000000004844,0.703,0.7013499999999995,C=C(CC)CCC
1404,0.0381614285714289,1.624,1.662161428571429,Oc1cc(Cl)c(Cl)cc1O
1405,0.010725818181818614,1.87,1.8592741818181815,O=C1C(Cl)C2(Cl)C3C(Cl)OC(Cl)C3C1(Cl)C2(Cl)Cl
1406,0.058635333333332706,1.52,1.5786353333333327,O=[N+]([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)c([N+](=O)[O-])c1
1407,0.16862962962962957,1.14,0.9713703703703703,CN(C)C(=O)N(C)N=O
1408,0.1388529577464772,1.4,1.5388529577464771,CC1(C)SC2C(NC(=O)C3(N)CCCCC3)C(=O)N2C1C(=O)O
1409,0.004810526315789598,1.6969999999999998,1.6921894736842102,Clc1c(Cl)c(Cl)c2nccnc2c1Cl
1410,0.2462301265822775,1.43,1.6762301265822774,CC1(C)SC2C(N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2C1C(=O)O
1411,0.00717999999999952,1.04,1.0471799999999996,Cc1cc(N)cc(C)n1
1412,0.0016500000000004844,0.703,0.7013499999999995,C=CCCC(C)C
1413,0.10722170212766025,1.15,1.2572217021276602,COc1cc(N=Nc2ccccc2)ccc1N
1414,0.20623612903225697,1.709,1.915236129032257,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
1415,0.13615600000000105,1.375,1.238843999999999,CCOP(=S)(CC)Oc1ccc([N+](=O)[O-])cc1Cl
1416,0.18919523809523664,1.37,1.5591952380952367,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1
1417,0.14269421052631537,1.411,1.2683057894736847,CNC(=O)Nc1ccc(Cl)c(Cl)c1
1418,0.14857777777777592,1.3530000000000002,1.5015777777777761,COc1cc(O)c2c(c1)Cc1cc(C)cc(O)c1C2=O
1419,0.06779499999999938,1.099,1.0312050000000006,CC(=O)CCc1ccc(OC(C)=O)cc1
1420,0.1296338461538451,1.123,1.252633846153845,CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1
1421,0.02714526315789456,1.121,1.1481452631578946,Cc1nccs1
1422,0.0013037037037022525,1.026,1.0273037037037023,C[Si](C)(Cl)O[Si](C)(C)O[Si](C)(C)Cl
1423,0.02681353846154022,1.11,1.0831864615384599,CC(C)(Oc1ccccc1)C(=O)OCCN1CCOCC1
1424,0.08122124999999913,1.045,0.9637787500000008,CC(C#N)N1CCOCC1
1425,0.0265150000000004,0.7979999999999999,0.7714849999999995,CC(C)C1CC1
1426,0.2636511627906981,1.517,1.780651162790698,NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O
1427,0.15302459016393333,1.329,1.4820245901639333,O=C(c1ccccc1)N(O)c1ccc2c(c1)Cc1ccccc1-2
1428,0.06054117647058754,0.897,0.8364588235294125,CCC=CCCOC(C)=O
1429,0.09921454545454544,1.453,1.3537854545454546,NC(=O)C(=Cc1ccc([N+](=O)[O-])o1)c1ccco1
1430,0.12551631578947298,1.03,0.904483684210527,CC1(NC(N)=O)CCCCC1
1431,0.0598570731707313,1.161,1.1011429268292687,C#CCOc1cccc(OC(=O)NC)c1
1432,0.20291168831168938,1.165,0.9620883116883107,CCCCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCCCC
1433,0.04428999999999972,0.917,0.9612899999999998,Cc1coc(C)c1
1434,0.07372226415094407,1.01,1.083722264150944,Cc1ccccc1N=Nc1ccc(N(C)C)cc1
1435,0.03807846153846173,1.244,1.2059215384615383,CCOP(=S)(OCC)Oc1ccc(N)cc1
1436,0.04314947368421118,0.873,0.9161494736842112,C=C(C)c1cccc(C(=C)C)c1
1437,0.07960375000000042,1.39,1.3103962499999995,CCOP(=S)(OCC)SCn1c(=O)sc2ccccc21
1438,0.042684210526316435,0.9440000000000001,0.9866842105263165,CCCCCCC=CC(=O)O
1439,0.08255403508771786,1.3330000000000002,1.415554035087718,COP(=S)(OC)Oc1ccc(S(C)(=O)=O)c(C)c1
1440,0.10454846153846153,1.577,1.4724515384615384,COC(=O)c1c(Cl)c(Cl)c(C(=O)SC)c(Cl)c1Cl
1441,0.14905333333333282,1.148,0.9989466666666671,CN(C)S(=O)N(C)C
1442,0.03878260869565153,1.094,1.0552173913043486,CC1(COCCOCC2(C)CO2)CO1
1443,0.04882999999999926,1.05,1.0011700000000008,CCOC(=O)C1(C(=O)OCC)CCC1
1444,0.023022696629211747,1.112,1.1350226966292118,CCC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
1445,0.03955076923076928,1.37,1.3304492307692308,COP1(=S)OCc2ccccc2O1
1446,0.16712000000000016,2.093,1.9258799999999998,O=[N+]([O-])c1cc(F)cc(I)c1
1447,0.09313714285714125,1.08,1.1731371428571413,C#CC1(OC(=O)CCCCCC)CCC2C3CCC4=CC(=O)CCC4C3CCC21C
1448,0.5142742857142859,1.72,1.205725714285714,O=NN1CCNC1=O
1449,0.17221714285714285,1.8019999999999998,1.629782857142857,ClC(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
1450,0.05822434782608665,1.2890000000000001,1.3472243478260868,Nc1ccc(F)c(F)c1
1451,0.024395600000000073,1.88,1.8556043999999998,O=C1OCC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
1452,0.1792482758620687,1.07,0.8907517241379314,CCOC(=O)C(C)(C)N=NC(C)(C)C(=O)OCC
1453,0.060785957446807704,1.031,0.9702140425531922,CC(C)c1cccc(OC(=O)N(C)C)c1
1454,0.041331250000000264,0.855,0.8136687499999997,CCOC(=O)C(C)(C)C
1455,0.09829230769230834,1.0070000000000001,0.9087076923076918,CCOC(=O)COC
1456,0.06476315789473619,0.887,0.8222368421052638,C=CC(=O)OCC(CC)CC
1457,0.17026666666666623,1.149,0.9787333333333338,CC(C)([N+](=O)[O-])C(C)(C)[N+](=O)[O-]
1458,0.05603555555555584,1.788,1.8440355555555559,Oc1ccc(Br)cc1Cl
1459,0.002716315789472845,0.861,0.8582836842105271,CCC(C)Cc1ccccc1
1460,0.03816142857142868,1.624,1.6621614285714288,Oc1ccc(Cl)c(Cl)c1O
1461,0.1419645454545453,1.585,1.4430354545454547,O=C1CC(N2C(=O)c3ccccc3C2=O)C(=O)N1
1462,0.018682666666666403,1.22,1.2013173333333336,O=[N+]([O-])c1ccc(C=Cc2ccccc2)cc1
1463,0.04185058823529397,1.496,1.454149411764706,O=[N+]([O-])c1ccc(O)c2ncccc12
1464,0.04231428571428608,0.955,0.9126857142857139,CC(C)OCC1CO1
1465,0.048952631578948025,0.7240000000000001,0.6750473684210521,CCCCC(C)(C)CC
1466,0.022792307692307112,0.7170000000000001,0.7397923076923072,C=CCCC(=C)C
1467,0.014186666666666792,1.565,1.5508133333333332,O=C1OC(=O)c2ccc(Cl)c3cccc1c23
1468,0.014105833333332707,0.8490000000000001,0.8631058333333328,C1=CCCCC=C1
1469,0.031270612244897134,1.36,1.3912706122448972,O=P1(Oc2ccccc2)OCc2ccccc2O1
1470,0.17013703703703753,1.157,0.9868629629629625,CCCCOC(=S)SC(=S)OCCCC
1471,0.09370434782608661,1.347,1.2532956521739134,CC(C)(C)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
1472,0.0020222222222215924,0.915,0.9170222222222216,CCCC(N)CO
1473,0.012762105263157242,0.9520000000000001,0.9392378947368428,CCCC(=O)c1ccc(C)cc1
1474,2.6470588234683845e-05,0.9590000000000001,0.9589735294117654,CC=Cc1ccc(OC)cc1
1475,0.0632290909090909,1.35,1.413229090909091,Oc1ccc(Cl)cn1
1476,0.0017163157894728442,0.86,0.8582836842105271,CCc1ccc(C(C)C)cc1
1477,0.06863692307692248,0.985,1.0536369230769225,CCC=CCC(=O)O
1478,0.038974193548387825,1.127,1.1659741935483878,O=C(O)CCCCCCl
1479,0.01777729729729738,1.672,1.6542227027027026,FC(F)(F)c1nc2c(Cl)ccc(Cl)c2[nH]1
1480,0.021831111111110246,1.001,0.9791688888888896,NCCCOCCOCCOCCCN
1481,0.004885714285714826,1.105,1.1098857142857148,CC(C)COC(=O)c1ccc(O)cc1
1482,0.004414285714285482,1.7,1.6955857142857145,FC(F)(F)C(F)(F)C(Cl)(Cl)Cl
1483,0.07581714285714303,1.057,1.132817142857143,Cc1cc2ccccc2o1
1484,0.0055149999999996036,0.777,0.7714850000000004,CCCC1CCCCC1C
1485,0.02658210526315763,0.8270000000000001,0.8004178947368424,CCCCCC1=CCCC1
1486,0.025514999999998955,0.797,0.7714850000000011,CCCCCC1CCCCC1
1487,0.27400754716980913,1.426,1.1519924528301908,CC(OP(=O)(OCCCl)C(C)OP(=O)(CCCl)OCCCl)P(=O)(OCCCl)OCCCl
1488,0.07154242424242363,0.915,0.9865424242424237,C1CCC2NCCC2C1
1489,0.10679393939393844,0.7929999999999999,0.6862060606060615,CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C
1490,0.05469373134328426,1.42,1.3653062686567157,Cc1cc(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12
1491,0.03721199999999958,1.14,1.1772119999999995,OCc1ccoc1
1492,0.10302769230769204,1.36,1.256972307692308,CC1CCOS(=O)O1
1493,0.06852000000000047,0.973,1.0415200000000004,Cc1ccc(-c2ccccc2)cc1C
1494,4.705882352884494e-05,0.905,0.9050470588235289,OCCC1CCCCC1
1495,0.05388899999999941,1.133,1.0791110000000006,COc1cc(OC)c(OC)cc1C=O
1496,0.04218947368421033,0.9109999999999999,0.9531894736842103,CC=C(C)Cl
1497,0.175418333333333,1.67,1.494581666666667,O=Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O
1498,0.013966382978722436,1.05,1.0360336170212776,OCCN(CCO)C1CCCCC1
1499,0.06431724137931005,1.024,0.95968275862069,C=C(C)C(=O)OCCC#N
1500,0.009484999999999522,0.762,0.7714849999999995,CC1CCC(C)(C)C1
1501,0.15512105263157872,1.5130000000000001,1.3578789473684214,BrCCCCCCCBr
1502,0.039781818181817585,0.7070000000000001,0.7467818181818177,C=CC(C)=CC
1503,0.01825333333333412,1.19,1.208253333333334,Cc1ccc2[nH]c3ccccc3c2c1
1504,0.4458030769230821,1.307,1.752803076923082,COCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O
1505,0.02687368421052594,0.8270000000000001,0.853873684210526,CC=CCC#N
1506,0.04252666666666716,0.897,0.8544733333333329,C=C(C)C(=O)OC(C)C
1507,0.009540000000000437,0.831,0.8214599999999995,C=C(C)C1CC1
1508,0.11240685714285781,1.264,1.1515931428571422,CCOP(=S)(OCC)SC(C(=O)OCCF)c1ccccc1
1509,0.01038187500000054,0.878,0.8676181249999995,CC1CC(C)(C)CC1=O
1510,0.020503157894736,0.982,0.961496842105264,CC12CCC(C1)C(C)(C)C2=O
1511,0.045892333333332425,0.8320000000000001,0.7861076666666676,CCCCCCCCCCCCC(C)O
1512,0.007268955223879381,1.3330000000000002,1.3402689552238796,CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]
1513,0.007148333333333867,0.9440000000000001,0.9368516666666662,CC1CCSC1
1514,0.1315743589743582,1.041,0.9094256410256417,CCSC(=S)N(CC)CC
1515,0.02619957446808563,1.2309999999999999,1.2571995744680855,NC(=O)C(O)(c1ccccc1)c1ccccc1
1516,0.09098239999999946,0.976,1.0669823999999994,CNCc1ccco1
1517,0.029118529411763294,1.232,1.2611185294117633,CN(C)CCCn1c(=O)n(-c2ccccc2)c2cc(Cl)ccc21
1518,0.009866666666666024,0.996,1.005866666666666,NCC1CCC=CO1
1519,0.019040000000000612,1.331,1.3500400000000006,CC=CCBr
1520,0.013738695652172894,0.8759999999999999,0.862261304347827,CC(C)(C)c1ccc(C(C)(C)C)o1
1521,0.01751615384615346,0.83,0.8475161538461534,C=CC(O)CCC
1522,0.10267068965517145,1.42,1.5226706896551714,N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3s2)cc1
1523,0.0799769230769225,1.4569999999999999,1.3770230769230773,C=CC(=O)OCCBr
1524,0.07738749999999928,0.8370000000000001,0.7596125000000008,CCCCCCCCCC=CC=O
1525,0.10574666666666588,0.867,0.7612533333333341,CCCCCCCCOC(=O)CCCCC
1526,0.03318947368421021,0.92,0.9531894736842103,CC=CCCl
1527,0.1239357142857136,1.4169999999999998,1.2930642857142862,COC(=O)CCCBr
1528,0.04388666666666741,0.9309999999999999,0.9748866666666673,CC1(C)CCc2ccccc21
1529,0.05149559322034003,1.33,1.27850440677966,CCOP(=S)(OCC)Oc1cc2ccccc2oc1=O
1530,0.11077100000000084,0.9690000000000001,1.079771000000001,CC1(O)CCC2CC1C2(C)C
1531,0.050137391304348244,0.9740000000000001,1.0241373913043483,Cc1ccc(Cc2ccc(C)cc2)cc1
1532,0.09569609756097575,1.253,1.3486960975609756,Clc1cccc2cc3ccccc3cc12
1533,0.013913658536584883,1.29,1.2760863414634152,Cc1c(-c2ccccc2)[nH]c(N)nc1=O
1534,0.05539357142857115,1.617,1.5616064285714288,O=c1oc2cc(O)ccc2s1
1535,0.04470000000000052,0.833,0.7882999999999994,CCCSC(C)C
1536,0.022086999999999524,1.0132,1.0352869999999996,Cc1ncccn1
1537,0.023339999999999472,0.838,0.8613399999999994,CC1OC1(C)C
1538,0.011619999999999742,1.561,1.5493800000000002,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1CO
1539,0.04390611111111187,1.2429999999999999,1.2869061111111118,C=CC(O)c1ccc2c(c1)OCO2
1540,0.1515272727272723,2.114,1.9624727272727276,O=CC(Br)CBr
1541,0.10621857142857061,1.176,1.0697814285714293,CC(=O)Nc1ccncc1
1542,0.07556235294117508,1.392,1.467562352941175,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1
1543,0.14511428571428509,1.4969999999999999,1.3518857142857148,Cc1cc(N)c([N+](=O)[O-])cc1[N+](=O)[O-]
1544,0.11693793103448247,1.5,1.3830620689655175,O=Cc1cccc([N+](=O)[O-])c1O
1545,0.03336307692307816,1.087,1.0536369230769218,CCCCOCCOCCOC(OCCOCCOCCCC)c1ccc2c(c1)OCO2
1546,0.03955225806451601,1.619,1.579447741935484,O=c1[nH]c2cc(Cl)c(Cl)cc2o1
1547,0.1426240000000012,1.24,1.0973759999999988,CCOP(=S)(OCC)OCCS(=O)CC
1548,0.7362494117647052,1.74,1.0037505882352948,CCCC=C(CC)C(=O)O
1549,0.03542711111111152,1.266,1.3014271111111115,O=[N+]([O-])c1ccc2c(c1)CCc1ccccc1-2
1550,0.046771612903225845,1.564,1.610771612903226,Brc1cnc2ccccc2c1
1551,0.08647999999999911,0.84,0.7535200000000009,CCCCCCCCCCCS
1552,0.0006243478260865576,0.852,0.8526243478260865,COCCCN
1553,0.00962461538461612,0.971,0.9613753846153839,CCCC(O)CO
1554,0.12299183673469472,1.3359999999999999,1.2130081632653051,CC(C)(C)C(Br)C(=O)Nc1ccccc1
1555,0.09768814814814819,1.252,1.3496881481481482,COc1ccc(Cc2cnc(N)nc2N)cc1OC
1556,0.02340878048780448,1.248,1.2245912195121955,COC(=O)c1ccc(C(=O)OC)c(N)c1
1557,0.012297999999999587,0.9129999999999999,0.9252979999999995,C#CCCCO
1558,0.02144390243902472,1.318,1.3394439024390248,O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2
1559,0.13247931034482696,0.975,0.842520689655173,CCCCCCC(C(=O)OCC)C(=O)OCC
1560,0.05779411764705933,0.812,0.7542058823529407,CCCC(=O)C(C)(C)C
1561,0.08209379310344822,1.1840000000000002,1.101906206896552,CC(O)C(=O)NCCO
1562,0.024709999999999566,1.4040000000000001,1.3792900000000006,Cc1cc(Cl)nc(Cl)n1
1563,0.07498790697674584,0.941,0.8660120930232541,CCCCCCCCC=CCCCCCCCC(=O)OCC1CO1
1564,0.03421878787878829,1.393,1.4272187878787883,Cc1cccc(C(=O)O)c1[N+](=O)[O-]
1565,0.030381875000000558,0.898,0.8676181249999995,CCC1CCC(=O)CC1
1566,0.05530060606060516,1.4680000000000002,1.5233006060606054,CSCCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O
1567,0.15321739130434753,1.614,1.4607826086956526,CC(C)(Br)[N+](=O)[O-]
1568,0.07991931034482747,1.09,1.0100806896551726,CCC(C(C)O)[N+](=O)[O-]
1569,0.09477083333333258,0.871,0.7762291666666674,CCCCCCCCCCOC=O
1570,0.08996363636363558,0.873,0.7830363636363644,CCCCCCCCCOC=O
1571,0.021441142857142048,0.851,0.872441142857142,NC1CCCCCCC1
1572,0.1682358823529415,1.12,1.2882358823529416,Cc1cc(C)c(Br)cc1C
1573,0.1458792452830222,1.3030000000000002,1.4488792452830224,CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O
1574,0.016517428571426462,1.04,1.0565174285714265,CN(C)CCCn1c2c(c3ccccc31)CCCCCC2
1575,0.04352749999999994,1.9069999999999998,1.8634724999999999,O=c1[nH]c2cc(Cl)c(Br)cc2o1
1576,0.034143888888889196,0.83,0.7958561111111108,CCCCC(C)(O)CC
1577,0.1482335483870958,1.29,1.4382335483870958,c1ccc2cc(SSc3ccc4ccccc4c3)ccc2c1
1578,0.006746666666663792,2.31,2.3032533333333363,CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I
1579,0.17582698412698483,1.39,1.214173015873015,CCCCC(CC)C1NC(=O)N(SC(Cl)(Cl)Cl)C1=O
1580,0.11433902439024246,1.3,1.4143390243902425,CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21
1581,0.13387469387755124,1.5819999999999999,1.4481253061224486,COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl
1582,0.023673846153845712,1.349,1.3253261538461543,Cc1cc(Cl)nc(N)n1
1583,0.000292903225805774,0.907,0.9072929032258058,CCCCC(N)CO
1584,0.04943483870967791,1.09,1.139434838709678,Cc1ccc2oc(C)nc2c1
1585,0.10643764705882441,0.9259999999999999,1.0324376470588243,C[Si](C)(C)CCC(=O)O
1586,0.012533124999999368,1.045,1.0324668750000006,COc1ccc(CC=O)cc1
1587,0.012047058823528856,0.893,0.9050470588235289,CC1CCC(O)CC1C
1588,0.17269285714285776,1.12,0.9473071428571423,CCOP(=O)(OCC)OC(C)=CC(=O)N(C)C
1589,0.005143448275862217,0.99,0.9951434482758622,Cc1cccc(C#N)c1C
1590,0.18566909090909123,1.165,1.3506690909090913,O=C(O)Cc1ccc(-c2ccccc2)cc1
1591,0.04370999999999925,1.005,0.9612900000000006,CCCCCOc1ccc(C=O)cc1
1592,0.07378695652173839,0.875,0.8012130434782616,CC=CCOC(CC)OCC=CC
1593,0.05649444444444485,0.78,0.7235055555555552,CCCCCCOCC
1594,0.2815368888888887,1.12,1.4015368888888888,O=C(O)c1ccccc1N=Cc1ccccc1
1595,0.013165517241379376,1.349,1.3621655172413794,Clc1nncc2ccccc12
1596,0.04504499999999956,1.422,1.3769550000000004,Cn1c(=O)oc2ccc(Cl)cc21
1597,0.18505882352941128,1.19,1.0049411764705887,CCOC(=O)COP(=S)(OCC)OCC
1598,0.05172218181818278,1.3619999999999999,1.310277818181817,COP(=S)(OC)Oc1ccc2c(C)cc(=O)oc2c1
1599,0.13902327868852593,1.237,1.0979767213114742,CCS(=O)CSP(=S)(OC(C)C)OC(C)C
1600,0.12776500000000035,1.104,1.2317650000000004,Cc1cc2c(c3ccc4ccccc4c13)CCC2C
1601,0.07907312499999897,1.2990000000000002,1.3780731249999991,CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
1602,0.009191315789472965,1.34,1.349191315789473,O=C(CCc1ccccc1)OC1=C(OC(=O)CCc2ccccc2)C(=O)OC1=O
1603,0.0596827586206895,0.988,0.9283172413793105,CCC(C)(C)C(=O)Cl
1604,0.12647333333333388,1.3219999999999998,1.4484733333333337,Nc1ccc2c(c1)-c1cccc3cccc-2c13
1605,0.09815416666666577,0.8909999999999999,0.7928458333333341,CCOC(C)CC(OCC)OCC
1606,0.19646666666666635,1.6440000000000001,1.4475333333333338,CC(Br)C(N)=O
1607,0.017038181818181286,1.202,1.1849618181818187,CN(C(=O)CF)c1cccc2ccccc12
1608,0.007491578947368849,1.056,1.0485084210526312,ClCC1CC1
1609,0.053648571428572045,0.935,0.881351428571428,CC(=O)C1CCCC1
1610,0.10693999999999937,0.988,0.8810600000000006,CCOC(=O)C(OCC)OCC
1611,0.004650000000000487,0.706,0.7013499999999995,C=C(C)CCCC
1612,0.01472800000000074,1.072,1.0572719999999993,OCC=CCO
1613,0.12016368421052737,1.175,1.0548363157894727,CC=CC(=O)Oc1c(C(C)CCCCCC)cc([N+](=O)[O-])cc1[N+](=O)[O-]
1614,0.7992285714285718,1.629,0.8297714285714282,CN(C)N=NN(C)C
1615,0.04795000000000038,1.089,1.0410499999999996,COC(=O)CCO
1616,0.003965161290323538,0.857,0.8609651612903235,C1CCC(CCCCC2CCCCC2)CC1
1617,0.03798826086956464,1.034,0.9960117391304354,CCOC(OCC)C(=O)c1ccccc1
1618,0.02445575757575713,1.43,1.454455757575757,CN(CCO)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1
1619,0.010396296296296681,0.851,0.8406037037037033,CCOCCCN
1620,0.10849333333333289,1.426,1.317506666666667,COC(=O)c1cc([N+](=O)[O-])ccc1Cl
1621,0.03270999999999946,0.9940000000000001,0.9612900000000006,CC(=O)Oc1cc(C(C)C)ccc1C
1622,0.11522051282051304,1.44,1.555220512820513,O=C(O)COc1ccc(Cl)cc1CO
1623,0.06143210526315701,1.349,1.287567894736843,CC1(C)C(=O)N(CO)C(=O)N1CO
1624,0.011650000000000493,0.713,0.7013499999999995,CC=CCCCC
1625,0.021982777777776907,0.94,0.918017222222223,C=C(C)C1CC=C(C)C(=O)C1
1626,0.11085999999999974,1.67,1.5591400000000002,O=c1[nH]c(Cl)c(Cl)cc1Cl
1627,0.1192954716981145,1.25,1.1307045283018855,CCOP(=S)(OCC)SC1CCSC1
1628,0.0011114285714293182,1.19,1.1911114285714293,Cc1cccc(Cl)c1C#N
1629,0.06641052631578881,0.91,0.8435894736842112,C=COCCSCCCC
1630,0.10767384615384668,1.742,1.6343261538461533,O=[N+]([O-])c1cc2[nH]c(C(F)(F)F)nc2cc1Cl
1631,0.11058285714285754,1.825,1.7144171428571424,O=[N+]([O-])c1cc2[nH]c(C(F)(F)F)nc2c(Cl)c1Cl
1632,0.10505523809523787,1.197,1.302055238095238,CNC(=S)NN
1633,0.038975135135133954,1.136,1.1749751351351339,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
1634,0.03255870967742025,1.1179999999999999,1.1505587096774201,Cc1cc(N)c(O)cc1C
1635,0.043518000000000834,0.882,0.9255180000000008,CC1=CCCC(C)(C)C1CO
1636,0.05651500000000187,0.828,0.7714849999999981,CCCCCCCCCCCCCCCCCCCCCC1CCCC1
1637,0.09867312499999925,0.98,0.8813268750000007,O=C1CCCCCCCCCCOCCCCO1
1638,0.019472368421054487,0.895,0.8755276315789455,CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1
1639,0.004333750000000358,0.932,0.9363337500000004,COc1ccc(C)cc1C
1640,0.03452708333333254,0.98,0.9454729166666674,CCCCCCOC(=O)c1ccccc1
1641,0.11084545454545391,1.021,0.910154545454546,CCOC(=O)C(C(=O)OCC)=C(C)C
1642,0.03806297872340392,1.26,1.221937021276596,CNC(=O)Oc1ccccc1C1OCCS1
1643,0.13464636363636395,1.318,1.452646363636364,CNS(=O)(=O)c1ccc(NC(C)=O)cc1
1644,0.3012089473684203,1.65,1.3487910526315796,CN(CCOP(=O)(O)O)C(=N)N
1645,0.041740689655172636,1.4980000000000002,1.5397406896551729,Cc1cc(N)ccc1Br
1646,0.08300842105263118,1.4069999999999998,1.3239915789473686,O=C1CCC(=O)N1c1ccc(Cl)cc1
1647,0.34440640000000045,1.7469999999999999,1.4025935999999994,O=C1C=CC(=O)N1C(=O)NCNC(=O)N1C(=O)C=CC1=O
1648,0.020328000000000568,1.085,1.1053280000000005,COc1cccc(CO)c1
1649,0.06227999999999945,1.4340000000000002,1.3717200000000007,CC(CCl)CBr
1650,0.09166551724137861,0.8240000000000001,0.7323344827586215,CCCCC(CC)CCC(=O)CC(C)C
1651,0.004259999999999264,1.155,1.1507400000000008,COc1cc(Cl)cc(OC)c1
1652,0.011983529411764282,1.185,1.1730164705882358,CNC(=O)Oc1ccccc1C1OCC=CCO1
1653,0.327419178082188,1.65,1.322580821917812,CC1OC(OCC2OC(Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O
1654,0.04698400000000036,1.048,1.0010159999999997,C=C(C#N)C(=O)OCC
1655,0.06736756756756801,0.7659999999999999,0.6986324324324319,CCN(C(C)C)C(C)C
1656,0.07433599999999951,1.4469999999999998,1.3726640000000003,NC(=O)c1cc(Cl)ccc1O
1657,0.007799999999999252,0.96,0.9522000000000007,C1CCC(SC2CCCCC2)CC1
1658,0.02765000000000062,0.7290000000000001,0.7013499999999995,CCCC(C)=C(C)C
1659,0.06741904761904727,1.7,1.6325809523809527,CC(Br)C(=O)Cl
1660,0.0050931034482752935,1.67,1.6649068965517246,O=C(Cl)c1ccccc1Br
1661,0.028650000000001064,0.973,1.001650000000001,NCCCN1CCN(CCCN)CC1
1662,0.3984164285714267,1.442,1.8404164285714266,Nc1ccc(Cc2ccc(N)c(C(=O)O)c2)cc1C(=O)O
1663,0.03689111111111165,0.845,0.8081088888888883,CCN1CCCC1
1664,0.07178512820512717,0.97,0.8982148717948728,CCCCCCCC(=O)NO
1665,0.06852000000000047,0.973,1.0415200000000004,Cc1ccc(-c2cccc(C)c2)cc1
1666,0.1189977777777782,1.22,1.1010022222222218,CNC(=O)NO
1667,0.06533125000000028,0.879,0.8136687499999997,CCOC(=O)C(C)CC
1668,0.0145575510204079,1.255,1.240442448979592,O=C(C=Cc1ccccc1[N+](=O)[O-])c1ccccc1
1669,0.024508888888889135,1.168,1.1434911111111108,CCCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCCC
1670,0.03335333333333268,1.088,1.0546466666666674,CC1(COCC2(C)CO2)CO1
1671,0.026424864864865505,1.123,1.1494248648648655,C=CCOC(=O)c1ccccc1N
1672,0.09953076923076842,0.87,0.7704692307692316,CCCCCCC(=O)OCCCCC
1673,0.02739622641509354,0.912,0.8846037735849065,CN(C1CCCCC1)C1CCCCC1
1674,0.17913333333333337,1.403,1.5821333333333334,ClC#CCl
1675,0.009341818181818895,0.9490000000000001,0.9396581818181812,CN1CCCC(CO)C1
1676,0.17490896551724133,1.525,1.3500910344827586,O=[N+]([O-])c1ccc2cn[nH]c2c1
1677,0.04252999999999929,1.264,1.2214700000000007,CC1CN1C(=O)c1cccc(C(=O)N2CC2C)c1
1678,0.04896437500000028,0.9440000000000001,0.8950356249999998,CC(C)(C)OCC1CO1
1679,0.013484999999999525,0.758,0.7714849999999995,CC1CCCC(C)C1C
1680,0.10449288888888986,0.802,0.9064928888888899,C=C[Si](C)(C)N[Si](C)(C)C=C
1681,0.019021025641025036,1.03,1.010978974358975,CCCCOc1ccc(N=O)cc1
1682,0.00258232558139615,1.0759999999999998,1.078582325581396,CC(C)COC(=O)c1ccccc1N
1683,0.10494111111111137,0.879,0.9839411111111114,CC1=CCC2CC1C2(C)C
1684,0.016327500000000494,1.11,1.1263275000000006,C=Cc1ccc(O)c(OC)c1
1685,0.11041698113207599,0.995,1.105416981132076,CC(NC(C)c1ccccc1)c1ccccc1
1686,0.09492058823529326,0.8079999999999999,0.7130794117647067,CCCCC(CC)COCC(CC)CCCC
1687,0.024889999999999635,1.4,1.3751100000000003,O=Cc1cc(Cl)cc(Cl)c1
1688,0.10428666666666597,1.298,1.193713333333334,CC(=O)CCCCBr
1689,0.024456585365852934,1.062,1.0375434146341471,c1ccc(CN2CCOCC2)cc1
1690,0.03356000000000081,0.9279999999999999,0.9615600000000007,Cc1ccc2c(c1)CC(C)CC2
1691,0.07194615384615344,1.4709999999999999,1.3990538461538464,ClCC(Cl)(Cl)CCl
1692,0.06694615384615354,1.466,1.3990538461538464,CC(Cl)(Cl)C(Cl)Cl
1693,0.06237826086956433,0.742,0.6796217391304357,CCCCCCCC(C)CC
1694,0.018580999999999293,0.812,0.7934190000000008,CC(C)CCCC(C)(C)O
1695,0.05640888888888873,1.24,1.1835911111111113,Cn1nnc2ccccc21
1696,0.027671034482758095,0.74,0.7676710344827581,CCCCNCC
1697,0.007391304347825645,0.902,0.9093913043478257,CC=C(C)CCl
1698,0.06863692307692248,0.985,1.0536369230769225,CCCC=CC(=O)O
1699,0.003135652173912651,0.927,0.9301356521739127,CCC(O)CN
1700,0.021839999999999637,1.006,1.0278399999999996,COCc1ccco1
1701,0.06552666666666718,0.92,0.8544733333333329,CC(=O)C(=O)CC(C)C
1702,0.03954062499999944,1.2570000000000001,1.2174593750000007,CC1CCCC(Br)C1
1703,0.025218095238094818,0.741,0.7662180952380948,CCC(C)N
1704,0.49433913043478306,1.56,1.065660869565217,CCOCC(=O)Cl
1705,0.11789275362318996,0.812,0.6941072463768101,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
1706,0.00568000000000024,0.997,0.9913199999999998,Cc1ccnc(C)n1
1707,0.04516209302325758,0.855,0.8098379069767424,CCCCCCCCCCCCCCCCCc1ccccc1
1708,0.025488000000000732,0.96,0.9854880000000007,CCCCCc1ccc(O)cc1
1709,0.025738181818182326,1.19,1.2157381818181823,O=[N+]([O-])c1ccccc1CCO
1710,0.08579393939393853,0.772,0.6862060606060615,CC(C)CC(C)(C)CC(C)(C)CC(C)(C)C
1711,0.04639629629629671,0.887,0.8406037037037033,CC(CO)N(C)C
1712,0.010373571428570871,1.112,1.1016264285714292,COc1cccc(S)c1
1713,0.002328965517241932,0.77,0.7676710344827581,CC(C)(C)CCN
1714,0.026638749999999378,0.963,0.9363612500000006,CCc1nccnc1CC
1715,0.0322600000000004,1.074,1.0417399999999997,C1CSCCO1
1716,0.023611034482758475,1.062,1.0856110344827585,Cc1cccc2[nH]ccc12
1717,0.015650000000000608,0.7170000000000001,0.7013499999999995,C=CCC(C)C(C)C
1718,0.023054193548387447,1.0390000000000001,1.0620541935483876,COc1cc(N)ccc1C
1719,0.03139999999999965,1.0070000000000001,0.9756000000000005,O=C1CC2CCCCC2C1
1720,0.012771538461538001,0.8009999999999999,0.8137715384615379,CC1=CCCC1C
1721,0.013430000000000608,0.955,0.9415699999999994,C1=CCC2CC2C1
1722,0.04415999999999953,0.841,0.7968400000000004,CN(C)CC1CCCCC1
1723,0.032419310344828034,1.28,1.312419310344828,COc1cc(Cl)ccc1O
1724,0.04595263157894791,0.721,0.6750473684210521,CCCC(CC)C(C)C
1725,0.1578250000000011,0.894,1.0518250000000011,C(CC1CCNCC1)CC1CCNCC1
1726,0.05581714285714301,1.077,1.132817142857143,Cc1cccc2ccoc12
1727,0.035292903225805805,0.872,0.9072929032258058,CC(C)CNCCO
1728,0.04372500000000046,0.77,0.7262749999999996,CC(C)OC(C)(C)C
1729,0.030422222222222572,1.237,1.2674222222222227,OCc1ccccc1Cl
1730,0.05901428571428502,0.889,0.829985714285715,C=C[Si](OC(C)C)(OC(C)C)OC(C)C
1731,0.029728571428571993,1.1640000000000001,1.1937285714285721,C[Si](C)(C)CBr
1732,0.06294615384615354,1.462,1.3990538461538464,ClCC(Cl)C(Cl)Cl
1733,0.023143888888889297,0.8190000000000001,0.7958561111111108,CCC(C)CC(O)CC
1734,0.09097333333333268,1.3969999999999998,1.3060266666666671,ClCC(Cl)(CCl)CCl
1735,0.0024849999999995154,0.769,0.7714849999999995,CCC1CCCC(C)C1
1736,0.06335789473684161,0.812,0.7486421052631584,CCC(C)C(=O)C(C)CC
1737,0.026982608695651944,1.3090000000000002,1.2820173913043482,ClCCC(Cl)Cl
1738,0.0915461538461535,1.86,1.7684538461538466,CC(C)(Br)C(=O)Br
1739,0.047337499999999255,0.9470000000000001,0.8996625000000008,C=C(C)C1CCC(C)C(OC(C)=O)C1
1740,0.023143783783783123,1.056,1.032856216216217,Cc1ccc2[nH]c(C)c(C)c2c1
1741,0.09162789473684119,0.973,0.8813721052631588,CC(C)C1CC=C(C=O)CC1
1742,0.023143888888889297,0.8190000000000001,0.7958561111111108,CCCC(O)CC(C)C
1743,0.11173684210526336,1.6769999999999998,1.5652631578947365,C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
1744,0.04652926829268411,0.976,1.022529268292684,CCC(O)CNCC(O)CC
1745,0.028671034482757984,0.7390000000000001,0.7676710344827581,CCCNC(C)C
1746,0.05351500000000187,0.825,0.7714849999999981,CCCCCCCCCCCCCCCCCCCC1CCCCC1
1747,0.02000705882352971,1.153,1.1730070588235297,COC(=O)c1cc(C)ccc1O
1748,0.035040000000000626,1.315,1.3500400000000006,C=C(Br)CC
1749,0.04798826086956465,1.044,0.9960117391304354,CCCC(=O)OCCOc1ccccc1
1750,0.009218333333333995,1.093,1.102218333333334,CC1SC(C)SC(C)S1
1751,0.031109444444443968,1.431,1.399890555555556,CCOC(=O)c1cccc(Br)c1
1752,0.10478604651162715,1.001,0.8962139534883727,CCCCC(CC)COC(=O)Cl
1753,0.055526666666665836,1.057,1.001473333333334,CC1=CC(=O)C2(C(C)C)CC12
1754,0.1357162500000002,1.484,1.3482837499999998,O=C1C=CC(=O)O1
1755,0.06869222222222127,0.95,0.8813077777777787,CC(C)C(=O)OCC(C)(C)C(O)C(C)C
1756,0.09254285714285637,0.856,0.7634571428571436,CCCCCCC(C)(C)S
1757,0.040441142857141954,0.8320000000000001,0.872441142857142,CNCC1CCCCC1
1758,0.04842499999999972,1.489,1.5374249999999998,FC(F)OC(Cl)C(F)(F)F
1759,0.019455000000000222,1.002,1.0214550000000002,Cc1cc(C)cc(CO)c1
1760,0.07576206896551718,1.97,2.045762068965517,ClC1=C(Cl)C2(Cl)C3C4OC4(Cl)C(Cl)C3C1(Cl)C2(Cl)Cl
1761,0.06891404255319267,0.983,0.9140859574468073,CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C
1762,0.16568648648648665,1.276,1.4416864864864867,C[Si](C)(C)OS(=O)(=O)C(F)(F)F
1763,0.01038187500000054,0.878,0.8676181249999995,CC1CC(=O)C(C)(C)C1
1764,0.04842617021276763,0.855,0.8065738297872324,CCCCCCCCCCCCCCCCCCCc1ccccc1
1765,0.055719999999999104,0.937,0.881280000000001,CCCOCC(C)OCC(C)O
1766,0.024023783783784558,0.9440000000000001,0.9680237837837846,CC(C)Cc1ccc(N)cc1
1767,0.02602378378378456,0.9420000000000001,0.9680237837837846,CCC(C)c1ccc(N)cc1
1768,0.0628023255813962,0.997,1.0598023255813962,c1ccc(CC2CCNCC2)cc1
1769,0.0728111111111105,0.8740000000000001,0.8011888888888896,CC(C)CC(=O)OC(C)C
1770,0.04591533333333264,1.359,1.3130846666666673,BrCC1CCCCO1
1771,0.043649999999998856,1.23,1.2736499999999988,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl
1772,0.04079549999999932,1.043,1.0022045000000006,CCCCC(=O)OCc1ccco1
1773,0.05540428571428668,0.912,0.9674042857142867,CC1(C)CC(N)CC(C)(C)N1
1774,0.07163692307692249,0.982,1.0536369230769225,CC=CC(C)C(=O)O
1775,0.020746666666667246,0.782,0.7612533333333328,C=COCCC(C)C
1776,0.0061666666666662096,1.416,1.4098333333333337,COc1c(Cl)ccc(Cl)c1Cl
1777,0.013485000000000413,0.758,0.7714850000000004,CC1CC(C)CC(C)(C)C1
1778,0.06850666666666605,1.169,1.100493333333334,CCC(C)CCBr
1779,0.0818554838709673,1.615,1.5331445161290327,Cc1cc(Br)cc([N+](=O)[O-])c1
1780,0.02270068965517147,0.885,0.8622993103448285,CC(C)(C1CCCCC1)C1CCCCC1
1781,0.09619762711864288,1.28,1.376197627118643,CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1
1782,0.04036800000000029,1.005,0.9646319999999996,CCC(C)C(=O)Cl
1783,0.24986799999999842,1.32,1.5698679999999985,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
1784,0.11211477272727133,1.26,1.3721147727272713,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C
1785,0.0223182608695649,1.234,1.211681739130435,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
1786,0.06100363636363482,1.56,1.6210036363636349,COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12
1787,0.11886784313725296,0.97,1.088867843137253,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C
1788,0.051196734693877755,1.33,1.2788032653061223,O=P1(N(CCCl)CCCl)NCCCO1
1789,0.22290780487804684,1.28,1.5029078048780469,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
1790,0.22191249999999818,1.31,1.5319124999999982,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
1791,0.04159368421052556,1.4509999999999998,1.4925936842105254,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
1792,0.1384460000000005,1.517,1.6554460000000004,O=C(O)c1c(Cl)cccc1Cl
1793,0.16966923076923113,1.286,1.4556692307692312,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
1794,0.04183424242424083,1.173,1.2148342424242409,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
1795,0.10423791666666671,1.5030000000000001,1.3987620833333334,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
1796,0.4152430769230766,1.82,1.4047569230769235,S=c1[nH]cnc2nc[nH]c12
1797,0.1384460000000005,1.517,1.6554460000000004,O=C(O)c1cccc(Cl)c1Cl
1798,0.15604258064516063,1.047,1.2030425806451606,CNCCCN1c2ccccc2CCc2ccccc21
1799,0.03364399999999845,1.0759999999999998,1.1096439999999983,CN(C)CCC=C1c2ccccc2CCc2ccccc21
1800,0.06366515151514962,1.041,1.1046651515151495,CN(C)CCCN1c2ccccc2CCc2ccccc21
1801,0.06349199999999877,1.212,1.2754919999999987,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
1802,0.20172000000000456,1.32,1.5217200000000046,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC
1803,0.18270240384615688,1.27,1.452702403846157,CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O
1804,0.2037327868852441,1.18,1.383732786885244,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
1805,0.02768647058823559,1.35,1.3776864705882357,CC(=O)Oc1ccccc1C(=O)O
1806,0.1374460000000004,1.518,1.6554460000000004,O=C(O)c1cc(Cl)ccc1Cl
1807,0.30283749999999965,1.954,1.6511625000000003,O=C1OC(C(O)CO)C(O)=C1O
1808,0.1384460000000005,1.517,1.6554460000000004,O=C(O)c1ccc(Cl)cc1Cl
1809,0.020386666666667663,1.581,1.6013866666666676,OCC1OC(O)C(O)C(O)C1O
1810,0.024633846153847783,1.0659999999999998,1.041366153846152,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
1811,0.0331010909090903,1.06,1.0268989090909098,CCN(CC)CCNC(=O)c1ccc(N)cc1
1812,0.04812838709677303,1.203,1.251128387096773,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1
1813,0.060610000000000275,1.242,1.1813899999999997,c1ccc2[nH]cnc2c1
1814,0.2554199999999993,1.617,1.3615800000000007,C1CN1c1nc(N2CC2)nc(N2CC2)n1
1815,0.167278095238095,1.53,1.362721904761905,O=c1[nH]cc(F)c(=O)[nH]1
1816,0.17814400000000008,1.651,1.472856,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
1817,0.09011384615384399,1.31,1.400113846153844,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
1818,0.1384460000000005,1.517,1.6554460000000004,O=C(O)c1cc(Cl)cc(Cl)c1
1819,0.126284615384616,1.2830000000000001,1.4092846153846161,CNCC(O)c1ccc(O)c(O)c1
1820,0.1384460000000005,1.517,1.6554460000000004,O=C(O)c1ccc(Cl)c(Cl)c1
1821,0.13846647058823458,1.24,1.1015335294117654,CCCc1cc(=O)[nH]c(=S)[nH]1
1822,0.056538461538459206,1.19,1.2465384615384592,[CH3:0][N:0]1[CH:0]2[CH2:0][CH2:0][CH:0]1[CH2:0][CH:0]([O:0][C:0](=[O:0])[CH:0]([CH2:0][OH:0])[c:0]1[cH:0][cH:0][cH:0][cH:0][cH:0]1)[CH2:0]2
1823,0.03734545454545468,0.946,0.9833454545454546,CC(N)Cc1ccccc1
1824,0.08765884615384589,1.178,1.090341153846154,CN(C)CCOC(=O)COc1ccc(Cl)cc1
1825,0.11441764705882496,0.9,0.7855823529411751,CC(C)=CCCC(C)=CCCC(C)=CCCC(=O)OCC=C(C)CCC=C(C)C
1826,0.10716842105263191,1.045,0.937831578947368,CCOC(N)=O
1827,0.08313571428571476,0.813,0.7298642857142852,CN(C)CN(C)C
1828,0.11842282608695531,1.24,1.3584228260869553,CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12
1829,0.20530947368420982,1.5,1.2946905263157902,S=P(N1CC1)(N1CC1)N1CC1
1830,0.631730000000001,2.32,1.6882699999999988,C1CN1P1(N2CC2)=NP(N2CC2)(N2CC2)=NP(N2CC2)(N2CC2)=N1
1831,0.2403288888888886,2.0180000000000002,1.7776711111111116,O=[N+]([O-])C(Br)(CO)CO
1832,0.04005241379310287,1.207,1.247052413793103,NC1(C(=O)O)CCCC1
1833,0.008897692307693328,1.058,1.0491023076923067,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
1834,0.09551507692307792,1.18,1.084484923076922,CCOP(=S)(OCC)Oc1cc(C)c(SC)c(C)c1
1835,0.047480645161291246,1.204,1.2514806451612912,CC(C)(S)C(N)C(=O)O
1836,0.046480645161291134,1.205,1.2514806451612912,CC(C)(S)C(N)C(=O)O
1837,0.3140964999999998,1.73,1.4159035000000002,COP(=O)(OC)C(O)C(Cl)(Cl)Cl
1838,0.1390414285714261,1.08,1.2190414285714262,C#CC1(O)CCC2C3CCC4=CCCCC4C3CCC21C
1839,0.127803636363635,1.239,1.366803636363635,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
1840,0.17049846153845993,1.3,1.47049846153846,CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO
1841,0.1442516129032243,1.1640000000000001,1.3082516129032244,CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O
1842,0.050426666666665954,1.3719999999999999,1.4224266666666658,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
1843,0.18874434782608573,1.26,1.4487443478260857,CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C
1844,0.13734864864864615,1.105,1.2423486486486461,CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O
1845,0.11613285714285437,1.12,1.2361328571428545,CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O
1846,0.20776206896551552,1.232,1.4397620689655155,c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12
1847,0.251498529411764,1.327,1.578498529411764,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
1848,0.11819756097561007,1.325,1.44319756097561,ONc1ccc2c(c1)Cc1ccccc1-2
1849,0.04528000000000043,1.3219999999999998,1.3672800000000003,CC(=O)N(O)c1ccc2c(c1)Cc1ccccc1-2
1850,0.04412222222222062,1.111,1.1551222222222206,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
1851,0.0073515789473677096,1.032,1.0246484210526323,CN1CCCC1c1cccnc1
1852,0.09577857142857171,1.3630000000000002,1.458778571428572,NC(Cc1c[nH]c2ccccc12)C(=O)O
1853,0.05415675675675713,1.496,1.5501567567567571,O=C(O)Cc1c[nH]c2ccc(O)cc12
1854,0.011395000000000488,1.12,1.1313950000000006,CC(C)(C(=O)c1cccnc1)c1cccnc1
1855,0.1846732673267344,2.148,1.9633267326732657,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I
1856,0.06527181818181793,1.6380000000000001,1.5727281818181822,Cc1ncc(COP(=O)(O)O)c(C=O)c1O
1857,0.5092380952380946,1.588,2.0972380952380947,Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
1858,0.13751773584905735,1.074,1.2115177358490574,CC(C)NCC(O)c1ccc2ccccc2c1
1859,0.024959999999999427,1.244,1.2190400000000006,NNC(=O)c1ccncc1
1860,0.24039333333333435,1.6909999999999998,1.4506066666666655,O=C(CCBr)N1CCN(C(=O)CCBr)CC1
1861,0.09885833333333371,0.95,0.8511416666666662,CCN(CC)N=O
1862,0.05397680000000049,1.12,1.0660231999999996,NC(=O)c1ccccc1
1863,0.0986895652173907,1.2930000000000001,1.3916895652173908,O=C(O)c1ccncc1
1864,0.09464716981132204,1.25,1.155352830188678,COP(=S)(OC)Oc1ccc(SC)c(C)c1
1865,0.3939694117647048,1.39,1.7839694117647047,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
1866,0.37337142857142847,1.671,1.2976285714285716,O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
1867,0.09876719999999883,1.13,1.031232800000001,N=C(N)NCCN1CCCCCCC1
1868,0.10980526315789396,1.079,0.969194736842106,CC(C)OP(=O)(F)OC(C)C
1869,0.1492539130434789,1.35,1.499253913043479,CS(=O)(=O)OCCCCOS(C)(=O)=O
1870,0.031647999999999676,1.6059999999999999,1.5743520000000002,Nc1nc(Cl)cc(Cl)n1
1871,0.40318347826086987,1.84,1.4368165217391302,Nc1nc(O)cc(=O)[nH]1
1872,0.06279942857142817,0.912,0.9747994285714282,NCCCNCCCN
1873,0.012144444444444735,1.6969999999999998,1.7091444444444446,ClC(Cl)(Cl)Cl
1874,0.13936481481481566,1.3259999999999998,1.1866351851851842,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1
1875,0.047161333333332944,1.254,1.301161333333333,NCC(=O)O
1876,0.16506379310344732,1.2229999999999999,1.3880637931034472,Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
1877,0.14171500000000048,1.19,1.3317150000000004,c1ccc2cc3c(ccc4ccccc43)cc2c1
1878,0.07770823529411741,1.42,1.3422917647058825,O=[N+]([O-])c1cc[n+]([O-])c2ccccc12
1879,0.060832727272727816,1.38,1.319167272727272,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
1880,0.046744285714287015,1.547,1.500255714285713,O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
1881,0.05440133333333241,1.321,1.2665986666666675,NC(=O)CCC(N)C(=O)O
1882,0.07891764705882442,1.125,1.2039176470588244,NCCCCC(N)C(=O)O
1883,0.1337684210526312,0.91,1.0437684210526312,C=CCN=C=S
1884,0.012047058823530188,0.893,0.9050470588235302,CCCCCCCCCCCCCCCC(=O)O
1885,0.01037052631578772,0.888,0.8983705263157877,CCCCCCCCCCCCCCCCCC(=O)O
1886,0.3190666666666666,1.32,1.0009333333333335,NC(N)=O
1887,0.0026249999999997664,0.8290000000000001,0.8263750000000003,CN(C)N
1888,0.057766896551723734,1.4040000000000001,1.3462331034482764,CC(C)(O)C(Cl)(Cl)Cl
1889,0.1592008333333319,1.42,1.5792008333333318,O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46
1890,0.1504363934426205,1.44,1.5904363934426204,CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
1891,0.1041329166666658,1.27,1.1658670833333342,CC1CN1P(=O)(N1CC1C)N1CC1C
1892,0.0548196000000003,1.2570000000000001,1.3118196000000004,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
1893,0.013576842105262443,1.055,1.0414231578947375,CCOC(=O)C1(c2ccccc2)CCN(C)CC1
1894,0.07338559999999938,1.069,0.9956144000000006,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
1895,0.007631475409834554,1.166,1.1736314754098345,CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C
1896,0.2435117647058802,1.77,2.0135117647058802,OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O
1897,0.22961249999999933,1.139,0.9093875000000007,CCCC(C)(COC(N)=O)COC(N)=O
1898,0.021400000000000752,1.036,1.0145999999999993,CC(O)CO
1899,0.29973956043955985,1.7,1.9997395604395598,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
1900,0.1848705882352919,1.21,1.3948705882352919,C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C
1901,0.23000847457626938,1.2209999999999999,1.4510084745762692,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
1902,0.0940000000000003,1.62,1.7140000000000004,N=C(N)NS(=O)(=O)c1ccc(N)cc1
1903,0.25740444444444277,1.392,1.6494044444444427,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
1904,0.010804761904762428,1.07,1.0591952380952376,CC(=O)C(C)=NO
1905,0.08695379310344808,1.75,1.836953793103448,ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl
1906,0.07856999999999759,1.08,1.1585699999999977,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
1907,0.07632439024390036,1.1,1.1763243902439005,CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
1908,0.1492470588235273,0.988,1.1372470588235273,CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
1909,0.7093210084033574,1.98,1.2706789915966425,CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O
1910,0.12684124999999935,1.39,1.5168412499999993,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
1911,0.22351157894736762,1.45,1.2264884210526323,Cn1c(=O)c2c(ncn2C)n(C)c1=O
1912,0.08153411764705809,1.17,1.0884658823529418,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
1913,0.12618108108107862,1.1,1.2261810810810787,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O
1914,0.1438710526315763,1.058,1.2018710526315763,CC1CC2(C)C(CCC3C4CCC(O)C4(C)CCC32)CC1=O
1915,0.14712206896551594,1.3,1.447122068965516,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
1916,0.009590588235294017,1.225,1.215409411764706,CC1=CC(=O)c2ccccc2C1=O
1917,0.12539538461538302,1.217,1.342395384615383,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
1918,0.1897821428571418,1.253,1.4427821428571417,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
1919,0.10956777777777638,1.35,1.4595677777777765,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
1920,0.2983666666666682,2.08,1.7816333333333318,Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
1921,0.3683344000000013,2.085,1.7166655999999987,O=c1nc[nH]c2c1ncn2C1OC(CO)C(O)C1O
1922,0.11818714285714327,1.072,1.1901871428571433,C(=C(c1ccccc1)c1ccccc1)c1ccccc1
1923,0.0818402816901398,1.161,1.2428402816901398,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
1924,0.10116960000000041,1.2670000000000001,1.3681696000000005,O=C(O)CCCCC1SCC2NC(=O)NC21
1925,0.0301975000000001,1.709,1.7391975000000002,Oc1c(Cl)cc(Cl)c(Cl)c1Cl
1926,0.664147916666666,1.693,2.357147916666666,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
1927,0.2744008695652167,2.04,2.3144008695652167,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
1928,0.004507999999998513,0.941,0.9455079999999985,CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
1929,0.205434594594595,1.569,1.774434594594595,O=C(O)c1cc(O)c2cccc(O)c2n1
1930,0.3849923529411776,1.62,1.2350076470588225,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O
1931,0.06987874999999832,0.93,0.9998787499999984,Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
1932,0.42638477272727204,1.536,1.962384772727272,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
1933,0.11477346938775446,1.18,1.0652265306122455,CCOc1cc(NC(C)=O)ccc1C(=O)OC
1934,0.11358333333333515,1.905,1.7914166666666649,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br
1935,0.07970749999999938,1.06,0.9802925000000007,CCN(CC)C(=O)c1cccnc1
1936,0.013332413793103681,1.188,1.2013324137931036,O=c1ccc2ccccc2[nH]1
1937,0.018878048780487378,1.3019999999999998,1.2831219512195124,Cc1cc(C)nc(-c2ccc([N+](=O)[O-])o2)n1
1938,0.3325110714285704,1.4909999999999999,1.8235110714285703,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
1939,0.10635783783783825,1.159,1.2653578378378383,CNCC(O)c1cccc(O)c1
1940,0.026711111111110464,1.077,1.0502888888888895,CCN(CC)CCOC(=O)c1ccc(N)cc1
1941,0.032423500000000605,1.1520000000000001,1.1844235000000007,Cc1ccccc1OCC(O)CO
1942,0.025828799999999985,1.3230000000000002,1.2971712000000002,O=c1[nH]c2ccccc2o1
1943,0.03942222222222269,1.228,1.2674222222222227,Cc1cc(O)ccc1Cl
1944,0.024064615384614463,1.2009999999999998,1.1769353846153854,CC(=O)NC(C(=O)O)C(C)(C)S
1945,0.07328297872340483,1.206,1.2792829787234048,Cc1cc(C(=O)NNCc2ccccc2)no1
1946,0.015381111111110846,1.744,1.7286188888888891,CC(=O)Nc1nnc(S(N)(=O)=O)s1
1947,0.0986895652173907,1.2930000000000001,1.3916895652173908,O=C(O)c1cccnc1
1948,0.4179305882352937,1.7,1.2820694117647062,NC(=O)NN=Cc1ccc([N+](=O)[O-])o1
1949,0.25556666666666716,1.32,1.064433333333333,O=NN1CCOCC1
1950,0.1499692307692313,1.4680000000000002,1.6179692307692315,NC(Cc1ccc(O)c(O)c1)C(=O)O
1951,0.002847272727271255,1.102,1.1048472727272713,CC(COc1ccccc1)N(CCCl)Cc1ccccc1
1952,0.31271142857142653,1.5659999999999998,1.8787114285714264,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
1953,0.13079658536585415,1.12,1.2507965853658543,Nc1ccc(N=Nc2ccccc2)cc1
1954,0.08348571428571483,1.02,1.1034857142857148,CN(C)c1ccc(N=Nc2ccccc2)cc1
1955,0.027145714285713662,1.02,1.0471457142857137,OCCc1ccccc1
1956,0.005369999999999653,1.069,1.0743699999999996,OCCS
1957,0.007229999999999404,0.7340000000000001,0.7412299999999995,CCOCC
1958,0.05817741935483833,1.042,1.1001774193548384,NCCCCCC(=O)O
1959,0.032839999999998315,0.902,0.9348399999999983,CCCCCC=CCC=CCCCCCCCC(=O)O
1960,0.06146000000000029,0.86,0.9214600000000003,CNN
1961,0.03826153846153835,0.9470000000000001,0.9087384615384617,CC(N)=O
1962,0.21227142857142822,1.304,1.0917285714285718,CNC(=O)CSP(=S)(OC)OC
1963,0.27517272727272624,1.6440000000000001,1.9191727272727264,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
1964,0.13827000000000012,1.28,1.14173,Cn1cc[nH]c1=S
1965,0.026619999999999422,1.156,1.1293800000000005,Cc1cc(=O)n(-c2ccccc2)n1C
1966,0.1963155555555538,1.429,1.6253155555555538,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
1967,0.061181388888887245,1.125,1.1861813888888872,COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2
1968,0.1022513513513501,1.44,1.54225135135135,COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
1969,0.35623037037036887,1.472,1.8282303703703688,NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
1970,0.2163529411764713,1.203,1.4193529411764714,Cc1cccc(Nc2ccccc2C(=O)O)c1C
1971,0.030433793103448625,1.4809999999999999,1.5114337931034485,Nc1nc2cc(Cl)ccc2o1
1972,0.12322999999999995,1.138,1.2612299999999999,Nc1nc[nH]n1
1973,0.030317241379310467,1.4680000000000002,1.4983172413793107,O=C(O)c1ccc([N+](=O)[O-])cc1
1974,0.08802102564102499,1.099,1.010978974358975,CCOc1ccc(NC(C)=O)cc1
1975,0.059293333333334086,1.218,1.277293333333334,O=C(O)CCCCC1CCSS1
1976,0.04263142857142799,1.0217,1.064331428571428,Nc1ccccc1
1977,0.031994666666666394,1.07,1.1019946666666665,CC(N)=S
1978,0.17227999999999977,1.435,1.2627200000000003,COP(=O)(OC)OC=C(Cl)Cl
1979,0.0050975609756094276,1.183,1.1779024390243906,CNC(=O)Oc1cccc2ccccc12
1980,0.15283617647058612,1.76,1.9128361764705861,O=CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
1981,0.045480645161291244,1.206,1.2514806451612912,CSCCC(N)C(=O)O
1982,0.18745937500000087,1.4269999999999998,1.6144593750000007,Nc1ccc(S(N)(=O)=O)cc1
1983,0.08347599999999944,1.0590000000000002,0.9755240000000007,COC(=O)C1=CCCN(C)C1
1984,0.12053600000000064,1.2009999999999998,1.3215360000000005,NC(Cc1ccccc1)C(=O)O
1985,0.04089379310344754,0.9620000000000001,1.0028937931034476,NCCc1ccccc1
1986,0.06459833333333365,0.78,0.8445983333333337,CCO
1987,0.22675,1.1540000000000001,1.3807500000000001,O=CO
1988,0.13204000000000016,1.069,1.20104,CC(=O)O
1989,0.06699555555555503,1.286,1.219004444444445,NC(=O)c1ccccc1O
1990,0.125999166666666,1.197,1.322999166666666,O=C(O)c1ccccc1
1991,0.08903199999999978,1.3219999999999998,1.232968,O=c1cc[nH]c(=O)[nH]1
1992,0.04453076923076971,0.815,0.7704692307692302,CCCCCC=O
1993,0.021607999999999405,1.3,1.3216079999999994,COS(C)(=O)=O
1994,0.17714399999999975,1.65,1.4728560000000002,O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]
1995,0.05151666666666688,1.25,1.3015166666666669,c1cnc2c(c1)ccc1cccnc12
1996,0.2075062222222217,1.44,1.2324937777777782,O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1
1997,0.0213800000000004,1.15,1.1713800000000003,O=Cc1cccc2ccccc12
1998,0.025135238095236323,1.136,1.1611352380952362,CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1
1999,0.03462235294117666,1.389,1.4236223529411767,O=c1ccc2cc3ccoc3cc2o1
2000,0.381046,1.81,1.428954,O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1
2001,0.27439999999999953,1.66,1.3856000000000004,O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1
2002,0.028890000000000526,1.29,1.2611099999999995,O=Cc1ccc(CO)o1
2003,0.06567000000000045,1.0270000000000001,0.9613299999999997,Cc1cc(C)[nH]n1
2004,0.17413000000000012,1.455,1.28087,O=C1CC(=O)NC(=O)N1
2005,0.1281549999999999,0.753,0.8811549999999999,CO
2006,0.0871400000000001,0.8540000000000001,0.9411400000000002,CON
2007,0.03532000000000046,0.7909999999999999,0.8263200000000004,CC(C)O
2008,0.11170666666666662,1.48,1.5917066666666666,ClC(Cl)Cl
2009,0.024630000000000374,1.099,1.0743699999999996,CS(C)=O
2010,0.1299999999999999,1.821,1.691,ClC(Cl)(Cl)C(Cl)(Cl)Cl
2011,0.2766804255319133,1.36,1.6366804255319134,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
2012,0.11701439999999796,0.96,1.077014399999998,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C
2013,0.07078499999999943,1.311,1.3817849999999994,O=C(O)CS
2014,0.024058823529412243,0.884,0.8599411764705878,CN(C)C=O
2015,0.12896857142856932,1.15,1.2789685714285692,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C
2016,0.0008633333333312176,0.9540000000000001,0.9548633333333313,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO
2017,0.06381000000000014,1.6280000000000001,1.56419,ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1
2018,0.052884000000000375,1.278,1.2251159999999996,NC1CONC1=O
2019,0.12103076923076728,1.15,1.2710307692307672,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
2020,0.15908884615384733,1.9,1.7409111538461526,Nc1ncnc2c1ccn2C1OC(CO)C(O)C1O
2021,0.1704614492753611,1.45,1.620461449275361,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O
2022,0.061919999999998865,1.5959999999999999,1.534080000000001,OCC(O)C(O)C(O)C(O)CO
2023,0.047467692307692655,1.44,1.4874676923076926,O=C(O)c1ccccc1O
2024,0.29478130434782535,1.63,1.3352186956521745,CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C21
2025,0.1216847457627106,1.4409999999999998,1.5626847457627104,NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
2026,0.07891764705882442,1.125,1.2039176470588244,NCCCCC(N)C(=O)O
2027,0.021581935483870662,1.423,1.4014180645161294,NC(Cc1cnc[nH]1)C(=O)O
2028,0.026320000000000343,0.8,0.8263200000000004,CCCO
2029,0.010352999999999501,0.805,0.8153529999999996,CCCCO
2030,0.00295833333333384,0.8109999999999999,0.8080416666666661,CCCCCO
2031,0.08172666666666628,0.873,0.9547266666666663,c1ccccc1
2032,0.0666631578947372,1.3376,1.404263157894737,CC(Cl)(Cl)Cl
2033,0.07254399999999861,1.13,1.2025439999999985,CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C
2034,0.7157965116279139,1.33,2.045796511627914,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O
2035,0.08322666666666767,1.4,1.3167733333333322,COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
2036,0.09150500000000061,1.16,1.2515050000000005,Cc1ccccc1-n1c(C)nc2ccccc2c1=O
2037,0.09782272727272767,1.54,1.6378227272727277,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
2038,0.035239999999998606,1.117,1.1522399999999986,CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1
2039,0.1318416666666642,1.12,1.2518416666666643,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O
2040,0.13369185185185217,1.374,1.5076918518518523,O=C(O)c1ccc(Cl)cc1
2041,0.19467857142857148,1.2,1.3946785714285714,c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1
2042,0.11315230769230877,0.987,1.1001523076923088,CCC(CO)NCCNC(CC)CO
2043,0.2999333333333333,0.568,0.8679333333333332,C#C
2044,0.22695555555555558,0.895,1.1219555555555556,CCl
2045,0.007975999999999761,2.279,2.271024,CI
2046,0.049357142857142655,2.434,2.483357142857143,BrCBr
2047,0.09865714285714211,1.4580000000000002,1.5566571428571423,CCBr
2048,0.13252307692307697,1.858,1.990523076923077,ClCBr
2049,0.1533000000000002,0.648,0.8013000000000002,C#CC
2050,0.12658888888888908,0.7857,0.912288888888889,CC#N
2051,0.16354999999999986,1.252,1.4155499999999999,ClCCl
2052,0.1320888888888887,1.133,1.0009111111111113,NC=O
2053,0.018514999999999726,0.79,0.7714850000000003,C1CC1
2054,0.08087777777777783,2.889,2.808122222222222,BrC(Br)Br
2055,0.02458888888888855,1.3419999999999999,1.3665888888888884,CC(C)Br
2056,0.06786249999999994,1.98,2.0478625,ClC(Cl)Br
2057,1.4181777777777775,2.064,0.6458222222222225,CC(C)C
2058,0.04597882352941207,0.7190000000000001,0.7649788235294122,CC(C)N
2059,0.026266666666666216,0.82,0.8462666666666662,CC(C)S
2060,0.06899999999999973,1.168,1.2369999999999997,CC(Cl)Cl
2061,0.17191428571428546,1.213,1.3849142857142855,C=C(Cl)Cl
2062,0.10366153846153825,1.104,1.2076615384615383,CC(=O)Cl
2063,0.3306800000000001,0.95,1.28068,C=C(F)F
2064,0.9199137254901966,4.008,3.0880862745098034,IC(I)I
2065,0.17316666666666647,1.105,1.2781666666666665,C[SiH](Cl)Cl
2066,0.00868571428571463,0.904,0.9126857142857147,CC1CO1
2067,0.32568750000000035,2.2969999999999997,2.6226875,FC(F)(Br)Br
2068,0.0750947368421051,2.012,2.087094736842105,ClC(Cl)(Cl)Br
2069,0.08073874999999986,1.4809999999999999,1.5617387499999997,CS(=O)(=O)O
2070,0.08721666666666605,0.648,0.7352166666666661,C[Si](C)(C)C
2071,0.08873043478260823,0.856,0.9447304347826082,C[Si](C)(C)Cl
2072,0.11329090909090889,1.06,1.173290909090909,C[Si](C)(Cl)Cl
2073,0.12361904761904796,1.3,1.423619047619048,C[Si](Cl)(Cl)Cl
2074,0.27406083333333386,2.866,2.5919391666666662,OCC(Br)(Br)Br
2075,0.014419999999999877,2.224,2.23842,FC(F)(Br)CBr
2076,0.009958333333333846,0.818,0.8080416666666661,CC(C)(C)CO
2077,0.00295833333333384,0.8109999999999999,0.8080416666666661,CCC(C)(C)O
2078,0.03935263157894742,1.5121,1.5514526315789474,O=CC(Cl)(Cl)Cl
2079,0.14223866666666685,1.325,1.4672386666666668,OCC(F)(F)F
2080,0.12826956521739175,1.276,1.4042695652173918,C=C[Si](Cl)(Cl)Cl
2081,0.488666666666667,3.319,2.830333333333333,BrC(Br)C(Br)(Br)Br
2082,0.13060000000000072,3.0980000000000003,2.9673999999999996,O=C(O)C(Br)(Br)Br
2083,0.031530769230769806,0.802,0.7704692307692302,CC(=O)C(C)(C)C
2084,0.056329999999999436,0.965,1.0213299999999994,CC(C)(C)C(=O)O
2085,0.15826181818181828,1.4014,1.5596618181818183,CC(Cl)(Cl)C(=O)O
2086,0.0909727272727272,1.744,1.6530272727272728,O=C(Cl)C(Cl)(Cl)Cl
2087,0.23748000000000036,1.6298,1.8672800000000003,O=C(O)C(Cl)(Cl)Cl
2088,0.36202823529411754,1.48,1.8420282352941175,O=C(O)C(F)(F)Cl
2089,0.2893520000000003,1.535,1.8243520000000002,O=C(O)C(F)(F)F
2090,0.01324999999999954,1.6569999999999998,1.6437500000000003,O=[N+]([O-])C(Cl)(Cl)Cl
2091,0.017592000000000607,0.963,0.9454079999999994,CC(C)(O)C(C)(C)O
2092,0.027416666666666645,1.726,1.6985833333333333,FC(F)(Cl)C(Cl)(Cl)Cl
2093,0.12840909090909114,1.575,1.703409090909091,FC(F)(Cl)C(F)(Cl)Cl
2094,0.25850924731182645,1.33,1.5885092473118265,CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
2095,0.04423999999999939,1.365,1.3207600000000006,CC12CCC(C(Br)C1=O)C2(C)C
2096,0.014592000000000716,0.96,0.9454079999999992,CC(O)C(C)(C)CO
2097,0.01838399999999929,1.4709999999999999,1.4526160000000006,OCC(F)(F)C(F)F
2098,0.1232901587301567,1.5030000000000001,1.6262901587301568,CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5
2099,0.003549999999999165,0.985,0.9814500000000008,CC(=O)OC1CC2CCC1(C)C2(C)C
2100,0.00448400000000071,0.9490000000000001,0.9534840000000008,CC(C)CC(=O)OC1CC2CCC1(C)C2(C)C
2101,0.1434353623188387,1.31,1.4534353623188387,CCOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341
2102,0.0853855999999994,1.081,0.9956144000000006,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
2103,0.13063719298245458,1.141,1.2716371929824546,ClC(c1ccccc1)(c1ccccc1)c1ccccc1
2104,0.17167999999999983,1.13,1.3016799999999997,OC(c1ccccc1)(c1ccccc1)c1ccccc1
2105,0.007379726027395561,1.01,1.0173797260273956,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
2106,0.33511138888888703,1.493,1.8281113888888871,C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O
2107,0.09578852459016463,1.17,1.2657885245901646,CN1CCC23CCCCC2C1Cc1ccc(O)cc13
2108,0.12489199999999934,0.99,0.8651080000000007,CCOC(=O)C(CC)(CC)C(=O)OCC
2109,0.35124542372881296,1.601,1.952245423728813,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
2110,0.0630017647058827,1.702,1.7650017647058827,ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl
2111,0.3329100000000009,2.1830000000000003,1.8500899999999993,CC1(C)C(=O)N(Br)C(=O)N1Br
2112,0.024180714285714888,0.8270000000000001,0.8028192857142852,CCC(C)(O)CC
2113,0.03066249999999937,0.8690000000000001,0.8996624999999995,C#CC(C)(O)CC
2114,0.03885384615384668,0.84,0.8011461538461533,COC(C)(C)OC
2115,0.11198545454545417,1.177,1.2889854545454542,C=CS(=O)(=O)C=C
2116,0.052996363636363064,1.3230000000000002,1.3759963636363632,COS(=O)(=O)OC
2117,0.03795090909090959,1.087,1.1249509090909096,CCOC(=O)C1OC1(C)c1ccccc1
2118,0.017592000000000718,0.963,0.9454079999999992,CCC(C)(CO)CO
2119,0.0433400000000006,1.159,1.1156599999999994,CC(CO)(CO)CO
2120,0.17238787878787998,1.137,0.96461212121212,CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC
2121,0.18559111111111226,1.08,0.8944088888888878,CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC
2122,0.10861105263157844,1.828,1.7193889473684216,O=C(O)C1(O)CC(O)C(O)C(O)C1
2123,0.05977826086956439,0.8959999999999999,0.8362217391304355,CCO[Si](CC)(OCC)OCC
2124,0.03893181818181757,0.904,0.8650681818181825,C=C[Si](OCC)(OCC)OCC
2125,0.11210869565217318,0.948,0.8358913043478268,CCOC(OCC)(OCC)OCC
2126,0.07095833333333279,0.9390000000000001,0.8680416666666673,CCO[Si](OCC)(OCC)OCC
2127,0.143634782608695,1.251,1.107365217391305,C=CC1OCC2(CO1)COC(C=C)OC2
2128,0.017163999999999513,0.9763,0.9934639999999995,C#CC1(O)CCCCC1
2129,0.07701253333333247,1.2,1.2770125333333324,Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C
2130,0.04100333333333506,0.9890000000000001,0.947996666666665,C=CC(C)(CCC=C(C)C)OC(=O)C=Cc1ccccc1
2131,0.11185405405405335,1.01,0.8981459459459467,CCOP(=O)(CC)OCC
2132,0.09085499999999924,0.902,0.8111450000000008,CCOC(C)(OCC)OCC
2133,0.13686126126126263,0.92,0.7831387387387374,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
2134,0.018233333333332657,0.8420000000000001,0.8237666666666674,CCO[Si](C)(C)OCC
2135,0.037711111111110474,0.95,0.9122888888888895,CC(C)(C#N)N=NC(C)(C)C#N
2136,0.036574999999998914,0.828,0.791425000000001,CCC(C)(O)CCCC(C)C
2137,0.009608499999999132,0.858,0.8483915000000009,C=CC(C)(O)CCC=C(C)C
2138,0.01942666666666748,0.9420000000000001,0.9614266666666675,CCCC1OC1(CC)CO
2139,0.09664545454545403,1.932,1.835354545454546,CC(Br)CBr
2140,0.009363636363635575,1.255,1.2456363636363643,CCC(C)Br
2141,0.01436363636363569,1.26,1.2456363636363643,CC(C)CBr
2142,0.008918181818181492,0.647,0.6559181818181815,CCC(C)C
2143,0.0768777777777776,0.68,0.7568777777777776,C=CC(=C)C
2144,0.04221809523809472,0.7240000000000001,0.7662180952380948,CC(C)CN
2145,0.013352999999999504,0.802,0.8153529999999996,CC(C)CO
2146,0.007188888888888356,0.794,0.8011888888888884,CC(C)C=O
2147,0.06913749999999952,0.807,0.8761374999999996,C=C(C)C=O
2148,0.011609523809523403,0.87,0.8816095238095234,CCC(C)Cl
2149,0.013869999999999827,1.1159999999999999,1.1298699999999997,CC(Cl)CCl
2150,0.026523999999999437,0.863,0.8895239999999994,CC(N)CN
2151,0.015352999999999506,0.8,0.8153529999999996,CCC(C)O
2152,0.015188888888888474,0.7859999999999999,0.8011888888888884,CCC(C)=O
2153,0.012137499999999468,0.8640000000000001,0.8761374999999996,C=CC(C)=O
2154,0.0734705882352944,1.162,1.0885294117647055,CC(=O)CCl
2155,0.005770526315789004,0.943,0.948770526315789,CC(O)CN
2156,0.05149199999999976,0.991,1.0424919999999998,CC(O)C#N
2157,0.016028571428571947,1.0455,1.0294714285714281,CC(=O)C=O
2158,0.08375294117647081,1.462,1.5457529411764708,ClC=C(Cl)Cl
2159,0.18205882352941216,1.042,0.8599411764705879,CCC(N)=O
2160,0.013280000000000292,0.961,0.9477199999999997,C=CC(N)=O
2161,0.15021999999999958,1.9340000000000002,2.0842199999999997,O=C(O)CBr
2162,0.09218499999999952,1.0190000000000001,1.1111849999999996,CCC(=O)O
2163,0.18436571428571402,1.051,1.235365714285714,C=CC(=O)O
2164,0.06804800000000033,1.58,1.5119519999999997,O=C(O)CCl
2165,0.08689411764705857,1.71,1.6231058823529414,CC(=O)NBr
2166,0.01789058823529377,1.376,1.3938905882352937,NNC(N)=S
2167,0.0650871428571429,1.13,1.1950871428571428,CC(=O)OO
2168,0.02395999999999998,1.236,1.25996,COC(=O)Cl
2169,0.00810666666666715,1.0090000000000001,1.000893333333333,CC[N+](=O)[O-]
2170,0.3071230769230775,2.966,2.6588769230769227,BrC(Br)C(Br)Br
2171,0.0009076923076917209,0.662,0.6629076923076918,CC(C)C(C)C
2172,0.01521904761904791,1.03,1.0147809523809521,CC(C)C(=O)Cl
2173,0.07427199999999934,0.983,1.0572719999999993,CC(C)C(=O)O
2174,0.025126666666666075,1.276,1.301126666666666,CC(O)C(=O)O
2175,0.06009090909090875,1.5859999999999999,1.525909090909091,ClC(Cl)C(Cl)Cl
2176,0.029547368421052544,1.581,1.5514526315789474,O=C(Cl)C(Cl)Cl
2177,0.2515750000000001,1.335,1.586575,O=C(Cl)C(=O)Cl
2178,0.08057599999999998,1.5230000000000001,1.4424240000000002,NC(=S)C(N)=S
2179,0.13286666666666624,1.015,1.1478666666666661,C=C(C)C(=O)O
2180,0.09322666666666679,1.626,1.7192266666666667,O=C(O)C(Cl)Cl
2181,0.09260000000000024,1.168,1.0753999999999997,CN(C)C(=O)Cl
2182,0.054168421052631976,0.992,0.937831578947368,CC(C)[N+](=O)[O-]
2183,0.05519230769230754,1.712,1.6568076923076924,O=C(C(F)(F)Cl)C(F)(Cl)Cl
2184,0.05686363636363634,1.6019999999999999,1.6588636363636362,O=C(C(F)(F)F)C(F)(F)Cl
2185,0.06361583333333254,0.945,0.8813841666666674,CC(=O)C=CC1=C(C)CCCC1(C)C
2186,0.04009276595744726,1.266,1.3060927659574473,CC(C)(CO)C(O)C(=O)NCCC(=O)O
2187,0.06605333333333363,0.8422,0.9082533333333336,C=C1C2CCC(C2)C1(C)C
2188,0.25034848484848693,2.057,2.307348484848487,CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
2189,0.08342960000000055,1.195,1.2784296000000006,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
2190,0.13514083333333216,1.54,1.6751408333333322,O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
2191,0.29438000000000075,1.361,1.6553800000000007,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
2192,0.30904347826086975,1.432,1.7410434782608697,O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1
2193,0.11706434782608732,1.204,1.3210643478260873,Cl[Si](Cl)(c1ccccc1)c1ccccc1
2194,0.03630352941176529,1.038,1.0743035294117653,CC(C)(OO)c1ccccc1
2195,0.09916562500000037,1.3,1.3991656250000004,COS(=O)(=O)c1ccccc1
2196,0.06233749999999927,0.9620000000000001,0.8996625000000008,CC(=O)OC(C)(C)C1CC=C(C)CC1
2197,0.12768350000000028,1.1740000000000002,1.3016835000000004,CCOS(=O)(=O)c1ccc(C)cc1
2198,0.12514046511627952,1.294,1.4191404651162796,Cc1ccc(S(=O)(=O)OCCCl)cc1
2199,0.020601290322579402,1.026,1.0466012903225794,CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1
2200,0.04856521739130537,0.914,0.9625652173913054,CC1(N)CCC(C(C)(C)N)CC1
2201,0.04702279999999914,0.946,0.8989772000000008,CC(C=O)Cc1ccc(C(C)(C)C)cc1
2202,0.10494111111111137,0.879,0.9839411111111114,CC1=CCC2CC1C2(C)C
2203,0.045020000000000504,1.625,1.6700200000000005,CCC(Br)C(=O)O
2204,0.0038454545454550404,0.914,0.910154545454545,C=C(C)C(=O)OC
2205,0.12365517241379342,0.9179999999999999,0.7943448275862065,CN(C)C(=N)N(C)C
2206,0.10372000000000048,1.225,1.1212799999999996,CC1=C(O)C(=O)CC1
2207,0.09713230769230807,1.063,0.9658676923076919,CN1CCN(C)C1=O
2208,0.4582649999999988,1.704,2.1622649999999988,O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
2209,0.09760129032258091,1.557,1.6546012903225809,O=C1NS(=O)(=O)c2ccccc21
2210,0.5828969696969684,1.662,2.2448969696969683,Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
2211,0.030552340425531233,1.166,1.1354476595744687,CC(C)(CO)C(O)C(=O)NCCCO
2212,0.12687433333333442,1.206,1.0791256666666655,CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C
2213,0.17765368421052719,1.325,1.1473463157894728,Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]
2214,0.032275882352940766,1.52,1.4877241176470593,Clc1cccc(Cl)c1C(Cl)Cl
2215,0.05621612903225737,1.129,1.0727838709677426,Cc1cccc(C)c1[N+](=O)[O-]
2216,0.010633333333332606,1.379,1.3683666666666674,C1C2OC2C2C1C1CC2C2OC12
2217,0.22810782608695512,1.172,1.400107826086955,CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C
2218,0.3992859183673445,1.185,1.5842859183673446,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
2219,0.08340000000000103,1.79,1.706599999999999,O=c1oc(=O)c2ccc3c(=O)oc(=O)c4ccc1c2c43
2220,0.24843999999999888,1.3730000000000002,1.621439999999999,Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1
2221,0.12589098039215707,1.966,2.091890980392157,Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O
2222,0.0035111111111114646,1.838,1.8344888888888886,O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
2223,0.14716833333333246,1.781,1.9281683333333324,O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21
2224,0.10163750000000049,1.4,1.5016375000000004,NC1=C2C(=O)c3ccccc3C(=O)C2=C(N)CC1
2225,0.09782272727272767,1.54,1.6378227272727277,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21
2226,0.3474658536585369,1.4869999999999999,1.8344658536585368,O=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5ccccc5c(=O)c43)[nH]c12
2227,0.08447161290322436,1.308,1.3924716129032244,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
2228,0.017721666666666636,1.449,1.4312783333333334,O=C1OC(=O)c2cccc3cccc1c23
2229,0.07845191489361736,1.335,1.4134519148936173,Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O
2230,0.04925255813953511,1.4180000000000001,1.4672525581395353,O=C1c2ccccc2C(=O)c2c(Cl)cccc21
2231,0.07059720930232571,1.383,1.4535972093023257,Nc1cccc2c1C(=O)c1ccccc1C2=O
2232,0.5299320754716974,1.88,2.4099320754716973,Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2cccc(O)c12
2233,0.05238500000000035,1.308,1.3603850000000004,COc1c2ccoc2cc2oc(C)cc(=O)c12
2234,0.008159999999999945,1.7180000000000002,1.7098400000000002,O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
2235,0.030874117647058608,1.4240000000000002,1.3931258823529415,O=c1c(=O)c2cccc3cccc1c32
2236,0.2013727999999988,1.3730000000000002,1.574372799999999,O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
2237,0.4289232558139542,0.8,1.2289232558139542,Cc1c(N)c(=O)n(-c2ccccc2)n1C
2238,0.11026823529411822,1.069,1.1792682352941182,c1cc2c3c(cccc3c1)CC2
2239,0.015182857142856943,1.148,1.132817142857143,O=C1CCc2ccccc21
2240,0.024388965517241568,1.11,1.0856110344827585,Cc1c[nH]c2ccccc12
2241,0.024889999999999635,1.4,1.3751100000000003,O=Cc1c(Cl)cccc1Cl
2242,0.11605733333333368,1.304,1.4200573333333337,Cc1cccc(C(=O)O)c1O
2243,0.05621612903225737,1.129,1.0727838709677426,Cc1cccc([N+](=O)[O-])c1C
2244,0.23574023809523648,1.28,1.5157402380952365,CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12
2245,0.34317499999999757,1.129,1.4721749999999976,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
2246,0.1610490909090887,0.97,1.1310490909090887,CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
2247,0.1663944444444425,0.98,1.1463944444444425,CCC(C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
2248,0.07243999999999895,1.834,1.906439999999999,Brc1ccc(Br)c2ccccc12
2249,0.12505222222222323,1.218,1.0929477777777767,COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]
2250,0.2282329411764703,1.5,1.2717670588235297,Cn1cnc2c1c(=O)[nH]c(=O)n2C
2251,0.17973777777777578,1.2,1.3797377777777757,CCC1CC2CC3c4[nH]c5ccc(OC)cc5c4CCN(C2)C13
2252,0.17309418604651028,1.21,1.3830941860465102,C=CC1CN2CCC1CC2C(OC(=O)OCC)c1ccnc2ccc(OC)cc12
2253,0.20808624999999892,1.271,1.4790862499999988,C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1
2254,0.07926297297297236,1.65,1.7292629729729723,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
2255,0.04540400000000022,1.308,1.3534040000000003,O=C1C(=O)c2ccccc2-c2ccccc21
2256,0.09761200000000048,1.1,1.1976120000000006,c1ccc(-c2ccccc2-c2ccccc2)cc1
2257,0.048795833333333816,1.2309999999999999,1.2797958333333337,CCc1ccc2c(c1)C(=O)c1ccccc1C2=O
2258,0.1269353191489364,1.239,1.3659353191489365,c1ccc2cc3c(ccc4cccnc43)cc2c1
2259,0.13933375000000003,1.7,1.56066625,N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O
2260,0.14474799999999943,2.081,2.2257479999999994,Oc1c(Br)ccc2c(O)c(Br)ccc12
2261,0.09782272727272767,1.54,1.6378227272727277,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21
2262,0.020949189189187978,1.14,1.1609491891891879,O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1
2263,0.09292387096774135,1.242,1.3349238709677413,O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1
2264,0.04540400000000022,1.308,1.3534040000000003,O=C1c2ccccc2C(=O)c2ccccc21
2265,0.05511304347826007,1.1179999999999999,1.0628869565217398,CCOC(=O)c1ccccc1C(=O)OCC
2266,0.06666256410256544,1.01,0.9433374358974346,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
2267,0.06709843137255034,0.97,0.9029015686274496,CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC
2268,0.07265600000000116,0.966,0.8933439999999988,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC
2269,0.024824800000000424,1.235,1.2598248000000005,CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
2270,0.018199285714287194,0.9840000000000001,0.9658007142857129,CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C
2271,0.02856533333333311,1.102,1.073434666666667,CN1C(=CC=O)C(C)(C)c2ccccc21
2272,0.2160000000000002,1.632,1.848,O=S(=O)(O)c1ccc(O)c2ncccc12
2273,0.08949578947368475,1.13,1.2194957894736846,c1ccc2c(c1)ccc1ccccc12
2274,0.16276615384615378,1.53,1.3672338461538462,O=C1OC(=O)c2ccccc21
2275,0.1974270270270273,1.499,1.6964270270270274,O=S(=O)(O)c1cccc2cccnc12
2276,0.0018727272727259159,1.1340000000000001,1.135872727272726,CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
2277,0.1064988235294122,1.295,1.4014988235294121,Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1
2278,0.27127307692307623,1.192,1.4632730769230762,Cc1ccccc1N=Nc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1
2279,0.29027285714285633,1.22,1.5102728571428563,Oc1ccc2ccccc2c1N=Nc1ccc(N=Nc2ccccc2)cc1
2280,0.04456000000000082,1.1179999999999999,1.073439999999999,CCN(C(=O)N(CC)c1ccccc1)c1ccccc1
2281,0.029901538461538868,1.196,1.2259015384615388,O=[N+]([O-])c1ccccc1-c1ccccc1
2282,0.23012416666666713,2.49,2.259875833333333,O=P(O)(O)OP(=O)(O)OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O
2283,0.012071428571429177,1.018,1.0300714285714292,CN(C)CCC(c1ccccc1)c1ccccn1
2284,0.011983999999998662,1.265,1.2769839999999986,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
2285,0.055213658536585886,1.0759999999999998,1.1312136585365857,N#CC(c1ccccc1)c1ccccc1
2286,0.04064999999999963,1.23,1.1893500000000004,O=NN(c1ccccc1)c1ccccc1
2287,0.02997714285714248,1.197,1.1670228571428576,CCN1C(=O)NC(c2ccccc2)C1=O
2288,0.1847121621621608,1.258,1.4427121621621608,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
2289,0.15000571428571519,1.51,1.3599942857142848,COP(=S)(OC)SCn1nnc2ccccc2c1=O
2290,0.05594064516129049,1.13,1.1859406451612904,N#Cc1cccc2ccccc12
2291,0.15297764705882377,1.265,1.4179776470588237,O=C(O)c1cccc2ccccc12
2292,0.039425454545455096,1.22,1.259425454545455,O=[N+]([O-])c1cccc2ccccc12
2293,0.13032969696969743,1.339,1.4693296969696974,O=C(O)c1cccc2cccnc12
2294,0.0804994444444449,1.12,1.200499444444445,c1ccc2c(c1)Cc1ccccc1-2
2295,0.013138857142857674,1.229,1.2421388571428578,c1ccc2c(c1)[nH]c1ccccc12
2296,0.050421818181818345,1.18,1.2304218181818183,O=C=Nc1cccc2ccccc12
2297,0.024335483870967067,1.376,1.3516645161290328,O=c1cc(O)c2ccccc2[nH]1
2298,0.13985652173913,1.08,0.9401434782608701,CCOC=C(C(=O)OCC)C(=O)OCC
2299,0.011333953488372517,1.278,1.2893339534883725,O=C(Nc1ccccc1)c1ccccc1O
2300,0.04588571428571475,1.064,1.1098857142857148,CC(C)COC(=O)c1ccccc1O
2301,0.003558260869565677,1.083,1.0865582608695656,CC(C)CCOC(=O)c1ccccc1O
2302,0.02153111111111028,1.025,1.0034688888888896,CCOC(=O)c1ccccc1C
2303,0.0027451428571434455,1.13,1.1327451428571433,CCOC(=O)c1ccccc1N
2304,0.23318399999999984,1.65,1.416816,O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12
2305,0.02583999999999964,1.264,1.2381600000000004,O=C1OCc2ccccc21
2306,0.04272285714285751,1.171,1.2137228571428575,Cc1c(N)cccc1Cl
2307,0.018693793103447875,0.9842,1.0028937931034478,Cc1cccc(C)c1N
2308,0.016705000000000858,1.4880000000000002,1.4712949999999994,Oc1cccc(O)c1O
2309,0.025237500000000024,1.655,1.6297625,ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
2310,0.08721230769230837,1.76,1.8472123076923084,O=C(O)C(O)C(O)C(=O)O
2311,0.25569999999999893,1.757,1.501300000000001,OC1COC(O)C(O)C1O
2312,0.06724285714285694,2.9560000000000004,2.8887571428571435,Brc1c(Br)c(Br)c(Br)c(Br)c1Br
2313,0.058032857142857,2.6069999999999998,2.5489671428571428,Cc1c(Br)c(Br)c(Br)c(Br)c1Br
2314,0.21298285714285625,1.063,0.8500171428571437,Cc1c(C)c(C)c(C)c(C)c1C
2315,0.04764470588235303,1.848,1.8956447058823531,Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl
2316,0.33752666666666564,2.039,1.7014733333333345,OC1C(O)C(O)C(O)C(O)C1O
2317,0.025748571428570788,1.204,1.1782514285714292,CCOC(=O)C(O)C(O)C(=O)OCC
2318,0.004612413793103842,1.09,1.0853875862068962,CCCCOC(=O)C(O)C(O)C(=O)OCCCC
2319,0.09863124999999906,1.525,1.4263687500000009,OCC(O)C(O)C(O)CO
2320,0.029480000000000395,1.183,1.2124800000000004,Cc1cc(O)cc(C)c1Cl
2321,0.020345454545454777,0.963,0.9833454545454547,Cc1cc(C)c(N)c(C)c1
2322,0.038052413793103756,1.5959999999999999,1.6340524137931036,Oc1c(Cl)cc(Cl)cc1Cl
2323,0.07165714285714209,0.924,0.9956571428571421,CCC(CC)C(=O)O
2324,0.10147142857142832,1.07,0.9685285714285717,CCN(CC)C(=O)Cl
2325,0.06493280000000035,1.043,0.9780671999999996,C=CN1CCCC1=O
2326,0.13309199999999954,1.324,1.4570919999999996,O=C(O)c1ccco1
2327,0.014649999999999608,1.1420000000000001,1.1566499999999997,CC(=O)c1cccs1
2328,0.039654285714286086,1.379,1.418654285714286,FC(F)(F)c1ccccc1Cl
2329,0.0990800000000005,1.2819999999999998,1.3810800000000003,Nc1ccccc1C(F)(F)F
2330,0.023473333333334123,0.978,1.001473333333334,CC(C)(C)c1ccccc1O
2331,0.18178424242424285,1.271,1.4527842424242428,Cc1ccccc1S(N)(=O)=O
2332,0.1667937500000003,1.34,1.5067937500000004,Cc1ccccc1S(=O)(=O)O
2333,0.16406129032258132,1.5119999999999998,1.676061290322581,Nc1ccccc1S(=O)(=O)O
2334,0.19788444444444475,1.79,1.9878844444444448,Nc1cc(Cl)cc(S(=O)(=O)O)c1O
2335,0.13663422222222033,1.01,1.1466342222222203,CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
2336,0.05452241379310441,1.005,1.0595224137931043,CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O
2337,0.17374285714285764,1.431,1.6047428571428577,Cc1ccc(N)c(S(=O)(=O)O)c1
2338,0.1969868421052634,1.5530000000000002,1.7499868421052636,Cc1cc(S(=O)(=O)O)c(N)cc1Cl
2339,0.17374285714285764,1.431,1.6047428571428577,Cc1ccc(S(=O)(=O)O)c(N)c1
2340,0.16036941176470676,1.611,1.7713694117647067,Nc1ccc(S(=O)(=O)O)c(N)c1
2341,0.009455000000000213,1.012,1.0214550000000002,CC(C)c1ccccc1O
2342,0.04557925925925854,1.163,1.1174207407407415,Cc1ccccc1[N+](=O)[O-]
2343,0.014833846153845753,1.348,1.3331661538461543,O=[N+]([O-])c1ccccc1Cl
2344,0.05799076923076907,1.3330000000000002,1.2750092307692311,Nc1ccccc1[N+](=O)[O-]
2345,0.15954399999999969,1.495,1.3354560000000004,O=[N+]([O-])c1ccccc1O
2346,0.03670434782608667,1.29,1.2532956521739134,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
2347,0.04021714285714295,1.713,1.753217142857143,O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl
2348,0.28500114285714284,1.8559999999999999,1.570998857142857,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
2349,0.013209999999999722,1.409,1.3957900000000003,O=C(Cl)c1ccccc1C(=O)Cl
2350,0.4784523809523813,1.821,2.2994523809523812,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
2351,0.041353333333333575,1.12,1.1613533333333337,CC1=NN(c2ccccc2)C(=O)C1
2352,0.012023529411764766,1.68,1.6679764705882352,O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
2353,0.16802499999999987,1.609,1.4409750000000001,O=C1NC(=O)c2cc([N+](=O)[O-])ccc21
2354,0.05945359999999922,0.932,0.8725464000000008,CC(=O)OC1CC(C)CCC1C(C)C
2355,0.05621612903225737,1.129,1.0727838709677426,Cc1ccc(C)c([N+](=O)[O-])c1
2356,0.07644068965517214,1.5330000000000001,1.456559310344828,O=[N+]([O-])c1cc(Cl)ccc1Cl
2357,0.0517759999999996,1.2690000000000001,1.2172240000000005,Cc1ccc(N)c([N+](=O)[O-])c1
2358,0.06582620689655161,1.494,1.4281737931034484,Nc1ccc(Cl)cc1[N+](=O)[O-]
2359,0.09418374999999957,1.651,1.5568162500000005,O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl
2360,0.012533124999999368,1.045,1.0324668750000006,COC(=O)c1ccccc1C
2361,0.021073333333334054,0.9804,1.001473333333334,CCC(C)c1ccccc1O
2362,0.0035167741935482333,1.49,1.4864832258064518,O=C(Cl)c1ccc(Cl)cc1Cl
2363,0.0029657142857152374,0.89,0.8929657142857153,CC1CCC(C(C)C)C(O)C1
2364,0.047608499999999054,0.8959999999999999,0.8483915000000009,CC1CCC(C(C)C)C(=O)C1
2365,0.04862789473684126,0.93,0.8813721052631588,CC1=CC(=O)C(C(C)C)CC1
2366,0.027473333333334016,0.9740000000000001,1.001473333333334,Cc1ccc(C(C)C)c(O)c1
2367,0.09229642857142895,1.5590000000000002,1.651296428571429,O=C(O)c1ccc(O)cc1O
2368,0.044216129032257356,1.117,1.0727838709677426,Cc1ccc([N+](=O)[O-])c(C)c1
2369,0.02286399999999933,1.38,1.3571360000000006,Cc1ccccc1CBr
2370,0.07232466666666715,0.983,0.9106753333333328,CC1CC=CCC1C=O
2371,0.02514571428571366,1.022,1.0471457142857137,Cc1ccccc1CO
2372,0.019719310344828322,1.047,1.0667193103448283,CCc1ccccc1Cl
2373,0.005992799999999354,1.2429999999999999,1.2370072000000005,O=Cc1ccccc1Cl
2374,0.03514571428571367,1.012,1.0471457142857137,CCc1ccccc1O
2375,0.0027111111111104425,1.092,1.0947111111111105,COc1ccccc1N
2376,0.03689846153846088,1.109,1.1458984615384609,COc1ccccc1O
2377,0.064025,1.489,1.553025,Brc1cccc2ccccc12
2378,0.050507500000000594,1.016,1.0665075000000006,Cc1cccc2ccccc12
2379,0.05898580645161311,1.2,1.258985806451613,Clc1cccc2ccccc12
2380,0.02744347826086946,1.74,1.7674434782608694,Ic1cccc2ccccc12
2381,0.06849933333333391,1.181,1.249499333333334,Oc1cccc2ccccc12
2382,0.16211555555555535,1.47,1.3078844444444446,O=c1nn[nH]c2ccccc12
2383,0.07303155555555652,1.381,1.3079684444444435,CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl
2384,0.5299320754716974,1.88,2.4099320754716973,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
2385,0.09591777777777843,1.09,1.1859177777777785,CCC(C(=O)O)c1ccccc1
2386,0.013806000000000873,1.08,1.093806000000001,C1CCN2CC3CC(CN4CCCCC34)C2C1
2387,0.016301666666667103,1.213,1.2293016666666672,Oc1ccccc1-c1ccccc1
2388,0.10154700000000028,1.286,1.3875470000000003,OC1c2ccccc2Oc2ccccc21
2389,0.06545526315789485,1.2770000000000001,1.342455263157895,O=c1c2ccccc2oc2ccccc12
2390,0.26476000000000055,1.6269999999999998,1.8917600000000003,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1
2391,0.022637500000000532,2.122,2.0993624999999994,O=Cc1cc(Br)cc(Br)c1O
2392,0.018895999999999802,1.547,1.5281040000000001,O=Cc1cc(Cl)cc(Cl)c1O
2393,0.04415764705882408,1.157,1.201157647058824,C=C(C)C(=O)C(=CC(=O)O)OC
2394,0.05005784615384634,1.03,0.9799421538461537,CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1
2395,0.07110285714285625,1.421,1.4921028571428563,O=C(c1ccccc1)c1ccc(Br)cc1
2396,0.09554700000000049,1.102,1.1975470000000006,OC(c1ccccc1)c1ccccc1
2397,0.022237500000000354,1.1340000000000001,1.1562375000000005,COc1cccc(OC)c1O
2398,0.07002352941176593,1.778,1.707976470588234,BrCc1ccccc1CBr
2399,0.06543833333333349,1.24,1.1745616666666665,N#Cc1ccccc1C#N
2400,0.008217333333334187,1.005,1.013217333333334,COc1ccccc1OC
2401,0.06163428571428531,1.037,1.0986342857142852,c1ccc2ccccc2c1
2402,0.11111096774193574,1.006,1.1171109677419357,c1ccc2c(c1)CCNC2
2403,0.055106666666666415,1.093,1.1481066666666664,c1ccc2ncccc2c1
2404,0.03355294117647034,1.122,1.0884470588235298,CCN(CC)c1ccc2c(C)cc(=O)oc2c1
2405,0.06183272727272593,0.99,1.051832727272726,COC(=O)c1ccccc1N=CC(C)Cc1ccc(C(C)(C)C)cc1
2406,0.07786509803921637,1.03,1.1078650980392164,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
2407,0.023963636363635965,1.08,1.056036363636364,Cc1[nH]c2ccccc2c1C
2408,0.0565075000000006,1.01,1.0665075000000006,Cc1ccc2ccccc2c1
2409,0.06394000000000033,1.137,1.2009400000000003,Nc1ccc2ccccc2c1
2410,0.04156000000000071,1.067,1.1085600000000007,Cc1ccc2ncccc2c1
2411,0.032560000000000366,1.0759999999999998,1.1085600000000002,Cc1ccc2ccccc2n1
2412,0.3176714285714288,0.935,1.2526714285714289,O=c1ccc2ccccc2o1
2413,0.05064486486486408,0.938,0.8873551351351359,CCN(CC)c1ccccc1
2414,0.0439492682926822,0.92,0.8760507317073178,CCN(CC)c1cccc(C)c1
2415,0.023163076923076398,1.04,1.0168369230769236,CCN(CC)c1cccc(O)c1
2416,0.018462325581394934,1.0190000000000001,1.0005376744186052,CCN(CCO)c1cccc(C)c1
2417,0.008819555555554581,1.137,1.1281804444444454,Cc1cccc(N(CCO)CCO)c1
2418,0.013527272727271944,1.288,1.274472727272728,OCCN(CCO)c1cccc(Cl)c1
2419,0.0023879999999993906,1.2,1.1976120000000006,c1ccc(-c2cccc(-c3ccccc3)c2)cc1
2420,0.1334208695652166,1.22,1.0865791304347834,CCC1C(=O)OCC1Cc1cncn1C
2421,0.137930833333334,1.264,1.401930833333334,Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
2422,0.043115294117646474,1.188,1.1448847058823535,O=C1CCN(c2ccccc2)N1
2423,0.0012900000000004574,1.2,1.2012900000000004,Cc1ccc2oc(=O)ccc2c1
2424,0.0233060869565207,0.8909999999999999,0.8676939130434792,C1CCC(C2CCCCC2)CC1
2425,0.09655529411764752,0.992,1.0885552941176475,c1ccc(-c2ccccc2)cc1
2426,0.08203578947368517,1.028,1.1100357894736852,c1ccc(N2CCNCC2)cc1
2427,0.014977959183673839,1.02,1.0349779591836739,CCN(Cc1ccccc1)c1ccccc1
2428,0.010894444444444984,1.3769999999999998,1.3878944444444448,COc1cc2ccc(=O)oc2cc1O
2429,0.027120000000000477,1.06,1.0871200000000005,N#CCCN(CCO)c1ccccc1
2430,0.5395610526315792,0.9327,1.4722610526315791,Brc1ccc(-c2ccccc2)cc1
2431,0.16918333333333369,1.399,1.5681833333333337,O=C(O)c1cc2ccccc2cc1O
2432,0.21838533333333365,1.06,1.2783853333333337,c1ccc(-c2cnc(-c3ccccc3)o2)cc1
2433,0.1977138461538468,1.2329999999999999,1.4307138461538467,c1ccc2c(c1)Nc1ccccc1S2
2434,0.09614500000000037,1.31,1.4061450000000004,c1ccc2c(c1)Sc1ccccc1S2
2435,0.13369400000000065,1.156,1.2896940000000006,Nc1ccc(-c2ccc(N)cc2)cc1
2436,0.1440736842105268,1.228,1.3720736842105268,Oc1ccc(-c2ccc(O)cc2)cc1
2437,0.06842285714285756,1.053,1.1214228571428575,CC(=O)c1ccc(-c2ccccc2)cc1
2438,0.03238799999999942,1.23,1.1976120000000006,c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
2439,0.0387435294117644,1.114,1.0752564705882357,COc1ccc(OC)c(C=O)c1
2440,0.010280000000000733,1.111,1.1212800000000007,COc1ccc(CO)cc1OC
2441,0.044705882352941595,1.072,1.1167058823529417,COc1ccc2ccccc2c1
2442,0.0024879999999992686,0.988,0.9855120000000007,CCN(CC)c1ccc(N)cc1
2443,0.01474000000000042,1.12,1.1347400000000005,CC(=O)c1ccc2ccccc2c1
2444,0.03206380952381016,1.195,1.2270638095238102,COc1ccccc1OCC(O)CO
2445,0.05472949999999921,1.035,0.9802705000000007,C=CCc1ccc(OC)c(OC)c1
2446,0.07272949999999923,1.053,0.9802705000000007,CC=Cc1ccc(OC)c(OC)c1
2447,0.047794999999999366,1.079,1.0312050000000006,C=CCc1ccc(OC(C)=O)c(OC)c1
2448,0.3625842105263146,1.25,1.6125842105263146,c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1
2449,0.026800000000000823,1.234,1.2608000000000008,COc1cc(Cl)ccc1N
2450,0.032023529411765894,1.74,1.707976470588234,BrCC(Br)c1ccccc1
2451,0.027455000000000118,0.9940000000000001,1.0214550000000002,CCC(O)c1ccccc1
2452,0.007972000000000312,0.976,0.9839720000000003,CCC(=O)c1ccccc1
2453,0.0274386666666675,1.17,1.1974386666666674,OCC(O)c1ccccc1
2454,0.0007500000000006946,1.069,1.0697500000000006,COC(=O)c1ccccc1
2455,0.01957925925925852,1.137,1.1174207407407415,COC(=O)c1cccnc1
2456,0.0696027586206891,1.095,1.0253972413793109,CN(C=O)c1ccccc1
2457,0.03388780487804821,1.06,1.0261121951219518,CC(=O)CC(=O)Nc1ccccc1C
2458,0.07731666666666626,1.042,0.9646833333333338,C=CCN(CC=C)C(=O)CCl
2459,0.11122666666666703,1.5919999999999999,1.7032266666666669,O=C(O)COc1cc(Cl)c(Cl)cc1Cl
2460,0.026298947368422865,0.96,0.9337010526315771,CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO
2461,0.011533124999999478,1.044,1.0324668750000006,CCOC(=O)c1ccccc1
2462,0.023138285714285223,1.06,1.0368617142857148,CN(CCO)c1ccccc1
2463,0.02354823529411698,1.073,1.049451764705883,CC(=O)CC(=O)c1ccccc1
2464,0.022987272727273078,1.2109999999999999,1.233987272727273,O=C(OC(=O)c1ccccc1)c1ccccc1
2465,0.03725485714285659,1.17,1.1327451428571433,CCOC(=O)c1ccc(N)cc1
2466,0.004124210526316174,1.1340000000000001,1.1381242105263163,CCCOC(=O)c1ccc(O)cc1
2467,0.000582325581395926,1.078,1.078582325581396,CCCCOC(=O)c1ccc(N)cc1
2468,0.17011428571428522,1.28,1.1098857142857148,CCCCOC(=O)c1ccc(O)cc1
2469,0.05671947368421004,1.1,1.04328052631579,CCOC(=O)c1ccc(OC)cc1
2470,0.009808695652174126,1.254,1.2638086956521741,O=C(OOC(=O)c1ccccc1)c1ccccc1
2471,0.025709999999999344,0.987,0.9612900000000006,CC(C)CCOC(=O)c1ccccc1
2472,0.02537500000000059,1.1059999999999999,1.1313750000000005,O=C(OCCc1ccccc1)c1ccccc1
2473,0.035676333333332866,0.983,0.9473236666666671,CC(C)=CCCC(C)=CCOC(=O)c1ccccc1
2474,0.17490896551724133,1.525,1.3500910344827586,O=[N+]([O-])c1ccc2[nH]cnc2c1
2475,0.00030666666666601117,1.095,1.094693333333334,CCCc1ccc2c(c1)OCO2
2476,0.05485647058823573,1.09,1.1448564705882358,C=CCc1ccc2c(c1)OCO2
2477,0.10572999999999921,1.1069,1.0011700000000008,COC(=O)C1CCC(C(=O)OC)CC1
2478,0.005216065573769191,1.2109999999999999,1.216216065573769,O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1
2479,0.029345454545454563,0.9540000000000001,0.9833454545454546,CCNc1ccccc1C
2480,0.0776027586206891,1.103,1.0253972413793109,Cc1ccccc1NC=O
2481,0.011054193548387659,1.051,1.0620541935483876,CCOc1ccccc1N
2482,0.029328000000000687,1.0759999999999998,1.1053280000000005,CCOc1ccccc1O
2483,0.09676918918918931,1.3130000000000002,1.4097691891891895,Cc1cc(Cl)ccc1OCC(=O)O
2484,0.03339277777777783,1.5630000000000002,1.596392777777778,O=C(O)COc1ccc(Cl)cc1Cl
2485,0.06856558139534918,1.32,1.3885655813953492,Nc1ccc(N=Nc2ccccc2)c(N)n1
2486,0.06745500000000115,1.24,1.1725449999999988,CCCCOC(=O)COc1ccc(Cl)cc1Cl
2487,0.09123333333333394,1.23,1.321233333333334,Cc1cc(Cl)ccc1OCCCC(=O)O
2488,0.016559999999999242,1.317,1.3335599999999992,O=C(OCCOc1ccc(Cl)cc1Cl)c1ccccc1
2489,0.011442105263157032,0.935,0.923557894736843,CCCC(O)C(CC)CO
2490,0.027779999999999694,1.409,1.3812200000000003,O=Cc1ccc(O)cc1O
2491,0.16326470588235253,1.082,0.9187352941176475,CC=C(CC)C(=O)NC(N)=O
2492,0.14175454545454502,1.159,1.017245454545455,C=C(Cl)CSC(=S)N(CC)CC
2493,0.07627384615384547,0.996,1.0722738461538455,C1=Cc2ccccc2C1
2494,0.08979692307692333,1.149,1.2387969230769234,c1ccc2sccc2c1
2495,0.049726808510640375,0.95,0.9002731914893596,CCCCCCCCCCCCCCCCCC1=NCCN1CCO
2496,0.06255555555555548,1.121,1.1835555555555555,Cc1nc2ccccc2o1
2497,0.0325685714285715,1.486,1.4534314285714285,O=c1[nH]c2cc(Cl)ccc2o1
2498,0.011236363636364155,1.176,1.187236363636364,Cc1ccc2sc(C)nc2c1
2499,0.02813571428571504,1.17,1.1418642857142849,CC(C)N(Sc1nc2ccccc2s1)C(C)C
2500,0.007386000000000559,1.062,1.0693860000000006,C=CC(=O)OCC1CC2C=CC1C2
2501,0.024236153846154407,1.423,1.4472361538461544,Cc1ccccc1Br
2502,0.02834461538461497,0.87,0.898344615384615,Cc1ccccc1C
2503,0.04139999999999944,1.04,1.0813999999999995,Cc1ccccc1O
2504,0.030956799999999784,1.083,1.1139567999999997,Cc1ccccc1Cl
2505,0.05242695652173901,1.001,1.053426956521739,Cc1ccccc1F
2506,0.020697599999999428,1.008,1.0286975999999994,Cc1ccccc1N
2507,0.09844000000000053,1.27,1.1715599999999995,Nc1ccccc1N
2508,0.09437913043478341,1.328,1.2336208695652167,Nc1ccccc1O
2509,0.23809000000000036,1.492,1.7300900000000003,Oc1ccccc1Br
2510,0.054474782608695316,1.287,1.3414747826086952,Oc1ccccc1Cl
2511,0.02789379310344786,0.975,1.0028937931034478,Cc1ccc(N)cc1C
2512,0.03314571428571367,1.014,1.0471457142857137,Cc1ccc(O)cc1C
2513,0.0177193103448281,1.0490000000000002,1.0667193103448283,Cc1ccc(Cl)c(C)c1
2514,0.022893793103447857,0.98,1.0028937931034478,Cc1ccc(N)c(C)c1
2515,0.03372285714285761,1.18,1.2137228571428575,Cc1cc(Cl)ccc1N
2516,0.027444999999999498,1.107,1.1344449999999995,Cc1cc(N)ccc1N
2517,0.031389999999999585,1.21,1.2413899999999995,Cc1cc(O)ccc1O
2518,0.0177193103448281,1.0490000000000002,1.0667193103448283,Cc1ccc(C)c(Cl)c1
2519,0.02324357142857192,1.242,1.265243571428572,Cc1ccc(Cl)cc1Cl
2520,0.03372285714285761,1.18,1.2137228571428575,Cc1ccc(N)cc1Cl
2521,0.012243571428571798,1.253,1.2652435714285717,Cc1ccc(Cl)c(Cl)c1
2522,0.03916888888888903,1.401,1.440168888888889,Nc1ccc(Cl)c(Cl)c1
2523,0.04664307692307701,1.4580000000000002,1.5046430769230772,Oc1ccc(Cl)c(Cl)c1
2524,0.027444999999999498,1.107,1.1344449999999995,Cc1ccc(N)cc1N
2525,0.03372285714285783,1.18,1.2137228571428578,Cc1ccc(Cl)c(N)c1
2526,0.03916888888888903,1.401,1.440168888888889,Nc1cc(Cl)ccc1Cl
2527,0.028079259259259803,1.345,1.3730792592592598,Nc1ccc(Cl)cc1N
2528,0.02893703703703654,1.157,1.1859370370370366,Cc1ccc(O)c(N)c1
2529,0.0761457142857137,0.971,1.0471457142857137,Cc1ccc(C)c(O)c1
2530,0.032392800000000666,1.4709999999999999,1.5033928000000005,Oc1ccc(Cl)c(O)c1
2531,0.10171999999999926,1.0759999999999998,0.9742800000000006,CCOC(=O)C(=O)OCC
2532,0.0004952941176472603,0.868,0.8684952941176473,Cc1cc(C)c(C)cc1C
2533,0.27477733333333343,1.858,1.5832226666666667,Clc1cc(Cl)c(Cl)cc1Cl
2534,0.038052413793103756,1.5959999999999999,1.6340524137931036,Oc1cc(Cl)c(Cl)cc1Cl
2535,0.053581428571428,1.186,1.132418571428572,CC1OC(=O)C(C)OC1=O
2536,0.08576631578947347,1.62,1.5342336842105266,O=C1C=C(Cl)C(=O)O1
2537,0.02889285714285761,0.93,0.9011071428571424,C=CCOC(=O)C(=C)C
2538,0.03546599999999911,1.129,1.093534000000001,CC1(C2CCC3(C)OC3C2)CO1
2539,0.0020861538461534046,1.107,1.1090861538461534,c1ccc(C2CO2)cc1
2540,0.15932799999999947,2.05,1.8906720000000004,ClCC(Br)CBr
2541,0.12269333333333265,2.12,1.9973066666666675,OCC(Br)CBr
2542,0.0010923076923082808,0.664,0.6629076923076918,CCC(C)CC
2543,0.029060799999999554,0.738,0.7670607999999995,CCC(C)CN
2544,0.10398260869565168,1.386,1.2820173913043482,ClCC(Cl)CCl
2545,0.008914285714286097,1.376,1.384914285714286,ClC=C(Cl)CCl
2546,0.012963636363636732,0.7959999999999999,0.7830363636363632,CCC(=O)CC
2547,0.05868571428571445,1.3219999999999998,1.2633142857142854,OCC(O)CCl
2548,0.08196000000000048,1.2830000000000001,1.2010399999999997,O=C(CO)CO
2549,0.0127066666666662,0.9,0.9127066666666662,CCC(C)=NO
2550,0.06790000000000052,0.9490000000000001,0.8810999999999996,CNC(=O)NC
2551,0.08624999999999927,1.6159999999999999,1.5297500000000006,COC(=O)CBr
2552,0.03255555555555523,0.924,0.9565555555555553,C=CC(=O)OC
2553,0.02464210526315802,1.167,1.142357894736842,COC(=O)CCl
2554,0.038046666666667006,1.139,1.100953333333333,COC(=O)CO
2555,0.024479999999999613,1.05,1.0744799999999997,ClC1C=CCC1
2556,0.009356363636364384,0.9490000000000001,0.9396436363636357,OC1CCCC1
2557,0.08412421052631558,1.2890000000000001,1.3731242105263157,Clc1cccs1
2558,0.05810599999999977,1.27,1.3281059999999998,S=C1NCCN1
2559,0.07578888888888913,1.128,1.0522111111111108,O=C1CCCO1
2560,0.017554285714285855,1.38,1.362445714285714,S=C1NCCS1
2561,0.02926105263157841,0.91,0.9392610526315784,Cn1cccc1
2562,0.09812499999999935,1.0090000000000001,0.9108750000000008,CC(OP(C)(=O)F)C(C)(C)C
2563,0.09511789473684251,1.8769999999999998,1.9721178947368423,Nc1cc([N+](=O)[O-])cc(S(=O)(=O)O)c1O
2564,0.11430682926829094,1.11,1.224306829268291,Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C
2565,0.10115555555555567,1.7469999999999999,1.8481555555555556,O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)O)c1
2566,0.020287692307693117,0.932,0.9522876923076932,CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
2567,0.13178432000000173,2.426,2.557784320000002,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
2568,0.18015999999999988,1.749,1.5688400000000002,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
2569,0.056859999999999467,1.318,1.2611400000000006,COc1ccc(N)c([N+](=O)[O-])c1
2570,0.03571562500000036,1.6019999999999999,1.6377156250000002,O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
2571,0.19727354838709665,1.615,1.4177264516129033,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
2572,0.2896455555555555,1.771,2.0606455555555554,O=C(O)c1cc(S(=O)(=O)O)ccc1O
2573,0.23372959999999932,1.464,1.6977295999999993,O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1
2574,0.006337499999999108,0.9059999999999999,0.8996625000000008,CCOC(=O)C1C(C=C(C)C)C1(C)C
2575,0.056859999999999467,1.318,1.2611400000000006,COc1cc([N+](=O)[O-])ccc1N
2576,0.04469333333333392,1.05,1.094693333333334,C=CCc1ccc(O)c(OC)c1
2577,0.10544285714285762,1.09,1.1954428571428577,Cc1cc(N=Nc2ccccc2C)ccc1N
2578,0.40765214285714224,1.65,1.2423478571428577,NC(=O)NC1NC(=O)NC1=O
2579,0.06465714285714219,0.9309999999999999,0.9956571428571421,CCCC(C)C(=O)O
2580,0.03528571428571481,0.865,0.8297142857142852,CCOC(=O)C(C)C
2581,0.02796923076923119,0.9059999999999999,0.8780307692307687,C=C(C)C(=O)OCC
2582,0.05042153846153896,1.05,0.9995784615384611,CCOC(=O)C(C)O
2583,0.21311499999999928,1.255,1.0418850000000006,CN(C)C(=S)SC(=S)N(C)C
2584,0.10068999999999939,0.8220000000000001,0.7213100000000007,CC(CCN(C)C)N(C)C
2585,0.0728111111111105,0.8740000000000001,0.8011888888888896,CC(C)COC(=O)C(C)C
2586,0.07481111111111027,0.8759999999999999,0.8011888888888896,CCCCOC(=O)C(C)C
2587,0.10710476190476137,1.051,0.9438952380952386,C=C(C)C(=O)OCCOC(=O)C(=C)C
2588,0.028530769230769804,0.799,0.7704692307692302,CCC(C=O)CC
2589,0.09346400000000044,1.09,0.9965359999999996,COC(CCl)OC
2590,0.03297000000000061,1.0543,1.0213299999999994,OCC1CCCO1
2591,0.03721199999999958,1.14,1.1772119999999995,OCc1ccco1
2592,0.02937222222222169,1.145,1.1743722222222217,O=Cc1ccco1
2593,0.02968999999999955,1.112,1.1416899999999996,SCc1ccco1
2594,0.004317000000000126,1.238,1.2336829999999999,O=Cc1cccs1
2595,0.0014952941176472612,0.867,0.8684952941176473,CC(C)(C)c1ccccc1
2596,0.014949032258064765,1.3723,1.3872490322580648,ClC(Cl)(Cl)c1ccccc1
2597,0.08677680000000043,1.199,1.2857768000000005,FC(F)(F)c1ccccc1
2598,0.18352551724137944,1.4,1.5835255172413794,O=S(=O)(Cl)c1ccccc1
2599,0.19073517241379356,1.327,1.5177351724137935,NS(=O)(=O)c1ccccc1
2600,0.17278000000000016,1.409,1.5817800000000002,O=S(=O)(O)c1ccccc1
2601,0.08765428571428613,1.331,1.418654285714286,FC(F)(F)c1cccc(Cl)c1
2602,0.09108000000000027,1.29,1.3810800000000003,Nc1cccc(C(F)(F)F)c1
2603,0.10797777777777795,1.3330000000000002,1.4409777777777781,Oc1cccc(C(F)(F)F)c1
2604,0.009982857142856294,0.86,0.8500171428571437,Cc1cc(C)cc(C(C)(C)C)c1
2605,0.02448800000000073,0.961,0.9854880000000007,Cc1cc(C(C)(C)C)ccc1O
2606,0.05129473684210617,1.0859999999999999,1.137294736842106,CC(C)(C)c1ccc(O)c(O)c1
2607,0.18574285714285788,1.419,1.604742857142858,CS(=O)(=O)c1ccc(O)c(N)c1
2608,0.17374285714285764,1.431,1.6047428571428577,Cc1cc(S(=O)(=O)O)ccc1N
2609,0.15958909090909112,1.675,1.8345890909090912,Nc1cc(S(=O)(=O)O)ccc1O
2610,0.01060347826087038,1.003,1.0136034782608703,CC(C)c1ccc(C(C)(C)OO)cc1
2611,0.0007163157894729544,0.8590000000000001,0.8582836842105271,Cc1ccc(C(C)(C)C)cc1
2612,0.06260849999999907,0.9109999999999999,0.8483915000000009,CC(C)(C)C1CCC(=O)CC1
2613,0.03047333333333413,0.971,1.001473333333334,CC(C)(C)c1ccc(O)cc1
2614,0.008481999999999212,0.934,0.9255180000000008,CC1=CCC(C(C)(C)O)CC1
2615,0.06565428571428589,1.3530000000000002,1.418654285714286,FC(F)(F)c1ccc(Cl)cc1
2616,0.18593562500000016,1.5290000000000001,1.7149356250000003,O=S(=O)(Cl)c1ccc(Cl)cc1
2617,0.18882064516129038,1.551,1.7398206451612903,O=S(=O)(O)c1ccc(Cl)cc1
2618,0.08874882352941182,1.6059999999999999,1.6947488235294117,O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1
2619,0.037204000000000015,1.38,1.3427959999999999,O=C1CCC(C(=O)O)N1
2620,0.019429999999999503,0.862,0.8814299999999995,CC(C)c1ccccc1
2621,0.03414571428571378,1.013,1.0471457142857137,CC(O)c1ccccc1
2622,0.02366230769230737,0.993,1.0166623076923074,CC(=O)c1ccccc1
2623,0.02400720000000045,1.213,1.2370072000000005,O=C(Cl)c1ccccc1
2624,0.0778153333333329,1.033,1.1108153333333328,O=C(O)C1CCCCC1
2625,0.004691538461538247,1.1740000000000002,1.169308461538462,O=C(S)c1ccccc1
2626,0.08450250000000015,1.204,1.1194974999999998,NC(=O)c1cccnc1
2627,0.04926228571428648,0.8490000000000001,0.7997377142857136,CN(C)C1CCCCC1
2628,0.027416521739130895,1.205,1.1775834782608692,O=[N+]([O-])c1ccccc1
2629,0.0963848275862067,1.215,1.1186151724137934,CC(=O)c1cccc(N)c1
2630,0.21025000000000071,1.054,1.2642500000000008,Cc1cccc(C(=O)O)c1
2631,0.026945806451612597,1.089,1.0620541935483874,CN(C)c1cccc(O)c1
2632,0.03957925925925854,1.157,1.1174207407407415,Cc1cccc([N+](=O)[O-])c1
2633,0.05799076923076907,1.3330000000000002,1.2750092307692311,Nc1cccc([N+](=O)[O-])c1
2634,0.09946222222222234,1.7080000000000002,1.6085377777777778,O=C(O)c1cc(O)[nH]c(=O)c1
2635,0.05621612903225737,1.129,1.0727838709677426,Cc1cc(C)cc([N+](=O)[O-])c1
2636,0.08771272727272761,2.247,2.1592872727272723,O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
2637,0.07138,1.624,1.5526200000000001,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
2638,0.20274685714285678,1.652,1.4492531428571431,O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2639,0.06592882352941176,1.6880000000000002,1.6220711764705884,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2640,0.2843,1.705,1.4207,O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2641,0.012533124999999368,1.045,1.0324668750000006,COC(=O)c1cccc(C)c1
2642,0.012496842105263917,0.9490000000000001,0.961496842105264,C=C(C)C1CC=C(C)C(O)C1
2643,0.021982777777776907,0.94,0.918017222222223,C=C(C)C1CC=C(C)C(=O)C1
2644,0.09229642857142895,1.5590000000000002,1.651296428571429,O=C(O)c1ccc(O)c(O)c1
2645,0.05621612903225737,1.129,1.0727838709677426,Cc1ccc([N+](=O)[O-])cc1C
2646,0.058624000000000454,1.1586,1.2172240000000005,Cc1cc([N+](=O)[O-])ccc1N
2647,0.13655931034482793,1.32,1.456559310344828,O=[N+]([O-])c1ccc(Cl)c(Cl)c1
2648,0.0517759999999996,1.2690000000000001,1.2172240000000005,Cc1ccc([N+](=O)[O-])cc1N
2649,0.07301172413793044,1.446,1.3729882758620695,Nc1ccc([N+](=O)[O-])cc1N
2650,0.07983928571428534,1.511,1.4311607142857146,Nc1cc([N+](=O)[O-])ccc1O
2651,0.0543400000000005,1.2068,1.2611400000000006,COc1ccc([N+](=O)[O-])cc1N
2652,0.10664370370370335,1.338,1.2313562962962967,O=Cc1cccc([N+](=O)[O-])c1
2653,0.0049828571428562896,0.855,0.8500171428571437,CC(C)c1cccc(C(C)C)c1
2654,0.031209999999999516,1.4269999999999998,1.3957900000000003,O=C(Cl)c1cccc(C(=O)Cl)c1
2655,0.16515142857142817,1.486,1.3208485714285718,O=[N+]([O-])c1cccc([N+](=O)[O-])c1
2656,0.0414266666666675,0.92,0.9614266666666675,CCCC(CCC)C(=O)O
2657,0.14336500000000085,0.9079999999999999,1.0513650000000008,C=CCC(CC=C)C(=O)O
2658,0.02947333333333413,0.972,1.001473333333334,CCC(C)c1ccc(O)cc1
2659,0.008026470588234691,0.9670000000000001,0.9589735294117654,Cc1ccc(C(C)C=O)cc1
2660,0.04954529411764752,1.848,1.7984547058823526,O=C(CBr)c1ccc(Br)cc1
2661,0.012533124999999368,1.045,1.0324668750000006,COC(=O)c1ccc(C)cc1
2662,0.008192000000000421,1.209,1.2171920000000005,COC(=O)c1ccc(O)cc1
2663,0.094178853503186,1.261,1.166821146496814,CCOC(=O)CCCCCCCCC(C)c1ccc(I)cc1
2664,0.08795354838709635,1.26,1.1720464516129037,CN(N=O)c1ccc(N=O)cc1
2665,0.01351499999999961,0.785,0.7714850000000004,CC1CCC(C(C)C)CC1
2666,0.017434444444444086,0.85,0.8325655555555559,CC1=CCC(C(C)C)C=C1
2667,0.0025655555555559317,0.83,0.8325655555555559,C=C1CC=C(C(C)C)CC1
2668,0.012434444444444082,0.845,0.8325655555555559,CC1=CC=C(C(C)C)CC1
2669,0.0074952941176472665,0.861,0.8684952941176473,Cc1ccc(C(C)C)cc1
2670,0.005654545454545357,0.9890000000000001,0.9833454545454547,CC(C)c1ccc(N)cc1
2671,0.33238482758620647,1.4509999999999998,1.1186151724137934,CC(=O)c1ccc(N)cc1
2672,0.02700000000000058,1.14,1.1670000000000005,CC(=O)c1ccc(O)cc1
2673,0.11325000000000074,1.151,1.2642500000000008,Cc1ccc(C(=O)O)cc1
2674,0.027467692307692637,1.46,1.4874676923076926,O=C(O)c1ccc(O)cc1
2675,0.038599999999999635,0.94,0.9014000000000003,Cc1ccc(N(C)C)cc1
2676,0.2745792592592584,1.392,1.1174207407407415,Cc1ccc([N+](=O)[O-])cc1
2677,0.05783384615384568,1.391,1.3331661538461543,O=[N+]([O-])c1ccc(Cl)cc1
2678,0.05799076923076907,1.3330000000000002,1.2750092307692311,Nc1ccc([N+](=O)[O-])cc1
2679,0.0595439999999996,1.395,1.3354560000000004,O=[N+]([O-])c1ccc(O)cc1
2680,0.026474482758620743,1.61,1.5835255172413794,O=S(O)c1ccc(Cl)cc1
2681,0.11062466666666726,1.208,1.3186246666666672,COc1ccc(C(=O)O)cc1
2682,0.07737999999999945,1.072,0.9946200000000006,CN(C)c1ccc(C=O)cc1
2683,0.054216129032257365,1.127,1.0727838709677426,CCc1ccc([N+](=O)[O-])cc1
2684,0.07172466666666644,1.33,1.2582753333333336,O=[N+]([O-])c1ccc(CCl)cc1
2685,0.0427759999999997,1.26,1.2172240000000003,CNc1ccc([N+](=O)[O-])cc1
2686,0.04601172413793053,1.419,1.3729882758620695,NNc1ccc([N+](=O)[O-])cc1
2687,0.006982857142856291,0.857,0.8500171428571437,CC(C)c1ccc(C(C)C)cc1
2688,0.031209999999999516,1.4269999999999998,1.3957900000000003,O=C(Cl)c1ccc(C(=O)Cl)cc1
2689,0.15132000000000034,1.51,1.6613200000000004,O=C(O)c1ccc(C(=O)O)cc1
2690,0.16515142857142817,1.486,1.3208485714285718,O=[N+]([O-])c1ccc([N+](=O)[O-])cc1
2691,0.17782758620689698,1.551,1.728827586206897,O=C(O)c1ccc(C(=O)O)nc1
2692,0.054261818181817745,1.27,1.2157381818181823,O=[N+]([O-])c1ccc(CCO)cc1
2693,0.10489230769230806,1.528,1.423107692307692,O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2)cc1
2694,0.05231483870967801,0.884,0.831685161290322,CCN(CC)CCO
2695,0.00923615384615406,1.4380000000000002,1.4472361538461542,BrCc1ccccc1
2696,0.04598285714285755,0.8959999999999999,0.8500171428571424,C=CC1CC=CCC1
2697,0.03334461538461497,0.865,0.898344615384615,CCc1ccccc1
2698,0.051726666666666254,0.903,0.9547266666666663,C=Cc1ccccc1
2699,0.03768695652173881,0.968,1.0056869565217388,C=Cc1ccncc1
2700,0.0029727999999995536,0.94,0.9429727999999995,N#CC1CC=CCC1
2701,0.04969759999999912,0.9790000000000001,1.0286975999999992,NCc1ccccc1
2702,0.048346666666666094,1.032,1.0803466666666661,N#Cc1ccccc1
2703,0.025231999999999477,1.12,1.1452319999999996,N#Cc1ccncc1
2704,0.0005039999999993938,0.9129999999999999,0.9135039999999993,OCC1CCCCC1
2705,0.00791076923076961,0.94,0.9320892307692303,O=CC1CC=CCC1
2706,0.03439999999999954,1.047,1.0813999999999995,OCc1ccccc1
2707,0.012239999999999363,1.0490000000000002,1.0612399999999995,O=Cc1ccccc1
2708,0.007009230769231323,1.058,1.0509907692307687,SCc1ccccc1
2709,0.014726956521738499,1.124,1.1387269565217386,OCc1cccnc1
2710,0.04655999999999949,1.125,1.1715599999999995,NNc1ccccc1
2711,0.09413333333333407,1.1,1.005866666666666,ON=C1CCCCC1
2712,0.019620869565216692,1.214,1.2336208695652167,ONc1ccccc1
2713,0.038283333333333,0.953,0.991283333333333,COc1ccccc1
2714,0.020990769230768702,1.03,1.0509907692307687,CSc1ccccc1
2715,0.03768695652173881,0.968,1.0056869565217388,C=Cc1ccccn1
2716,0.025231999999999477,1.12,1.1452319999999996,N#Cc1ccccn1
2717,0.005972799999999556,0.937,0.9429727999999996,CCc1ccccn1
2718,0.12316000000000038,1.151,1.0278399999999996,O=CC1CCC=CO1
2719,0.03925103448275902,0.9129999999999999,0.8737489655172409,CCN1CCOCC1
2720,0.026857931034481974,0.97,0.996857931034482,C1CN2CCC1CC2
2721,0.03154928571428517,0.897,0.9285492857142852,C=Cc1cccc(C)c1
2722,0.03889379310344776,0.9640000000000001,1.0028937931034478,Cc1cccc(CN)c1
2723,0.009116428571429136,0.9690000000000001,0.959883571428571,COc1cccc(C)c1
2724,0.01947333333333412,0.982,1.001473333333334,CC(C)(O)Cc1ccccc1
2725,0.12179375000000037,1.385,1.5067937500000004,O=S(=O)(O)Cc1ccccc1
2726,0.13330540540540614,1.32,1.4533054054054062,O=S(=O)(O)NC1CCCCC1
2727,0.054971162790697026,1.611,1.665971162790697,Clc1nc(Cl)nc(Nc2ccccc2Cl)n1
2728,0.06689215189873554,0.862,0.7951078481012644,CCCCC(CC)CN(CCO)CC(CC)CCCC
2729,0.11386800000000052,1.21,1.3238680000000005,Clc1cccc(Nc2ccccc2)c1
2730,0.10492679245283076,1.534,1.4290732075471693,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
2731,0.10680761904761837,1.226,1.1191923809523816,CC(C)OC(=O)Nc1cccc(Cl)c1
2732,0.5588333333333328,1.8,1.2411666666666672,O=NN1CN2CN(C1)CN(N=O)C2
2733,0.13215822222222218,1.3940000000000001,1.261841777777778,O=C(Nc1cccc(Cl)c1)OCC#CCCl
2734,0.10522499999999924,0.885,0.7797750000000008,CCCC(CC(OCC)OCC)OCC
2735,0.034717647058823076,1.11,1.075282352941177,C=CCOc1nc(OCC=C)nc(OCC=C)n1
2736,0.008950624999999546,1.014,1.0050493750000005,CC(C=O)=Cc1ccccc1
2737,0.03370697674418699,0.833,0.866706976744187,CNC(C)CC1CCCCC1
2738,0.022533124999999377,1.055,1.0324668750000006,COC(=O)Cc1ccccc1
2739,0.1185066666666661,1.122,1.003493333333334,CN(C)C(=O)Nc1ccccc1
2740,0.03470199999999912,0.96,0.9252980000000008,C=C(C)C(=O)OC1CCCCC1
2741,0.04167368421052553,1.004,0.9623263157894745,COC(Cc1ccccc1)OC
2742,0.0063066666666660165,1.101,1.094693333333334,c1ccc(CC2OCCO2)cc1
2743,0.0965470000000006,1.101,1.1975470000000006,Oc1ccc(Cc2ccccc2)cc1
2744,0.19969400000000048,1.09,1.2896940000000006,Nc1ccc(Nc2ccccc2)cc1
2745,0.07164199999999998,1.423,1.494642,Brc1ccc(Oc2ccccc2)cc1
2746,0.022079565217391517,1.37,1.3920795652173916,Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
2747,0.061285000000000034,1.19,1.251285,O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
2748,0.09058244897959256,1.126,1.2165824489795924,COc1ccc(Nc2ccc(OC)cc2)cc1
2749,0.13266230769230858,1.0859999999999999,1.2186623076923084,CC(C)Nc1ccc(Nc2ccccc2)cc1
2750,0.09182000000000068,1.067,1.1588200000000006,CC(C)Oc1ccc(Nc2ccccc2)cc1
2751,0.06343090909090932,1.23,1.2934309090909093,Clc1ccc(Cc2ccc(Cl)cc2)cc1
2752,0.09986809523809548,1.26,1.3598680952380955,Nc1ccc(Oc2ccc(Cl)cc2)cc1
2753,0.06656210526315842,0.996,1.0625621052631584,c1ccc(Cc2ccccc2)cc1
2754,0.05368864864864897,1.044,1.097688648648649,c1ccc(Cc2ccccn2)cc1
2755,0.05012204081632765,0.912,0.9621220408163277,C1CCC(NC2CCCCC2)CC1
2756,0.009702400000000777,0.971,0.9807024000000008,CCCCCC(=Cc1ccccc1)CO
2757,0.1679741935483865,1.121,1.2889741935483865,c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1
2758,0.20636054054053998,1.26,1.05363945945946,CC(=O)CC(=O)Nc1ccccc1
2759,0.011056216216216663,1.33,1.3410562162162167,N=C(N)NC(=N)Nc1ccccc1
2760,0.028092173913043972,1.069,1.097092173913044,O=C(Cc1ccccc1)Cc1ccccc1
2761,0.21455644444444477,1.1,1.3145564444444449,N=C(Nc1ccccc1)Nc1ccccc1
2762,0.09126181818181789,1.249,1.1577381818181822,O=C(Nc1ccccc1)Nc1ccccc1
2763,0.07588571428571411,1.3,1.224114285714286,O=C(Oc1ccccc1)Oc1ccccc1
2764,0.024709999999999344,0.986,0.9612900000000006,CC(C)COC(=O)Cc1ccccc1
2765,0.015624999999999556,1.147,1.1313750000000005,O=C(Cc1ccccc1)OCc1ccccc1
2766,0.010115555555555877,1.129,1.1391155555555559,COc1ccc(COC(=O)Cc2ccccc2)cc1
2767,0.03566625000000101,0.972,0.936333749999999,CC(C)=CCCC(C)=CCOC(=O)Cc1ccccc1
2768,0.011982857142856296,0.862,0.8500171428571437,CCc1cc(CC)cc(CC)c1
2769,0.02634545454545456,0.9570000000000001,0.9833454545454546,CCNc1cccc(C)c1
2770,0.005807999999999369,1.2229999999999999,1.2171920000000005,CC(=O)Oc1cccc(O)c1
2771,0.0983875000000003,1.4780000000000002,1.5763875000000005,O=C(O)Cc1ccc(O)c(O)c1
2772,0.05630551724137933,1.37,1.4263055172413794,O=C=Nc1ccc(Cl)c(Cl)c1
2773,0.03128000000000042,0.838,0.8692800000000004,CNC(C)CC1CCCC1
2774,0.0012490322580649416,1.386,1.3872490322580648,ClCc1ccc(Cl)c(Cl)c1
2775,0.09978421052631514,0.9640000000000001,0.8642157894736849,COC(CC(OC)OC)OC
2776,0.10650454545454457,0.826,0.7194954545454554,CCN(CC)CN(CC)CC
2777,0.12418888888888646,1.013,1.1371888888888864,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
2778,0.07810243902438974,0.777,0.6988975609756103,CCCN(CCC)CCC
2779,0.06273142857142755,1.171,1.1082685714285725,OCCN(CCO)CCO
2780,0.16815909090909043,1.16,0.9918409090909095,CC(=O)OCC(COC(C)=O)OC(C)=O
2781,0.0461268292682917,0.99,0.9438731707317083,CCCCN(CCO)CCO
2782,0.06180851063829684,0.873,0.8111914893617032,CCCCN(CCO)CCCC
2783,0.09254716981131983,0.792,0.6994528301886802,CCCCN(CCCC)CCCC
2784,0.038625769230768214,0.8270000000000001,0.7883742307692319,CCCCN(CCCC)CCCN
2785,0.09395584415584435,0.794,0.7000441558441557,CCCCCCN(CCCCCC)CCCCCC
2786,0.01662774193548322,1.199,1.1823722580645168,O=C(Cl)C=Cc1ccccc1
2787,0.0760237837837846,0.892,0.9680237837837846,CC(C)NCc1ccccc1
2788,0.10465935483870914,1.275,1.1703406451612908,NC(=O)NNc1ccccc1
2789,0.08896363636363558,0.872,0.7830363636363644,CCCCC(CC)COC(C)=O
2790,0.07978695652173828,0.8809999999999999,0.8012130434782616,C=CC(=O)OCC(CC)CCCC
2791,0.07956238095238155,1.16,1.2395623809523815,Oc1ccc(OCc2ccccc2)cc1
2792,0.025979999999998782,1.32,1.3459799999999988,Clc1ccc(CSc2ccc(Cl)cc2)cc1
2793,0.1585395348837213,1.23,1.3885395348837213,Nc1ccc(N=Nc2ccc(O)cc2)cc1
2794,0.1395446808510652,0.9279999999999999,0.7884553191489347,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
2795,0.14040566037736002,0.919,0.77859433962264,CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC
2796,0.00972949999999928,0.99,0.9802705000000007,CC(C)C(=O)OCc1ccccc1
2797,0.027520000000000433,1.014,1.0415200000000004,c1ccc(CCc2ccccc2)cc1
2798,0.09309853658536649,1.069,1.1620985365853664,c1ccc(CNc2ccccc2)cc1
2799,0.13090105263157925,1.02,1.1509010526315793,c1ccc(N=Nc2ccccc2)cc1
2800,0.14818999999999938,1.33,1.1818100000000007,C1CN(SSN2CCOCC2)CCO1
2801,0.034807894736841316,1.055,1.0201921052631586,CCOC(=O)C=Cc1ccccc1
2802,0.038709999999999356,1.0,0.9612900000000006,CC(C)CC(=O)OCc1ccccc1
2803,0.026531111111110395,1.03,1.0034688888888896,CC(=O)OCCc1ccccc1
2804,0.04144545454545501,1.04,1.081445454545455,c1ccc(COCc2ccccc2)cc1
2805,0.036709999999999354,0.998,0.9612900000000006,CCCC(=O)OCCc1ccccc1
2806,0.013391111111111575,1.1079999999999999,1.1213911111111114,O=C(C=Cc1ccccc1)OCCc1ccccc1
2807,0.035494285714285145,1.032,0.9965057142857149,CCC(=O)OCC=Cc1ccccc1
2808,0.03106130434782539,1.008,0.9769386956521746,CC(C)C(=O)OCC=Cc1ccccc1
2809,0.008863999999999317,1.3659999999999999,1.3571360000000006,BrCCc1ccccc1
2810,0.0017657142857137043,1.44,1.4382342857142862,BrC=Cc1ccccc1
2811,0.019429999999999503,0.862,0.8814299999999995,CCCc1ccccc1
2812,0.06389379310344756,0.9390000000000001,1.0028937931034476,CNCc1ccccc1
2813,0.03989379310344765,0.963,1.0028937931034476,CCNc1ccccc1
2814,0.07397680000000029,1.14,1.0660231999999996,O=CNc1ccccc1
2815,0.1394373913043474,1.0,1.1394373913043474,O=C=Nc1ccccc1
2816,0.06088080000000029,1.1288,1.1896808000000003,S=C=Nc1ccccc1
2817,0.019883571428571,0.94,0.959883571428571,CCOc1ccccc1
2818,0.0017111111111105526,1.093,1.0947111111111105,OCCc1ccccn1
2819,0.04580187499999977,1.012,1.0578018749999998,OCCN1CCNCC1
2820,0.03102799999999961,1.015,0.9839720000000003,CC(=O)Cc1ccccc1
2821,0.01279724137931093,1.16,1.1727972413793109,O=C(Cl)Cc1ccccc1
2822,0.09925000000000073,1.165,1.2642500000000008,O=C(O)Cc1ccccc1
2823,0.0014000000000001789,0.9,0.9014000000000002,CN(C)Cc1ccccc1
2824,0.0776027586206891,1.103,1.0253972413793109,CC(=O)Nc1ccccc1
2825,0.02525733333333391,1.294,1.319257333333334,NC(=S)Nc1ccccc1
2826,0.07869032258064479,1.249,1.1703096774193553,CC(=O)Nc1ccc(O)cc1
2827,0.03993652173912954,0.95,0.9100634782608704,CC(C=O)Cc1ccc(C(C)C)cc1
2828,0.09175764705882394,1.179,1.270757647058824,COc1ccc(CC(=O)O)cc1
2829,0.020218787878788502,1.4069999999999998,1.4272187878787883,O=C(O)Cc1ccc([N+](=O)[O-])cc1
2830,0.17423941176470525,1.34,1.1657605882352948,CC(=O)Nc1ccc([N+](=O)[O-])cc1
2831,0.03942153846153884,1.26,1.2994215384615388,O=C=Nc1ccc(Cl)cc1
2832,0.03602378378378457,0.932,0.9680237837837846,CCCCc1ccc(N)cc1
2833,0.1667937500000003,1.34,1.5067937500000004,Cc1ccc(S(=O)(=O)O)cc1
2834,0.05259199999999897,0.89,0.837408000000001,CN(C)CCN1CCN(C)CC1
2835,0.06572949999999933,1.046,0.9802705000000007,COc1ccc(CCC(C)=O)cc1
2836,0.033494285714285144,1.03,0.9965057142857149,CCC(=O)C=Cc1ccc(OC)cc1
2837,0.06628370370370296,1.0859999999999999,1.019716296296297,CCOCCOC(=O)C=Cc1ccc(OC)cc1
2838,0.022982777777776908,0.941,0.918017222222223,CCCc1ccc(OC)cc1
2839,0.0290264705882346,0.988,0.9589735294117654,CC=Cc1ccc(OC)cc1
2840,0.008518064516128243,1.053,1.0444819354838717,COc1ccc(CC#N)cc1
2841,0.06089529411764616,0.981,0.9201047058823538,CCCCC1CCC(=O)O1
2842,0.008495294117647267,0.86,0.8684952941176473,CCCCc1ccccc1
2843,0.0019333333333337865,1.0290000000000001,1.030933333333334,ClCCCc1ccccc1
2844,0.026027999999999718,1.01,0.9839720000000003,O=CCCc1ccccc1
2845,0.029424000000000117,1.044,1.0734240000000002,OCC=Cc1ccccc1
2846,0.051539473684209636,0.956,0.9044605263157903,CCCCCC1CCC(=O)O1
2847,0.021533124999999487,1.054,1.0324668750000006,O=COCCc1ccccc1
2848,0.029531111111110286,1.033,1.0034688888888896,O=COCCCc1ccccc1
2849,0.026548235294116873,1.0759999999999998,1.049451764705883,O=COCC=Cc1ccccc1
2850,0.06116565217391212,0.9425,0.8813343478260879,CCCCCCCC1CCC(=O)O1
2851,0.0013140000000004814,1.092,1.0933140000000006,OCCOCCOc1ccccc1
2852,0.029646896551723256,0.858,0.8283531034482767,CCCCCCCCCCc1ccccc1
2853,0.020904324324324763,0.7894,0.7684956756756752,CCCCC(CC)CN
2854,0.025143888888889188,0.821,0.7958561111111108,CCCCC(CC)CO
2855,0.024119444444444804,0.82,0.7958805555555551,CCN(CC)CCCN
2856,0.015378000000000114,1.13,1.145378,OCC1CCC(CO)O1
2857,0.01086399999999954,1.368,1.3571360000000006,Cc1ccc(CBr)cc1
2858,0.012719310344828205,1.054,1.0667193103448283,Cc1ccc(CCl)cc1
2859,0.005243571428571681,1.26,1.2652435714285717,ClCc1ccc(Cl)cc1
2860,0.05089379310344777,0.9520000000000001,1.0028937931034478,Cc1ccc(CN)cc1
2861,0.04992879999999966,0.981,1.0309287999999996,Cc1ccc(C#N)cc1
2862,0.05372285714285763,1.16,1.2137228571428575,NCc1ccc(Cl)cc1
2863,0.0016623076923074631,1.015,1.0166623076923074,Cc1ccc(C=O)cc1
2864,0.005992799999999354,1.2429999999999999,1.2370072000000005,O=Cc1ccc(Cl)cc1
2865,0.07844114285714221,0.794,0.8724411428571422,CCC1CCC(C)NC1
2866,0.0003193103448271284,0.919,0.9193193103448272,CCc1ccc(C)nc1
2867,0.05463652173913003,1.23,1.28463652173913,O=Nc1ccc(O)cc1
2868,0.02656857142857172,1.443,1.4695685714285718,COc1ccc(Br)cc1
2869,0.030711111111110467,1.064,1.0947111111111105,COc1ccc(N)cc1
2870,0.03319034482758676,1.119,1.1521903448275868,CSc1ccc(N)cc1
2871,0.04873999999999956,1.43,1.3812600000000004,O=C(O)C=Cc1c[nH]cn1
2872,0.003495294117647263,0.865,0.8684952941176473,CCc1ccc(CC)cc1
2873,0.0039791999999998495,1.15,1.1539791999999998,N#Cc1ccc(C=O)cc1
2874,0.03754555555555661,1.004,1.0415455555555566,OCC1CCC(CO)CC1
2875,0.061260000000000314,1.32,1.3812600000000004,ON=C1C=CC(=NO)C=C1
2876,0.05232499999999973,1.3,1.2476750000000003,O=Nc1ccc(N=O)cc1
2877,0.007671999999999457,1.113,1.1053280000000005,COc1ccc(CO)cc1
2878,0.09389268292682851,0.861,0.7671073170731715,CCN(CC)CCCC(C)=O
2879,0.09859111111111041,0.922,0.8234088888888896,C=C(C)C(=O)OCCN(CC)CC
2880,0.05907933333333393,0.9990000000000001,0.9399206666666662,CCCC1CCC(=O)O1
2881,0.03841714285714537,0.92,0.8815828571428547,CCCCCCCCCCCCCCCCCC1=NCCN1
2882,0.021180714285714886,0.8240000000000001,0.8028192857142852,CCCC(C)CO
2883,0.07995789473684223,1.123,1.0430421052631578,COC(=O)CC#N
2884,0.10931666666666628,1.501,1.3916833333333336,CCOC(=O)CBr
2885,0.0398916666666671,0.8909999999999999,0.8511083333333328,CCOC(=O)CC
2886,0.053339130434783,1.119,1.065660869565217,CCOC(=O)CCl
2887,0.06729565217391353,0.9640000000000001,0.8967043478260865,CCOC(=O)NC
2888,0.006866666666667243,0.775,0.7681333333333328,CCC(C)CC(C)N
2889,0.044746666666667156,0.8059999999999999,0.7612533333333328,CCC(C)CC(C)=O
2890,0.0676571428571422,0.9279999999999999,0.9956571428571421,CCC(C)CC(=O)O
2891,0.07136666666666713,1.0390000000000001,0.967633333333333,COC(=O)CC(C)=O
2892,0.053285714285714825,0.883,0.8297142857142852,CCC(C)OC(C)=O
2893,0.08431111111111034,1.0959999999999999,1.0116888888888895,CC(C)OC(=O)CCl
2894,0.1531142857142851,1.1159999999999999,0.9628857142857148,CCOC(=O)CC(=O)CC(=O)OCC
2895,0.1178294117647054,1.06,0.9421705882352946,CCOC(=O)CC(=O)OCC
2896,0.04028571428571481,0.87,0.8297142857142852,CCCC(=O)OCC
2897,0.0688559999999998,0.9890000000000001,1.057856,CCNC(=S)NCC
2898,0.06338260869565249,1.047,0.9836173913043474,CCOC(=O)CC#N
2899,0.05216000000000054,0.84,0.7878399999999994,CCOC(C)OCC
2900,0.0672923076923082,0.976,0.9087076923076918,CCOC(=O)OCC
2901,0.06481517241379375,1.051,0.9861848275862062,CN(CCO)CCO
2902,0.08795555555555601,1.01,0.922044444444444,O=C1CCCCCN1
2903,0.05933125000000028,0.873,0.8136687499999997,CCCOC(=O)CCC
2904,0.03314571428571367,1.014,1.0471457142857137,Cc1ccc(O)c(C)c1
2905,0.06981111111111038,0.871,0.8011888888888896,CCC(=O)OCCC(C)C
2906,0.12865217391304284,1.008,0.8793478260869572,CCCC(=O)OCCOC(=O)CCC
2907,0.12596923076923017,1.004,0.8780307692307698,CCCCOC(=O)C=CC(=O)OCCCC
2908,0.021153846153845413,0.915,0.8938461538461546,CN(CCCN)CCCN
2909,0.09578695652173841,0.897,0.8012130434782616,CC(C)=CCCC(C)CCOC=O
2910,0.09058148148148071,0.877,0.7864185185185193,C=C(C)CCCC(C)CCOC(=O)CC
2911,0.047606562500000504,0.977,0.9293934374999995,O=C1CCCCCCCCCCCC(=O)OCCO1
2912,0.12858709677419322,0.9620000000000001,0.8334129032258069,CCCCOC(=O)CCCCC(=O)OCCCC
2913,0.07914791666666832,0.9329999999999999,0.8538520833333316,CCCCCCCCCCCCCCCCCC(=O)OCCOCCO
2914,0.033117971014491654,0.8029999999999999,0.7698820289855083,CCCCC(CC)CNCC(CC)CCCC
2915,0.03257499999999902,0.8240000000000001,0.791425000000001,CC(C)CCCC(C)CCO
2916,0.035448095238094335,0.8540000000000001,0.8185519047619058,CC(C)=CCCC(C)CCO
2917,0.07873499999999922,0.85,0.7712650000000008,CC(C)=CCCC(C)CC=O
2918,0.01860849999999914,0.867,0.8483915000000009,CC(C)=CCCC(C)=CCO
2919,0.027608499999999037,0.8759999999999999,0.8483915000000009,CC(C)=CCCC(C)=CCO
2920,0.06879499999999916,0.86,0.7912050000000008,CCCC(=O)OCCC(C)C
2921,0.09477142857142784,0.8959999999999999,0.8012285714285721,CCCC(=O)OCC=C(C)CCC=C(C)C
2922,0.07679499999999917,0.868,0.7912050000000008,CCCCCCC(=O)OCC
2923,0.08812777777777725,0.9670000000000001,0.8788722222222228,CCCC(=O)OC(=O)CCC
2924,0.08496363636363558,0.868,0.7830363636363644,CCCCCCCC(=O)OCC
2925,0.10174666666666587,0.863,0.7612533333333341,CCCCCCCCCCCC(=O)OCC
2926,0.05774666666666728,0.8190000000000001,0.7612533333333328,CCCCC(=O)CC
2927,0.06012769230769255,1.936,1.9961276923076925,Brc1ccc(Br)cc1
2928,0.05723615384615455,1.39,1.4472361538461544,Cc1ccc(Br)cc1
2929,0.03380400000000017,1.651,1.6848040000000002,Clc1ccc(Br)cc1
2930,0.05744000000000016,1.594,1.6514400000000002,Nc1ccc(Br)cc1
2931,0.10990999999999973,1.84,1.7300900000000003,Oc1ccc(Br)cc1
2932,0.03895679999999979,1.075,1.1139567999999997,Cc1ccc(Cl)cc1
2933,0.04739999999999944,1.034,1.0813999999999995,Cc1ccc(O)cc1
2934,0.050536666666666896,1.297,1.3475366666666668,Clc1ccc(Cl)cc1
2935,0.04573999999999945,1.23,1.2757399999999994,Nc1ccc(Cl)cc1
2936,0.054474782608695316,1.287,1.3414747826086952,Oc1ccc(Cl)cc1
2937,0.02155999999999958,1.15,1.1715599999999995,Nc1ccc(N)cc1
2938,0.06694400000000034,1.256,1.1890559999999997,O=C1C=CC(=O)C=C1
2939,0.0008823076923081263,1.599,1.599882307692308,Sc1ccc(Br)cc1
2940,0.0047088000000004016,1.268,1.2727088000000004,Sc1ccc(Cl)cc1
2941,0.16566399999999948,0.8240000000000001,0.9896639999999995,CC1CNC(C)CN1
2942,0.031742962962963084,1.2309999999999999,1.262742962962963,NCC(=O)CCC(=O)O
2943,0.03552666666666715,0.89,0.8544733333333329,C=CC(=O)OCC(C)C
2944,0.11171999999999926,1.0859999999999999,0.9742800000000006,COC(=O)CCC(=O)OC
2945,0.06779411764705934,0.8220000000000001,0.7542058823529407,CCCCCC(=O)CC
2946,0.018828124999999973,1.109,1.090171875,OCCCCC(O)CO
2947,0.07033125000000029,0.884,0.8136687499999997,CCCCCC(=O)OC
2948,0.04498400000000036,1.046,1.0010159999999997,C=CC(=O)OCCC#N
2949,0.05396666666666616,0.833,0.7790333333333338,CC(C)=CCCC(C)C=O
2950,0.06881111111111038,0.87,0.8011888888888896,CCCCCCC(=O)OC
2951,0.023062500000000652,0.878,0.9010625000000007,C=CC(=O)OCCOCC
2952,0.1950473684210523,1.411,1.2159526315789477,O=C(Cl)OCCOCCOC(=O)Cl
2953,0.1320222222222216,0.985,0.8529777777777784,COC(=O)CCCCCCCCC(=O)OC
2954,0.06653600000000082,1.06,0.9934639999999992,C=CC1CCC2OC2C1
2955,0.0013077777777773525,0.88,0.8813077777777774,CCC1CO1
2956,0.04484846153846189,1.129,1.0841515384615381,C=CC(=O)OCC1CO1
2957,0.0004626666666671664,1.042,1.0424626666666672,C=C(C)C(=O)OCC1CO1
2958,0.08564444444444419,2.173,2.087355555555556,BrCCBr
2959,0.018588888888888322,1.348,1.3665888888888884,CCCBr
2960,0.1142124999999996,1.3980000000000001,1.5122124999999997,C=CCBr
2961,0.11344285714285696,1.5859999999999999,1.6994428571428568,C#CCBr
2962,0.1394000000000002,0.795,0.9344000000000002,C=CC=O
2963,0.02026666666666621,0.826,0.8462666666666662,CCCS
2964,0.022188235294118064,1.665,1.687188235294118,ClCCBr
2965,0.06399999999999961,1.173,1.2369999999999997,ClCCCl
2966,0.020127999999999924,1.2009999999999998,1.180872,OCCCl
2967,0.09053170731707261,1.749,1.6584682926829275,CCCI
2968,0.04197882352941218,0.723,0.7649788235294122,CCCN
2969,0.07440800000000036,0.763,0.8374080000000004,C=CCN
2970,0.07738461538461561,0.77,0.8473846153846156,CCC#N
2971,0.16680000000000017,0.7979999999999999,0.9648000000000001,C=CC#N
2972,0.12029999999999985,1.138,1.2582999999999998,N#CCCl
2973,0.0035000000000001696,0.898,0.9015000000000002,NCCN
2974,0.05404000000000009,1.087,1.14104,N#CCO
2975,0.08384000000000025,0.9440000000000001,1.0278400000000003,C#CCO
2976,0.09066153846153835,1.117,1.2076615384615383,O=CCCl
2977,0.032977142857142594,1.097,1.0640228571428574,OCCO
2978,0.12872000000000017,1.032,1.1607200000000002,O=CC=O
2979,0.03061230769230794,0.9690000000000001,0.999612307692308,CC=NO
2980,0.013519999999999754,1.06,1.0735199999999998,COCCl
2981,0.08086666666666675,0.92,1.0008666666666668,COC=O
2982,0.029553043478260266,1.494,1.5235530434782603,NCCS(=O)(=O)O
2983,0.3248666666666662,1.625,1.3001333333333338,C=CC[Si](Cl)(Cl)Cl
2984,0.0196500000000005,0.721,0.7013499999999995,C=C(C)CC(C)(C)C
2985,0.026650000000000507,0.728,0.7013499999999995,CC(C)=CC(C)(C)C
2986,0.023407999999999207,0.922,0.9454079999999992,CC(O)CC(C)(C)O
2987,0.03650432432432482,0.805,0.7684956756756752,CC(C)(C)CC(C)(C)N
2988,0.06700526315789401,0.8370000000000001,0.7699947368421061,CC(C)(C)SC(C)(C)C
2989,0.025373529411765072,0.855,0.8296264705882349,CC(C)(C)CC1(C)CO1
2990,0.20434827586207027,1.205,1.0006517241379298,CCOP(=O)(OCC)OP(=O)(OCC)OCC
2991,0.024771428571429333,0.82,0.8447714285714293,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
2992,0.00830576923077031,0.8909999999999999,0.8826942307692296,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
2993,0.08135483870967664,1.053,0.9716451612903233,CC(C)(C)OC(=O)CCl
2994,0.09403829787233964,1.078,0.9839617021276604,CCCCOP(=O)(O)OCCCC
2995,0.12330666666666734,1.32,1.4433066666666674,CNCCS(=O)(=O)O
2996,0.06733125000000018,0.8809999999999999,0.8136687499999997,COC(C)(C)CC(C)=O
2997,0.07994000000000001,0.961,0.88106,CC(=O)OOC(C)(C)C
2998,0.024713513513512808,1.136,1.111286486486487,CCCCC[Si](Cl)(Cl)Cl
2999,0.05065999999999915,0.912,0.8613400000000009,CC(CC=O)CCCC(C)(C)O
3000,0.11910769230769191,1.78,1.6608923076923081,CC(Br)CCBr
3001,0.09909999999999908,1.261,1.1619000000000008,CC(C)CCBr
3002,0.010092307692308178,0.6729999999999999,0.6629076923076918,CCCC(C)C
3003,0.027232000000000478,0.88,0.8527679999999995,CC(C)CCCl
3004,0.010060799999999537,0.757,0.7670607999999995,CC(C)CCN
3005,0.015179999999999527,0.826,0.8411799999999995,CC(C)=CC=O
3006,0.017850909090909584,1.001,0.9831490909090903,CC(O)CCO
3007,0.07027199999999933,0.987,1.0572719999999993,CCCC(=O)O
3008,0.12086666666666601,1.0270000000000001,1.1478666666666661,CC=CC(=O)O
3009,0.10082947368421014,1.27,1.3708294736842102,O=C(O)CCCl
3010,0.053466666666667106,0.95,0.8965333333333328,CN(C)CCCl
3011,0.044375652173913704,0.897,0.8526243478260863,CN(C)CCO
3012,0.05516842105263198,0.993,0.937831578947368,CCC[N+](=O)[O-]
3013,0.02655555555555511,0.93,0.9565555555555552,C=COC(C)=O
3014,0.022966666666667246,0.691,0.6680333333333327,CC(C)CC(C)C
3015,0.050671034482758004,0.7170000000000001,0.7676710344827581,CC(C)CC(C)N
3016,0.027330769230769714,0.7978,0.7704692307692302,CC(=O)CC(C)C
3017,0.008180714285714763,0.8109999999999999,0.8028192857142852,CC(C)CC(C)O
3018,0.04036800000000029,1.005,0.9646319999999996,CC(C)CC(=O)Cl
3019,0.0036037037037032205,0.8370000000000001,0.8406037037037033,CC(O)CN(C)C
3020,0.028164285714286197,0.758,0.7298357142857138,CC(C)OC(C)C
3021,0.0368916666666671,0.888,0.8511083333333329,CC(=O)OC(C)C
3022,0.0038454545454549294,0.914,0.9101545454545451,C=C(C)OC(C)=O
3023,0.050339130434782664,1.1159999999999999,1.0656608695652172,CC(C)OC(=O)Cl
3024,0.05211000000000032,1.073,1.0208899999999996,CC(=O)OC(C)=O
3025,0.0307713043478266,0.9790000000000001,0.9482286956521735,CC1CCC(=O)N1
3026,0.04883000000000037,1.05,1.0011699999999997,CC1CCC(=O)O1
3027,0.15188555555555583,1.375,1.2231144444444442,O=C1CCC(=O)O1
3028,0.04602100000000031,1.169,1.1229789999999997,CC1COC(=O)O1
3029,0.044127692307692534,1.952,1.9961276923076925,Brc1cccc(Br)c1
3030,0.0548040000000003,1.63,1.6848040000000002,Clc1cccc(Br)c1
3031,0.02834461538461497,0.87,0.898344615384615,Cc1cccc(C)c1
3032,0.0019907692307685743,1.0490000000000002,1.0509907692307687,Cc1cccc(S)c1
3033,0.04195679999999968,1.072,1.1139567999999997,Cc1cccc(Cl)c1
3034,0.05973999999999946,1.216,1.2757399999999994,Nc1cccc(Cl)c1
3035,0.12347478260869527,1.218,1.3414747826086952,Oc1cccc(Cl)c1
3036,0.02155999999999958,1.15,1.1715599999999995,Nc1cccc(N)c1
3037,0.015972799999999565,0.927,0.9429727999999996,Cc1ccnc(C)c1
3038,0.01777279999999959,0.9252,0.9429727999999996,Cc1cccc(C)n1
3039,0.00568000000000024,0.997,0.9913199999999998,Cc1cncc(C)n1
3040,0.11900000000000022,1.26,1.1409999999999998,O=C1CCCC(=O)O1
3041,0.03372666666666657,0.9209999999999999,0.9547266666666665,C=Cc1cccc(C=C)c1
3042,0.30083399999999927,1.27,0.9691660000000007,CC1OC(C)OC(C)OC(C)O1
3043,0.04933125000000027,0.863,0.8136687499999997,CCOC(=O)CC(C)C
3044,0.07794000000000012,0.9590000000000001,0.88106,COCC(C)OC(C)=O
3045,0.012429999999999386,0.8690000000000001,0.8814299999999995,Cc1cc(C)cc(C)c1
3046,0.030893793103447864,0.972,1.0028937931034478,Cc1cc(C)cc(N)c1
3047,0.030473333333333352,1.4480000000000002,1.4784733333333335,Clc1cc(Cl)cc(Cl)c1
3048,0.016705000000000858,1.4880000000000002,1.4712949999999994,Oc1cc(O)cc(O)c1
3049,0.00231931034482713,0.917,0.9193193103448272,Cc1cc(C)nc(C)c1
3050,0.06654749999999976,1.757,1.6904525000000001,Clc1nc(Cl)nc(Cl)n1
3051,0.1895650000000002,1.661,1.4714349999999998,Nc1nc(N)nc(N)n1
3052,0.01558099999999929,0.809,0.7934190000000008,CC(C)CC(O)CC(C)C
3053,0.0593578947368415,0.8079999999999999,0.7486421052631584,CC(C)CC(=O)CC(C)C
3054,0.05881111111111037,0.86,0.8011888888888896,CC(=O)OC(C)CC(C)C
3055,0.04282999999999948,1.324,1.2811700000000006,BrC1CCCCC1
3056,0.08410000000000051,1.486,1.5701000000000005,Brc1ccccc1
3057,0.005515000000000492,0.777,0.7714849999999995,CC1CCCCC1
3058,0.04940999999999951,0.872,0.9214099999999995,Cc1ccccc1
3059,0.02563714285714258,0.95,0.9756371428571425,Cc1ccncc1
3060,0.07168952380952343,1.1075,1.1791895238095234,Clc1ccccc1
3061,0.012573333333332548,0.8690000000000001,0.8815733333333327,NC1CCCCC1
3062,0.043436923076923706,0.968,0.9245630769230763,OC1CCCCC1
3063,0.04733750000000059,0.9470000000000001,0.8996624999999995,O=C1CCCCC1
3064,0.0593559999999993,1.07,1.1293559999999994,Oc1ccccc1
3065,0.022809999999999553,1.079,1.1018099999999995,Sc1ccccc1
3066,0.018637142857142464,0.9570000000000001,0.9756371428571425,Cc1cccnc1
3067,0.042599999999999416,0.882,0.9245999999999994,CN1CCNCC1
3068,0.0408888000000005,0.9309999999999999,0.8901111999999994,CN1CCOCC1
3069,0.05721714285714308,1.598,1.6552171428571432,Brc1ccccn1
3070,0.03757333333333268,0.8440000000000001,0.8815733333333328,CC1CCCCN1
3071,0.03563714285714259,0.94,0.9756371428571425,Cc1ccccn1
3072,0.1566499999999995,0.845,1.0016499999999995,CC1CNCCN1
3073,0.014286999999999939,1.021,1.0352869999999998,Cc1cnccn1
3074,0.049016999999999866,1.2,1.2490169999999998,Clc1ccccn1
3075,0.13937419354838843,1.063,0.9236258064516115,C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C
3076,0.16428611111111247,1.082,0.9177138888888876,C=C(C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C
3077,0.5398088235294112,2.2,1.660191176470589,NC(N)=NNNN=C(N)N=NN=O
3078,0.13767333333333487,0.93,0.7923266666666652,CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC
3079,0.09955806451612825,0.875,0.7754419354838717,C=CCCCCCCCCC(=O)OCCCC
3080,0.13867692307692459,0.945,0.8063230769230754,CCCCOC(=O)CCCCCCCCC(=O)OCCCC
3081,0.040643478260870336,0.9420000000000001,0.9826434782608704,CCCCNC(=S)NCCCC
3082,0.0011250000000005977,0.8190000000000001,0.8178749999999995,C=CCCC(C)=O
3083,0.009337500000000554,0.909,0.8996624999999995,CCC#CC(C)O
3084,0.00014928571428618476,0.8029999999999999,0.8028507142857138,CN(C)CCCN
3085,0.04202222222222163,0.875,0.9170222222222216,CC(C)NCCO
3086,0.07788999999999957,1.084,1.1618899999999996,C=CCNC(N)=S
3087,0.021739230769231233,0.903,0.8812607692307688,CC(C)OCCO
3088,0.03989166666666699,0.8909999999999999,0.8511083333333329,CCCOC(C)=O
3089,0.05333913043478278,1.119,1.0656608695652172,CCCOC(=O)Cl
3090,0.02536363636363559,1.271,1.2456363636363643,CCCCBr
3091,0.02991818181818151,0.626,0.6559181818181815,CCCCC
3092,0.03234999999999977,0.669,0.7013499999999998,CC=CCC
3093,0.03459047619047584,1.534,1.4994095238095242,ClCCCBr
3094,0.022218095238094704,0.7440000000000001,0.7662180952380948,CCCCN
3095,0.028023529411764336,0.785,0.8130235294117644,CCCC#N
3096,0.060546666666666304,0.8340000000000001,0.8945466666666664,C=CCC#N
3097,0.022523999999999433,0.867,0.8895239999999994,NCCCN
3098,0.05204999999999971,1.0490000000000002,1.1010499999999999,N#CCC#N
3099,0.0024919999999994946,1.04,1.0424919999999995,N#CCCO
3100,0.020081818181818645,0.84,0.8199181818181813,CCCCS
3101,0.03508181818181866,1.0190000000000001,0.9839181818181815,SCCCS
3102,0.03952399999999945,0.85,0.8895239999999994,CNCCN
3103,0.05877052631578883,0.89,0.9487705263157888,CNCCO
3104,0.03620777777777717,1.063,1.0992077777777771,NNCCO
3105,0.027950000000000474,0.958,0.9300499999999995,COCCO
3106,0.01450000000000029,0.86,0.8454999999999997,COCOC
3107,0.05881809523809478,0.7074,0.7662180952380948,CCNCC
3108,0.04971999999999954,0.898,0.9477199999999996,CCN=C=O
3109,0.10713749999999955,0.769,0.8761374999999996,C=COC=C
3110,0.019987499999999603,0.9059999999999999,0.9259874999999995,CCOC=O
3111,0.09062823529411734,0.885,0.9756282352941174,C1=CCNC1
3112,0.13375000000000004,0.9359999999999999,1.06975,c1ccoc1
3113,0.10596624999999982,1.051,1.1569662499999998,c1ccsc1
3114,0.015442105263157035,0.9390000000000001,0.923557894736843,CC(C)(O)CCC(C)(C)O
3115,0.09563809523809441,0.945,0.8493619047619055,CC(C)(C)SSC(C)(C)C
3116,0.044746666666667156,0.8059999999999999,0.7612533333333328,CC(=O)CCC(C)C
3117,0.09496923076923125,0.973,0.8780307692307687,CC(=O)CCC(C)=O
3118,0.04906181818181876,1.5519999999999998,1.502938181818181,O=C(O)CCC(=O)O
3119,0.12600799999999923,1.499,1.6250079999999993,O=C(O)C=CC(=O)O
3120,0.3874000000000002,1.4609999999999999,1.0735999999999997,NC(=O)NNC(N)=O
3121,0.09044374999999949,1.054,0.9635562500000006,C=CC(=O)NCNC(=O)C=C
3122,0.14670249999999585,0.888,0.7412975000000042,CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC
3123,0.1564244897959196,0.978,0.8215755102040804,CCCCCCOCCOC(=O)CCCCC(=O)OCCOCCCCCC
3124,0.13867692307692459,0.945,0.8063230769230754,CCCCCCOC(=O)CCCCC(=O)OCCCCCC
3125,0.11535789473684366,0.8640000000000001,0.7486421052631564,CCCCCCCCCCCCCC(=O)OCCCC
3126,0.09953076923076842,0.87,0.7704692307692316,CCCCCCCCOC(=O)CCC
3127,0.13118709677419316,0.9646,0.8334129032258069,CCOC(=O)CCCCCCCCC(=O)OCC
3128,0.09270799999999912,0.83,0.7372920000000008,CCCCCCCCCC(C)C=O
3129,0.09477083333333258,0.871,0.7762291666666674,CCCCCCCCCC(=O)OC
3130,0.04674666666666716,0.8079999999999999,0.7612533333333328,CCCCCC(C)=O
3131,0.09727999999999937,1.024,1.1212799999999994,CC=CC=CC(=O)O
3132,0.055285714285714826,0.885,0.8297142857142852,CC(C)CCOC=O
3133,0.11223703703703747,0.98,0.8677629629629625,CC(C)CCON=O
3134,0.02937600000000029,0.8959999999999999,0.8666239999999996,CC(C)OCCCO
3135,0.10029230769230835,1.0090000000000001,0.9087076923076918,COCCOC(C)=O
3136,0.05309999999999926,1.215,1.1619000000000008,CCCCCBr
3137,0.003907692307691724,0.659,0.6629076923076918,CCCCCC
3138,0.10155000000000025,1.16,1.0584499999999997,ClCCCCCl
3139,0.00634545454545421,1.13,1.136345454545454,ClCC=CCCl
3140,0.012060799999999539,0.755,0.7670607999999995,CCCCCN
3141,0.003247619047619499,0.795,0.7917523809523805,CCCCC#N
3142,0.0171249999999995,0.9840000000000001,1.0011249999999996,N#CCCC#N
3143,0.010963636363636953,0.794,0.7830363636363631,CCCCC=O
3144,0.03832307692307746,0.84,0.8016769230769225,CCCCCS
3145,0.006147368421053012,0.902,0.895852631578947,COCCC#N
3146,0.01029333333333371,0.9229999999999999,0.9127066666666662,CCCC=NO
3147,0.019709090909091453,0.8390000000000001,0.8192909090909086,COCCOC
3148,0.04453999999999925,0.8370000000000001,0.8815399999999993,CCNCCN
3149,0.014940000000000286,0.8959999999999999,0.8810599999999996,CCCOC=O
3150,0.0026243478260865594,0.85,0.8526243478260865,CCOCCN
3151,0.018591666666667117,0.992,0.9734083333333329,CCSCCO
3152,0.012147368421052906,0.9079999999999999,0.895852631578947,CCCN=C=O
3153,0.013780000000000459,0.915,0.9012199999999996,CCOCCO
3154,0.049553846153846504,0.99,0.9404461538461535,CCSSCC
3155,0.14399454545454482,0.8740000000000001,1.017994545454545,C1CNCCN1
3156,0.04567294117647025,0.978,1.0236729411764702,c1ccncc1
3157,0.003297999999999468,0.922,0.9252979999999995,C1=COCCC1
3158,0.06904666666666692,1.17,1.100953333333333,C1OCOCO1
3159,0.02752173913043421,0.861,0.8885217391304342,C1CCNCC1
3160,0.06467999999999952,0.9309999999999999,0.9956799999999995,C1COCCN1
3161,0.06625625000000057,0.855,0.7887437499999994,CC(=O)CCC=C(C)C
3162,0.10677692307692332,1.3159999999999998,1.4227769230769232,O=C(O)CCCC(=O)O
3163,0.09747222222222263,0.821,0.7235277777777773,CN(C)CCCN(C)C
3164,0.027687500000000087,1.034,1.0063125,CC(O)COCC(C)O
3165,0.07834833333333369,1.486,1.5643483333333337,O=C(O)COCC(=O)O
3166,0.10984262295082126,0.8029999999999999,0.6931573770491787,CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
3167,0.11121818181818321,0.858,0.7467818181818168,CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C
3168,0.018208000000002,0.9690000000000001,0.9507919999999981,CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO
3169,0.12502727272727443,0.899,0.7739727272727256,CCCCCCCCC=CCCCCCCCC(=O)OCCOC
3170,0.08679499999999918,0.878,0.7912050000000008,CCCCCCCC(=O)OC
3171,0.06328333333333269,0.92,0.8567166666666673,CCCCCC#CC(=O)OC
3172,0.03840249999999967,0.938,0.9764024999999996,CCCCCCC(=O)O
3173,0.07994000000000001,0.961,0.88106,CCOCCOC(C)=O
3174,0.11803882352941253,1.2009999999999998,1.3190388235294124,O=C(O)CCCCCC(=O)O
3175,0.10560352941176543,1.3619999999999999,1.4676035294117653,O=C(O)CCSCCC(=O)O
3176,0.13857499999999945,1.135,0.9964250000000006,O=C(Cl)CCCCCCCCC(=O)Cl
3177,0.12508695652174007,1.1059999999999999,1.23108695652174,O=C(O)CCCCCCCCC(=O)O
3178,0.2523272727272723,1.344,1.0916727272727278,O=[N+]([O-])OCCOCCOCCO[N+](=O)[O-]
3179,0.1400466666666662,1.673,1.5329533333333338,BrCCCCCBr
3180,0.0016710344827581824,0.7659999999999999,0.7676710344827581,CCCCCCN
3181,0.02866249999999948,0.871,0.8996624999999995,CC=CC=CCO
3182,0.02062461538461613,0.982,0.9613753846153839,OCCCCCO
3183,0.03684545454545507,0.9470000000000001,0.910154545454545,O=CCCCC=O
3184,0.04970000000000052,0.838,0.7882999999999994,CCCCCCS
3185,0.005530769230769672,0.7759999999999999,0.7704692307692302,C=COCCCC
3186,0.022739230769231344,0.904,0.8812607692307687,CCOCCCO
3187,0.00797391304347872,0.87,0.8620260869565213,CCCCN=C=O
3188,0.012529999999999264,1.0290000000000001,1.0415299999999994,NCCNCCO
3189,0.002575200000000555,1.0959999999999999,1.0934247999999993,OCCNCCO
3190,0.006164285714286177,0.736,0.7298357142857138,CCCOCCC
3191,0.01878083333333369,0.955,0.9362191666666663,C=CCOCCO
3192,0.04479000000000033,1.1059999999999999,1.0612099999999995,OCCOCCO
3193,0.04670000000000052,0.835,0.7882999999999994,CCCSCCC
3194,0.0015733333333327604,0.88,0.8815733333333328,C1CCCNCC1
3195,0.1537199999999993,1.128,0.9742800000000006,CC(=O)OCCOC(C)=O
3196,0.11786190476190661,0.862,0.7441380952380934,CCCCCCCCCCCCCCCCCC(=O)OCC
3197,0.11462926829268472,0.872,0.7573707317073153,CCCCCCCCC=CCCCCCCCC(=O)OCC
3198,0.03604705882352999,0.708,0.67195294117647,CCCCCCCC
3199,0.0186500000000005,0.72,0.7013499999999995,C=CCCCCCC
3200,0.025650000000000506,0.727,0.7013499999999995,CC=CCCCCC
3201,0.008866666666667244,0.777,0.7681333333333328,CCCCCCCN
3202,0.02309750000000066,0.8220000000000001,0.7989024999999994,CCCCCCCO
3203,0.05574666666666728,0.8170000000000001,0.7612533333333328,CCCCCCC=O
3204,0.032376000000000626,0.899,0.8666239999999994,CCOCCCCO
3205,0.0322929032258058,0.875,0.9072929032258058,CCCCNCCO
3206,0.031982857142857646,0.882,0.8500171428571424,C1=CCCC=CCC1
3207,0.09081999999999935,0.932,0.8411800000000007,CCCCCCC#CC(=O)OC
3208,0.10466785714285631,0.8702,0.7655321428571437,CCCCCCCCCCCC(=O)OC
3209,0.09453684210526236,1.111,1.0164631578947376,CCCCCCCCBr
3210,0.04495263157894791,0.72,0.6750473684210521,CCCCCCCCC
3211,0.017504324324324694,0.7859999999999999,0.7684956756756752,CCCCCCCCN
3212,0.0281438888888893,0.8240000000000001,0.7958561111111108,CCCCCCCCO
3213,0.07300526315789391,0.843,0.7699947368421061,CCCCCCCCS
3214,0.07654687500000001,0.9990000000000001,0.9224531250000001,CCOCCOCCO
3215,0.09850624999999957,1.18,1.0814937500000004,ClCCOCOCCCl
3216,0.01648222222222251,1.02,1.0035177777777775,N#CCCNCCC#N
3217,0.09049285714285671,1.092,1.0015071428571434,N#CCCSCCC#N
3218,0.025446000000000857,0.924,0.9494460000000009,CCCCCCCCC(=O)O
3219,0.07879499999999917,0.87,0.7912050000000008,CCCCCCCOC(C)=O
3220,0.09527368421052562,0.9385,0.8432263157894744,CCCCOCCOC(C)=O
3221,0.08058260869565126,0.821,0.7404173913043487,CCCCCCCCCC(C)=O
3222,0.09538222222222137,0.943,0.8476177777777786,CCCCCCCCCC(=O)Cl
3223,0.1289399999999994,1.01,0.8810600000000006,CCOCCOCCOC(C)=O
3224,0.09953076923076842,0.87,0.7704692307692316,CCCCCCCCCCOC(C)=O
3225,0.08729836065573682,0.787,0.6997016393442632,CCCCCCCCCCCCN(C)C
3226,0.013212682926828645,0.782,0.7687873170731714,CCCCCCCCCN
3227,0.09584315789473785,0.9817,1.0775431578947379,NCCNCCNCCN
3228,0.041405263157893835,0.888,0.8465947368421062,CCCCCCOCCO
3229,0.15774444444444402,1.197,1.039255555555556,ClCCOCCOCCCl
3230,0.06394823529411697,1.124,1.0600517647058831,OCCOCCOCCO
3231,0.09833913043478193,1.06,0.9616608695652181,CCCCCCCCCCBr
3232,0.03827499999999895,0.8297,0.791425000000001,CCCCCCCCCCO
3233,0.05674049999999908,0.9490000000000001,0.892259500000001,CCCCOCCOCCO
3234,0.07536263157894652,1.026,0.9506373684210535,COCCOCCOCCO
3235,0.0224750000000008,0.909,0.9314750000000008,CCCCCCCCCCC(=O)O
3236,0.03945565217391389,0.922,0.9614556521739139,C=CCCCCCCCCC(=O)O
3237,0.11373055555555589,0.865,0.7512694444444441,CCCCCCCCCCCCCCCC(=O)OC
3238,0.06963999999999892,0.7509999999999999,0.681360000000001,CCCCCCCCCCCC
3239,0.05764999999999909,0.759,0.7013500000000009,C=CCCCCCCCCCC
3240,0.04123666666666559,0.831,0.7897633333333344,CCCCCCCCCCCO
3241,0.025540869565216395,0.84,0.8144591304347836,C=CCCCCCCCCCO
3242,0.08458260869565126,0.825,0.7404173913043487,CCCCCCCCCCC=O
3243,0.08009090909090832,0.845,0.7649090909090916,C=CCCCCCCCCC=O
3244,0.086424761904761,1.02,0.933575238095239,CCOCCOCCOCCO
3245,0.09722641509433883,0.87,0.7727735849056612,CCCCCCCCCCCCCl
3246,0.04264269230769124,0.831,0.7883573076923087,CCCCCCCCCCCCO
3247,0.09370799999999913,0.831,0.7372920000000008,CCCCCCCCCCCC=O
3248,0.09534444444444357,0.845,0.7496555555555564,CCCCCCCCCCCCS
3249,0.1860224489795933,0.973,1.1590224489795933,NCCNCCNCCNCCN
3250,0.06086958333333237,0.9329999999999999,0.8721304166666676,CCCCCCOCCOCCO
3251,0.0655799999999993,1.125,1.0594200000000007,OCCOCCOCCOCCO
3252,0.09372250000000193,0.84,0.746277499999998,CCCCCCCCCCCCCCCCCC(=O)OC
3253,0.10975641025641214,0.87,0.7602435897435879,CCCCCCCCC=CCCCCCCCC(=O)OC
3254,0.1090552631578966,0.884,0.7749447368421034,CCCCCC=CCC=CCCCCCCCC(=O)OC
3255,0.035516129032259314,0.93,0.8944838709677407,CCCCCCCCCCCCCCBr
3256,0.036892333333332306,0.823,0.7861076666666676,CCCCCCCCCCCCCCO
3257,0.10822499999999924,0.888,0.7797750000000008,CCCCOCCOCCOCCCC
3258,0.11316883116883292,0.9,0.7868311688311671,CCCCCCCCCCCCCCCCCC(=O)Cl
3259,0.01711243243243077,0.899,0.9161124324324308,CCCCCCCCC=CCCCCCCCC(=O)O
3260,0.1265885714285735,0.9990000000000001,0.8724114285714266,CCCCCCCCCCCCCCCCBr
3261,0.08564999999999923,0.787,0.7013500000000008,C=CCCCCCCCCCCCCCCCC
3262,0.09983380281690135,0.8420000000000001,0.7421661971830987,CCCCCCCCC=CCCCCCCCC#N
3263,0.0539707894736845,0.8370000000000001,0.7830292105263156,CCCCCCCCCCCCCCCCCCO
3264,0.09783902439024494,0.787,0.6891609756097551,CCCCCCCCCCCCCCCCCCCC
3265,0.1218708860759512,0.87,0.7481291139240488,CCCCCCCCCCCCCCCCCCN=C=O
3266,0.011026896551723286,1.1079999999999999,1.0969731034482766,C#CC(O)(C=CCl)CC
3267,0.07775599999999816,1.28,1.3577559999999982,CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
3268,0.07454452830188751,1.07,1.1445445283018876,COC(=O)C(c1ccccc1)C1CCCCN1
3269,0.016567999999998584,1.085,1.1015679999999985,CCCCC(CC)CN1C(=O)C2C3C=CC(C3)C2C1=O
3270,0.03380399999999839,1.148,1.1818039999999983,CN(C)CCC=C1c2ccccc2CSc2ccccc21
3271,0.028217812499998773,1.255,1.2832178124999987,CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21
3272,0.01664249999999945,1.143,1.1263575000000006,CC(=O)NNc1ccccc1
3273,0.03720444444444526,1.24,1.2772044444444453,N=C(N)NC(=N)NCCc1ccccc1
3274,0.1263500000000003,0.575,0.7013500000000003,C=CC
3275,0.03133999999999948,0.83,0.8613399999999994,C=CC(C)(C)O
3276,0.015297999999999479,0.91,0.9252979999999995,C#CC(C)(C)O
3277,0.008184761904762361,1.557,1.5651847619047623,OCC(Cl)(Cl)Cl
3278,0.06505600000000067,1.2429999999999999,1.3080560000000006,CC[Si](Cl)(Cl)Cl
3279,0.1638652173913051,1.226,1.389865217391305,CCS(=O)(=O)C(C)(C)S(=O)(=O)CC
3280,0.14771874999999923,1.111,0.9632812500000008,CN(C)P(=O)(F)N(C)C
3281,0.30426666666666646,2.0,2.3042666666666665,O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
3282,0.04439854545454458,1.15,1.1056014545454553,CC1(C)C2CCC1(C)C(OC(=O)CSC#N)C2
3283,0.1826677966101682,1.45,1.6326677966101681,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
3284,0.14074734177215142,1.2819999999999998,1.4227473417721512,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1
3285,0.09424328358208789,1.3,1.394243283582088,COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CCN3C)C1O5
3286,0.028923199999999483,1.2109999999999999,1.1820768000000004,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
3287,0.7423185365853673,2.199,2.941318536585367,O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
3288,0.09181408450704054,1.3,1.3918140845070406,COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O
3289,0.07620666666666609,1.124,1.047793333333334,CCC1(C)OC(=O)N(C)C1=O
3290,0.03257520000000058,1.126,1.0934247999999993,CC(N)(CO)CO
3291,0.12529466666666633,1.396,1.2707053333333336,OCC(CO)(CO)CO
3292,0.09683636363636283,0.898,0.8011636363636372,CCOC(CC)(OCC)OCC
3293,0.05565016949152679,1.31,1.2543498305084733,CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1
3294,0.14181384615384496,1.459,1.600813846153845,COP(=S)(OC)Oc1ccc(S(N)(=O)=O)cc1
3295,0.07912499999999933,0.897,0.8178750000000007,C=CC(C)(CCC=C(C)C)OC(C)=O
3296,0.2024541666666675,1.392,1.1895458333333324,O=P(OCCCl)(OCCCl)OCCCl
3297,0.07153181818181753,0.9,0.8284681818181825,C=CC(C)(CCC=C(C)C)OC=O
3298,0.03837052631579008,0.86,0.8983705263157901,CC1CC(O)CC(C)(C)C1
3299,0.12865999999999933,1.08,0.9513400000000007,CNC(=O)ON=CC(C)(C)SC
3300,0.06341375000000049,1.082,1.0185862499999996,CC(=O)CO
3301,0.005951020408163865,0.8440000000000001,0.849951020408164,CC(C)OP(OC(C)C)OC(C)C
3302,0.26822148148148095,1.578,1.846221481481481,O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl
3303,0.03038068965517393,1.182,1.151619310344826,Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C
3304,0.4842500000000003,1.4869999999999999,1.9712500000000002,O=c1c2ccccc2c2ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65
3305,0.09786666666666677,1.4969999999999999,1.5948666666666667,Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
3306,0.11300625000000042,1.476,1.5890062500000004,Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O
3307,0.08784121212121176,1.4469999999999998,1.5348412121212116,O=C(Nc1cccc2c1C(=O)c1cccc(Cl)c1C2=O)c1ccccc1
3308,0.31566526315789445,1.49,1.8056652631578944,O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
3309,0.09782272727272767,1.54,1.6378227272727277,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
3310,0.09782272727272767,1.54,1.6378227272727277,O=C1c2cccc(O)c2C(=O)c2cccc(O)c21
3311,0.11011371428571426,1.75,1.6398862857142857,O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl
3312,0.010568524590162998,1.265,1.275568524590163,CCC(C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-]
3313,0.012021052631578044,1.294,1.306021052631578,CC(C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-]
3314,0.1766690909090911,1.1740000000000002,1.3506690909090913,O=C(O)C(c1ccccc1)c1ccccc1
3315,0.21591999999999856,1.7990000000000002,2.0149199999999987,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
3316,0.07603999999999855,1.364,1.4400399999999987,CC(=O)CC(c1ccco1)c1c(O)c2ccccc2oc1=O
3317,0.6147999999999989,1.681,2.295799999999999,Nc1ccc(-c2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
3318,0.4910090196078416,1.7690000000000001,2.2600090196078417,Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O
3319,0.07059720930232571,1.383,1.4535972093023257,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
3320,0.02635999999999994,1.54,1.51364,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21
3321,0.06891404255319267,0.983,0.9140859574468073,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
3322,0.10223724137931178,1.173,1.0707627586206883,COCCOC(=O)c1ccccc1C(=O)OCCOC
3323,0.08483073170731825,1.068,0.9831692682926818,CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC
3324,0.07091404255319267,0.985,0.9140859574468073,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
3325,0.15248048780487644,1.239,1.3914804878048765,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
3326,0.18208549618320413,2.6189999999999998,2.4369145038167956,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
3327,0.7913711475409839,1.974,2.765371147540984,Nc1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
3328,0.15476623376623277,1.339,1.4937662337662327,COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3
3329,0.2642141176470574,1.413,1.6772141176470574,CCOc1ccc2cc(S(=O)(=O)O)ccc2c1N
3330,0.07662000000000058,1.065,1.1416200000000005,CCNc1cccc2ccccc12
3331,0.07612380952380993,1.25,1.32612380952381,O=C(Oc1ccccc1)c1ccccc1O
3332,0.0660917391304352,1.224,1.2900917391304352,O=C(OCc1ccccc1)c1ccccc1O
3333,0.045007058823529844,1.128,1.1730070588235297,CCOC(=O)c1ccccc1O
3334,0.011243571428571908,1.254,1.265243571428572,Cc1c(Cl)cccc1Cl
3335,0.08689000000000058,1.348,1.2611099999999995,Cc1occc(=O)c1O
3336,0.171246666666667,1.5691,1.740346666666667,Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
3337,0.10960249999999983,1.8,1.6903975000000002,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
3338,0.06899250000000023,2.55,2.4810074999999996,Oc1c(Br)cc(Br)cc1Br
3339,0.14076716981131898,0.981,1.121767169811319,CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
3340,0.033313333333333084,1.537,1.5036866666666668,O=[N+]([O-])c1ccc(Cl)cc1C(F)(F)F
3341,0.11325000000000074,1.151,1.2642500000000008,Cc1ccccc1C(=O)O
3342,0.03630814814814798,1.544,1.507691851851852,O=C(O)c1ccccc1Cl
3343,0.01017185185185232,1.412,1.4221718518518522,Nc1ccccc1C(=O)O
3344,0.036000000000000476,1.131,1.1670000000000005,CC(=O)c1ccccc1O
3345,0.30348540540540503,1.6540000000000001,1.350514594594595,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
3346,0.058402162162161986,1.791,1.732597837837838,O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
3347,0.07348149253731284,0.945,0.8715185074626871,CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC
3348,0.07209843137255034,0.975,0.9029015686274496,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
3349,0.04335630769230869,1.3,1.2566436923076914,CCOP(=S)(OCC)Oc1ccc(=O)n(-c2ccccc2)n1
3350,0.023685714285712756,1.5490000000000002,1.572685714285713,O=[N+]([O-])c1ccc(Nc2ccc(O)cc2)c([N+](=O)[O-])c1
3351,0.1388270588235292,1.6540000000000001,1.515172941176471,NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
3352,0.057956470588235165,1.34,1.282043529411765,COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
3353,0.0517759999999996,1.2690000000000001,1.2172240000000005,Cc1ccc(N)cc1[N+](=O)[O-]
3354,0.008192000000000421,1.209,1.2171920000000005,COC(=O)c1ccccc1O
3355,0.05729428571428552,1.31,1.2527057142857145,O=c1[nH]ncc2ccccc12
3356,0.1367068292682907,1.026,1.1627068292682907,Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
3357,0.08673454545454584,1.1,1.186734545454546,CC(=NO)C(=O)c1ccccc1
3358,0.07419272727272785,1.18,1.2541927272727278,O=C(c1ccccc1)C(O)c1ccccc1
3359,0.10126930232558218,1.2209999999999999,1.322269302325582,OC(c1ccccc1)c1ccc(Cl)cc1
3360,0.04087578947368442,1.11,1.1508757894736845,O=C(c1ccccc1)c1ccccc1
3361,0.018544999999999923,0.973,0.9915449999999999,c1ccc2c(c1)CCCC2
3362,0.04910666666666641,1.099,1.1481066666666664,c1ccc2cnccc2c1
3363,0.009907857142857024,1.4040000000000001,1.3940921428571431,O=Cc1ccccc1C(=O)O
3364,0.45847352941176367,1.7790000000000001,2.237473529411764,Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
3365,0.016288000000000302,1.169,1.1852880000000003,O=C1CCc2ccccc2O1
3366,0.04958058823529221,1.099,1.1485805882352922,CCCCCCC1=CC(=O)CC(c2ccc3c(c2)OCO3)C1
3367,0.015704878048779625,1.165,1.1492951219512204,OCCN(CCO)c1ccccc1
3368,0.010817999999999772,1.248,1.2371820000000002,COc1cc2ccc(=O)oc2cc1OC
3369,0.026981428571429156,1.063,1.089981428571429,CC=Cc1ccc(OCc2ccccc2)c(OC)c1
3370,0.08949578947368475,1.13,1.2194957894736846,c1ccc2cc3ccccc3cc2c1
3371,0.0387435294117644,1.114,1.0752564705882357,COc1ccc(C=O)cc1OC
3372,0.10295135135135203,1.044,1.146951351351352,COc1ccc2c(c1)CCCN2
3373,0.0779185365853654,1.0290000000000001,0.9510814634146347,CCN(CC)c1ccc(C=O)cc1
3374,0.02970749999999933,1.01,0.9802925000000007,CCN(CC)c1ccc(N=O)cc1
3375,0.14146300000000012,1.274,1.4154630000000001,O=C(O)COc1ccc2ccccc2c1
3376,0.02898171428571361,1.078,1.0490182857142865,CN1C2CCC1CC(O)C2
3377,0.02153111111111028,1.025,1.0034688888888896,CCOC(=O)c1cccc(C)c1
3378,0.22285499999999847,1.2990000000000002,1.5218549999999986,Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C
3379,0.10692900000000027,1.421,1.5279290000000003,CC(Oc1ccc(Cl)cc1Cl)C(=O)O
3380,0.04426685714285772,1.079,1.1232668571428577,CCNc1cc(O)ccc1C
3381,0.038978630136988435,0.9840000000000001,0.9450213698630117,CCCCCCCCCCCC(=O)N(CCO)CCO
3382,0.016326666666665712,1.071,1.0546733333333342,CCOC(=O)N1CCNCC1
3383,0.026729499999999407,1.0070000000000001,0.9802705000000007,CCC(=O)OC(C)c1ccccc1
3384,0.005007058823529809,1.168,1.1730070588235297,CCOC(=O)c1ccc(O)cc1
3385,0.024729499999999183,1.005,0.9802705000000007,CC(C)COC(=O)c1ccccc1
3386,0.029716363636364207,1.128,1.157716363636364,O=C(OCc1ccccc1)c1ccccc1
3387,0.004236250000001274,1.183,1.1787637499999988,O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1
3388,0.050145714285714016,1.337,1.286854285714286,O=Cc1ccc2c(c1)OCO2
3389,0.3059458064516125,1.368,1.0620541935483876,COc1ccc(C)cc1N
3390,0.0953504000000005,1.22,1.1246495999999995,c1ccc2[nH]ccc2c1
3391,0.09249999999999914,1.57,1.6624999999999992,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1
3392,0.026323636363635883,1.275,1.3013236363636358,Oc1ccccc1O
3393,0.028473333333333573,1.45,1.4784733333333335,Clc1ccc(Cl)c(Cl)c1
3394,0.12164307692307741,1.383,1.5046430769230774,Oc1ccc(Cl)cc1Cl
3395,0.06170200000000048,0.987,0.9252979999999995,O=C1CCCC1
3396,0.06174000000000035,1.114,1.0522599999999998,O=C1NCCN1
3397,0.03852173913043533,0.853,0.8144782608695647,CN1CCCC1
3398,0.00753200000000076,0.93,0.9375320000000008,CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1
3399,0.4735600000000002,1.7819999999999998,2.25556,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
3400,0.020982857142857636,1.0090000000000001,1.0299828571428578,COc1ccc(O)c(C(C)(C)C)c1
3401,0.08432842105263205,1.528,1.612328421052632,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl
3402,0.0966908108108111,1.547,1.643690810810811,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O
3403,0.15482187499999944,1.4069999999999998,1.2521781250000004,Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
3404,0.007313333333333061,1.511,1.5036866666666668,O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl
3405,0.029870243902440308,1.12,1.0901297560975598,C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O
3406,0.013807999999999376,1.2309999999999999,1.2171920000000005,COc1cc(C=O)ccc1O
3407,0.12029500000000048,1.351,1.4712950000000005,COc1cc(C(=O)O)ccc1O
3408,0.05128400000000033,1.102,1.1532840000000004,CCOC(=O)C1OC1c1ccccc1
3409,0.059392000000000555,1.052,0.9926079999999995,COP(OC)OC
3410,0.09917454545454496,0.9059999999999999,1.0051745454545449,C1=CC2C=CC1C2
3411,0.16406129032258132,1.5119999999999998,1.676061290322581,Nc1cccc(S(=O)(=O)O)c1
3412,0.05089400000000022,1.4680000000000002,1.5188940000000004,CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1
3413,0.16746434782608666,1.682,1.5145356521739133,Nc1ncc([N+](=O)[O-])s1
3414,0.11868068965517298,1.038,0.9193193103448271,CN(C)c1ccccc1
3415,0.038599999999999635,0.94,0.9014000000000003,Cc1cccc(N(C)C)c1
3416,0.20083384615384592,1.534,1.3331661538461541,O=[N+]([O-])c1cccc(Cl)c1
3417,0.22322539682539788,1.272,1.0487746031746021,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
3418,0.05167333333333368,1.3630000000000002,1.414673333333334,CCCOC(=O)c1cc(O)c(O)c(O)c1
3419,0.2738782857142854,1.601,1.3271217142857146,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
3420,0.5326183333333327,1.89,1.3573816666666672,O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1
3421,0.06572466666666643,1.324,1.2582753333333336,Cc1ccc([N+](=O)[O-])cc1Cl
3422,0.06582620689655161,1.494,1.4281737931034484,Nc1ccc([N+](=O)[O-])cc1Cl
3423,0.07983928571428534,1.511,1.4311607142857146,Nc1ccc([N+](=O)[O-])cc1O
3424,0.07098193548387033,1.2429999999999999,1.1720180645161296,CC(=O)c1cccc([N+](=O)[O-])c1
3425,0.06718266666666683,1.4280000000000002,1.3608173333333333,O=C(Cl)c1cccc([N+](=O)[O-])c1
3426,0.030317241379310467,1.4680000000000002,1.4983172413793107,O=C(O)c1cccc([N+](=O)[O-])c1
3427,0.022743529411764163,1.0979999999999999,1.0752564705882357,COC(=O)c1ccc(OC)cc1
3428,0.02102647058823459,0.98,0.9589735294117654,CC(C)c1ccc(C=O)cc1
3429,0.09218266666666652,1.453,1.3608173333333335,O=C(Cl)c1ccc([N+](=O)[O-])cc1
3430,0.008002758620689221,0.8959999999999999,0.9040027586206891,CNCC(OC)OC
3431,0.21315094339622775,1.278,1.0648490566037723,COC(=O)C=C(CC(=O)OC)OP(=O)(OC)OC
3432,0.10285280000000108,1.3227,1.219847199999999,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1
3433,0.10111872340425476,1.09,0.9888812765957453,CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1
3434,0.05809489361702225,1.0,1.0580948936170222,CC(O)CN(CC(C)O)CC(C)O
3435,0.11604074074074011,0.932,0.8159592592592599,CCOC(CC(OCC)OCC)OCC
3436,0.151040869565214,0.9209999999999999,0.7699591304347859,CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
3437,0.008796500000001206,1.3019999999999998,1.310796500000001,CCNc1nc(Cl)nc(NCC)n1
3438,0.027518857142856623,1.188,1.1604811428571433,CC(Oc1ccccc1)C(=O)Cl
3439,0.12682769230769275,1.203,1.3298276923076928,Oc1ccc(Nc2ccccc2)cc1
3440,0.10116270270270333,1.088,1.1891627027027034,c1ccc(Nc2ccccc2)cc1
3441,0.04280541666666593,0.97,0.927194583333334,CCCCCC(C=O)=Cc1ccccc1
3442,0.04070999999999936,1.002,0.9612900000000006,CCCCOC(=O)Cc1ccccc1
3443,0.01453312499999937,1.047,1.0324668750000006,CC(=O)Oc1cccc(C)c1
3444,0.030114285714285094,1.14,1.1098857142857148,COc1cc(CCC(C)=O)ccc1O
3445,0.008950624999999546,1.014,1.0050493750000005,CC(=O)C=Cc1ccccc1
3446,0.09762466666666736,1.2209999999999999,1.3186246666666672,O=C(O)COc1ccccc1
3447,0.003327500000000594,1.123,1.1263275000000006,c1ccc(OCC2CO2)cc1
3448,0.13821454545454692,0.914,0.7757854545454531,CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC
3449,0.0305311111111104,1.034,1.0034688888888896,CCC(=O)OCc1ccccc1
3450,0.11069400000000051,1.179,1.2896940000000006,c1ccc(NNc2ccccc2)cc1
3451,0.011096551724137038,1.091,1.102096551724137,O=C(C=Cc1ccccc1)OCCCc1ccccc1
3452,0.026729499999999407,1.0070000000000001,0.9802705000000007,CCC(=O)OCCc1ccccc1
3453,0.02262499999999923,0.914,0.8913750000000008,CC(C)CCOCc1ccccc1
3454,0.003249999999999309,1.073,1.0697500000000006,CC(=O)Oc1ccccc1
3455,0.10933361702127598,1.145,1.035666382978724,CCOc1ccc(NC(=O)CC(C)=O)cc1
3456,0.023531111111110503,1.0270000000000001,1.0034688888888896,COc1ccc(CC(C)=O)cc1
3457,0.12815999999999939,1.216,1.0878400000000006,CC(=O)Nc1ccc(C=O)cc1
3458,0.10413454545454592,1.3659999999999999,1.4701345454545458,O=C(O)COc1ccc(Cl)cc1
3459,0.04152133333333263,1.045,1.0034786666666673,C=CC(=O)OCCc1ccc(CC)cn1
3460,0.020810526315790057,1.0290000000000001,1.0498105263157902,CCCCOc1ccc(O)cc1
3461,0.44867368421052556,1.411,0.9623263157894745,CCOc1ccc(OCC)cc1
3462,0.013455000000000217,1.008,1.0214550000000002,OCCCc1ccccc1
3463,0.05555870967742016,1.095,1.1505587096774201,OCCNc1ccccc1
3464,0.0033280000000004417,1.102,1.1053280000000005,OCCOc1ccccc1
3465,0.03453999999999913,0.856,0.8214600000000009,CCCCCCCCCCCCc1ccccc1
3466,0.07834054054053963,0.882,0.8036594594594604,CCCCC(CC)CCl
3467,0.054794117647059326,0.809,0.7542058823529407,CCCCC(C=O)CC
3468,0.016425517241378973,1.22,1.203574482758621,CSc1ccc(Cl)cc1
3469,0.018249999999999433,1.088,1.0697500000000006,COc1ccc(C=O)cc1
3470,0.03664269230769124,0.825,0.7883573076923087,CC(C)CC(C)CC(O)CC(C)C
3471,0.08170799999999923,0.8190000000000001,0.7372920000000008,CC(C)CC(=O)CC(C)CC(C)C
3472,0.05574666666666728,0.8170000000000001,0.7612533333333328,CCCC(=O)CCC
3473,0.0259692307692313,0.904,0.8780307692307687,C=COC(=O)CCC
3474,0.12217894736842061,1.0390000000000001,0.9168210526315795,CCOC(=O)CCC(=O)OCC
3475,0.15291230769230857,0.945,0.7920876923076914,CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC
3476,0.09577083333333258,0.872,0.7762291666666674,CCCCCCCCC(=O)OCC
3477,0.023620869565216696,1.21,1.2336208695652167,Nc1ccc(O)cc1
3478,0.026323636363635883,1.275,1.3013236363636358,Oc1ccc(O)cc1
3479,0.00568000000000024,0.997,0.9913199999999998,Cc1cnc(C)cn1
3480,0.012122222222222034,0.769,0.756877777777778,C=CC(=C)CCC=C(C)C
3481,0.05898790697674594,0.925,0.8660120930232541,C=CCOC(=O)CCCCCCCC1OC1CCCCCCCC
3482,0.03171428571428603,0.7979999999999999,0.829714285714286,CCC=O
3483,0.03673846153846172,0.872,0.9087384615384617,CNC=O
3484,0.025143888888889188,0.821,0.7958561111111108,CC(C)CC(C)(C)CO
3485,0.0009583333333339494,0.809,0.8080416666666661,CC(C)CCO
3486,0.03984545454545496,0.95,0.910154545454545,CC(=O)CC(C)=O
3487,0.12665368421052658,1.274,1.1473463157894734,O=C1CCC(=O)N1
3488,0.0854071428571429,1.015,0.929592857142857,CCC(=O)OC(=O)CC
3489,0.02316600000000013,0.946,0.9691660000000001,CC1OC(C)OC(C)O1
3490,0.07681111111111039,0.878,0.8011888888888896,CCCCCC(=O)OCC
3491,0.06676315789473619,0.889,0.8222368421052638,C=CCOC(=O)CCCCC
3492,0.02538187499999911,0.893,0.8676181250000009,O=C1CCCCCC=CCCCCCCCCO1
3493,0.017188888888888365,0.784,0.8011888888888884,CCCC=O
3494,0.05713749999999951,0.8190000000000001,0.8761374999999996,CC=CC=O
3495,0.032395789473683934,0.866,0.8983957894736839,C1CCNC1
3496,0.03215999999999952,1.129,1.1611599999999995,CC(=O)CCC(=O)O
3497,0.7092000000000003,1.87,1.1607999999999998,NC(=O)N=NC(N)=O
3498,0.1405446808510653,0.929,0.7884553191489347,CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
3499,0.12217894736842061,1.0390000000000001,0.9168210526315795,CCC(=O)OCCOC(=O)CC
3500,0.20628421052631563,1.3130000000000002,1.1067157894736845,O=C(CS)OCCOC(=O)CS
3501,0.00013333333333276354,0.768,0.7681333333333328,CCCCCC(C)N
3502,0.05028571428571482,0.88,0.8297142857142852,CCCCOC(C)=O
3503,0.06476521739130381,1.012,1.0767652173913038,C1CSCCN1
3504,0.025834000000000468,0.995,0.9691659999999995,C1COCCO1
3505,0.06533125000000028,0.879,0.8136687499999997,CC(=O)OCCC(C)C
3506,0.02714388888888919,0.823,0.7958561111111108,CCCCCCC(C)O
3507,0.12382000000000093,1.131,1.254820000000001,O=C(O)CCCCCCCC(=O)O
3508,0.08801679999999956,0.767,0.8550167999999996,C=CCNCC=C
3509,0.11299200000000087,1.251,1.3639920000000008,O=C(O)CCCCC(=O)O
3510,0.1684428571428569,1.504,1.335557142857143,O=C(Cl)OCCOC(=O)Cl
3511,0.10579411764705815,0.86,0.7542058823529418,CCCCCCCCCCCCCC(=O)OCC
3512,0.03242666666666749,0.929,0.9614266666666675,CCCCCCCC(=O)O
3513,0.018440000000000678,0.89,0.8715599999999993,NCCCCCCN
3514,0.02865000000000051,0.73,0.7013499999999995,C=CCCCCCCC
3515,0.05512121212121268,0.8140000000000001,0.7588787878787874,CCCCCCCC#N
3516,0.06679411764705923,0.821,0.7542058823529407,CCCCCCCC=O
3517,0.05671999999999899,0.938,0.881280000000001,CCCCOCCOCC(C)O
3518,0.12889166666666596,0.98,0.851108333333334,CCCCOCCOCCOC(C)=O
3519,0.05744761904761864,0.735,0.6775523809523814,CCCCCCCCCC
3520,0.07835789473684163,0.8270000000000001,0.7486421052631584,CCCCCCCCC=O
3521,0.0346018867924518,0.804,0.7693981132075483,CCCCCCCCCCCCN
3522,0.0936655172413785,0.826,0.7323344827586215,CCCCCCCCCCCCCC=O
3523,0.09195142857142868,0.862,0.7700485714285713,CCCCCCCCCCCCCCCCCCN
3524,0.5100333333333331,1.9769999999999999,1.4669666666666668,O=C=O
3525,0.1392188235294114,1.4780000000000002,1.6172188235294116,CS(=O)(=O)Cl
3526,0.0001356521739123151,0.93,0.9301356521739124,CC(C)(N)CO
3527,0.09560833333333374,1.08,1.1756083333333338,C=C[Si](C)(Cl)Cl
3528,0.0039818181818183085,2.366,2.362018181818182,FC(F)(Br)C(F)(F)Br
3529,0.010644500000001056,0.992,1.002644500000001,CC1(C)C2CCC1(C)C(O)C2
3530,0.0015499999999991632,0.983,0.9814500000000008,CC(=O)OC1CC2CCC1(C)C2(C)C
3531,0.1294555223880578,1.31,1.4394555223880579,COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341
3532,0.07170769230769047,1.31,1.3817076923076905,COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314
3533,0.0007269565217398188,1.138,1.1387269565217397,CCC1(c2ccccc2)C(=O)NCNC1=O
3534,0.08589608695652085,1.101,1.0151039130434791,CCC(C)C1(CC)C(=O)NC(=O)NC1=O
3535,0.07508636363636256,1.49,1.5650863636363626,CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C
3536,0.031436744186045806,0.9690000000000001,0.9375632558139543,CCC1(CC)C(=O)NCC(C)C1=O
3537,0.059124923076921965,1.11,1.169124923076922,COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
3538,0.09578852459016463,1.17,1.2657885245901646,CN1CCC23CCCCC2C1Cc1ccc(O)cc13
3539,0.30018666666666594,1.91,1.609813333333334,CC1(C)C(=O)N(Br)C(=O)N1Cl
3540,0.011041791044777094,1.38,1.3689582089552228,COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O
3541,0.15714896551724045,1.5119999999999998,1.3548510344827593,O=[N+]([O-])C(CO)(CO)CO
3542,0.09077733333333016,1.22,1.1292226666666698,CC(=O)OCC1OC(OC2(COC(=O)C(C)C)OC(COC(C)=O)C(OC(=O)C(C)C)C2OC(=O)C(C)C)C(OC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C
3543,0.035436086956520896,1.19,1.154563913043479,O=CC12CC=CCC1C1CC=CCC1O2
3544,0.3257530097087358,1.12,1.4457530097087359,CC1CCC2(NC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C
3545,0.22025714285714337,1.39,1.1697428571428565,CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC
3546,0.022504954128439447,1.093,1.1155049541284394,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
3547,0.0408741666666661,1.261,1.301874166666666,O=S1(=O)CCCC1
3548,0.01631428571428628,0.929,0.9126857142857138,CCC1(C)OCCO1
3549,0.10579027027026955,1.1,0.9942097297297305,C#CC1(OC(N)=O)CCCCC1
3550,0.13654603174603197,0.982,0.845453968253968,CC(C)COP(=O)(OCC(C)C)OCC(C)C
3551,0.46069866666666437,2.3209999999999997,1.8603013333333354,O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr
3552,0.14054603174603197,0.986,0.845453968253968,CCCCOP(=O)(OCCCC)OCCCC
3553,0.1711132075471694,1.146,0.9748867924528305,CCOP(=O)(OCC)SCCSCC
3554,0.04233529411764714,0.82,0.7776647058823528,CCOC(C)(C)OCC
3555,0.09321999999999908,1.028,0.9347800000000009,CCCC1OC1(CC)C(N)=O
3556,0.09454666666666633,0.8,0.8945466666666664,C=C(C)C#N
3557,0.11961176470588197,0.922,1.041611764705882,C=CC(=C)Cl
3558,0.016314736842105493,1.111,1.0946852631578945,CC(O)CCl
3559,0.03593529411764673,0.91,0.9459352941176468,CC(C)=NO
3560,0.2618499999999999,1.4569999999999999,1.19515,NC(=O)NO
3561,0.0053399999999999,1.653,1.65834,ClC(Cl)=C(Cl)Cl
3562,0.10726666666666718,0.937,0.8297333333333329,CC(=O)N(C)C
3563,0.0022499999999998632,1.66,1.65775,O=C(C(F)(F)Cl)C(F)(F)Cl
3564,0.03494999999999804,1.02,1.054949999999998,COC(=O)C1(C)CCCC2(C)C3CCC(C(C)C)=CC3=CCC12
3565,0.28041425287356203,1.75,2.030414252873562,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12
3566,0.18885599999999814,1.097,1.2858559999999981,CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1
3567,0.048615833333332636,0.93,0.8813841666666674,CC(=O)C=CC1C(C)=CCCC1(C)C
3568,0.06463600000000147,0.968,0.9033639999999985,CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
3569,0.0850951724137925,1.171,1.0859048275862075,CN1C(=O)OC(C)(C)C1=O
3570,0.03241750000000043,1.064,1.0964175000000005,C#CC(C)(O)c1ccccc1
3571,0.2662392156862734,1.411,1.6772392156862734,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
3572,0.22513653846153692,1.369,1.594136538461537,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
3573,0.21916538461538515,1.672,1.4528346153846148,ClC(COCC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
3574,0.10394111111111137,0.88,0.9839411111111114,C=C1CCC2CC1C2(C)C
3575,0.3395347826086952,2.042,1.7024652173913046,O=C1CCC(=O)N1Br
3576,0.16465999999999958,1.5,1.3353400000000004,O=C1CCC(=O)N1Cl
3577,0.01738285714285781,0.927,0.9443828571428579,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
3578,0.04228769230769314,0.91,0.9522876923076932,CC(C)(C)c1cccc(C(C)(C)C)c1O
3579,0.10588240000000049,1.207,1.1011175999999996,CCN1C(=O)C=CC1=O
3580,0.16231084337349322,1.3319999999999999,1.494310843373493,COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C
3581,0.12836470588235205,1.62,1.7483647058823522,O=C1c2ccccc2C(=O)c2c1ccc(C(=O)O)c2[N+](=O)[O-]
3582,0.5227737007874043,1.475,1.9977737007874043,O=C(Nc1ccc(Nc2ccc(NC(=O)c3ccccc3)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O)c1ccccc1
3583,0.3625190697674412,1.2919999999999998,1.654519069767441,Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
3584,0.4894754285714287,2.088,1.5985245714285714,Nc1cc(S(=O)(=O)O)c(O)c2c1C(=O)c1c(O)c(S(=O)(=O)O)cc(N)c1C2=O
3585,0.09777826086956565,1.456,1.5537782608695656,Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
3586,0.5890769230769219,1.751,2.340076923076922,O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12
3587,0.10037333333333365,1.248,1.3483733333333336,c1cc2ccc3cccc4ccc(c1)c2c34
3588,0.12305661538461332,1.115,1.2380566153846133,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
3589,0.4091911627906981,1.4669999999999999,1.876191162790698,O=C1c2ccc3nc(-c4ccccc4)sc3c2C(=O)c2ccc3nc(-c4ccccc4)sc3c21
3590,0.09468235294117511,1.2409999999999999,1.335682352941175,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
3591,0.09777826086956565,1.456,1.5537782608695656,Nc1cccc2c1C(=O)c1cccc(N)c1C2=O
3592,0.06057236842105107,1.07,1.1305723684210511,CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1
3593,0.14870451612903302,1.77,1.621295483870967,Cc1c(I)c(=O)n(-c2ccccc2)n1C
3594,0.036465753424655745,1.25,1.2864657534246557,CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1=O)C23
3595,0.024751999999999663,1.29,1.2652480000000004,O=C1C=CC(=O)c2ccccc21
3596,0.38455454545454604,1.591,1.975554545454546,O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13
3597,0.016130389610389706,2.0469999999999997,2.0631303896103894,Oc1c(I)cc(Cl)c2cccnc12
3598,0.012097142857141696,1.075,1.0870971428571417,CCC(=O)Oc1ccc(C(CC)=C(CC)c2ccc(OC(=O)CC)cc2)cc1
3599,0.21184166666666693,1.296,1.0841583333333331,COC(=O)C(OC(C)=O)=C(OC(C)=O)C(=O)OC
3600,0.23188444444444278,1.21,1.4418844444444427,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
3601,0.04925255813953511,1.4180000000000001,1.4672525581395353,O=C1c2ccccc2C(=O)c2cc(Cl)ccc21
3602,0.06776526315789422,1.192,1.1242347368421057,COC(=O)c1ccccc1C(=O)OC
3603,0.03966695652173957,1.3519999999999999,1.3916669565217394,COc1c(OC)c2occc2c2oc(=O)ccc12
3604,0.09777826086956565,1.456,1.5537782608695656,Nc1ccc2c(c1)C(=O)c1ccc(N)cc1C2=O
3605,0.05828370370370317,1.078,1.019716296296297,CCCOC(=O)c1ccccc1C(=O)OCCC
3606,0.03644719999999957,1.12,1.0835528000000005,C=CCOC(=O)c1ccccc1C(=O)OCC=C
3607,0.06702228571428714,1.03,0.9629777142857129,CCCCCOC(=O)c1ccccc1C(=O)OCCCCC
3608,0.1287683333333336,1.296,1.4247683333333336,COc1ccc(C(=O)c2ccccc2O)c(O)c1
3609,0.18682086956521782,1.526,1.7128208695652178,O=C(c1ccc(O)cc1O)c1ccc(O)cc1O
3610,0.12613333333333387,1.3019999999999998,1.4281333333333337,O=C(c1ccccc1)c1ccc(O)cc1O
3611,0.038422857142857536,1.083,1.1214228571428575,Cc1ccccc1C(=O)c1ccccc1
3612,0.18039709090909062,1.15,1.3303970909090905,Cc1ccccc1N=Nc1c(N)ccc2ccccc12
3613,0.094377575757576,1.27,1.364377575757576,O=Nc1c(O)ccc2ccccc12
3614,0.010810169491523691,1.107,1.1178101694915237,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
3615,0.18117822784810067,1.245,1.4261782278481008,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1-c1ccccc1
3616,0.0891970588235298,1.197,1.2861970588235299,c1ccc2c(c1)oc1ccccc12
3617,0.07878833333333368,1.252,1.3307883333333337,c1ccc2c(c1)sc1ccccc12
3618,0.17818947368420934,1.355,1.5331894736842093,O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12
3619,0.217519523809524,1.7,1.482480476190476,O=C(CCl)OC1=C(OC(=O)CCl)C(=O)OC1=O
3620,0.14668961538461667,1.29,1.1433103846153834,CCCC(=O)OC1=C(OC(=O)CCC)C(=O)OC1=O
3621,0.07150500000000037,1.33,1.4015050000000004,Oc1cc(O)c2ccccc2c1
3622,0.12703000000000064,1.63,1.5029699999999993,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
3623,0.12238909090909145,1.74,1.6176109090909085,O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl
3624,0.11789199999999933,0.983,0.8651080000000007,CCCCC(C(=O)OCC)C(=O)OCC
3625,0.10635111111111129,1.32,1.4263511111111113,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1
3626,0.10769999999999935,1.004,0.8963000000000007,CCOC(=O)C(CC)C(=O)OCC
3627,0.06410588235294168,1.166,1.2301058823529416,Nc1ccccc1C(=O)OCCc1ccccc1
3628,0.07142976744186114,1.252,1.3234297674418611,O=C(O)CCCc1c[nH]c2ccccc12
3629,0.08073333333333332,2.055,1.9742666666666668,O=C(O)C(O)=C(O)C(=O)O
3630,0.11306999999999978,1.4340000000000002,1.3209300000000004,COC(=O)C(O)=C(O)C(=O)OC
3631,0.06582918918918912,1.745,1.679170810810811,Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
3632,0.7459924137931022,1.7480000000000002,2.4939924137931024,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
3633,0.14111636363636393,1.607,1.748116363636364,Nc1cc(Cl)cc(C(=O)O)c1Cl
3634,0.0023096774193553937,1.168,1.1703096774193553,COC(=O)c1ccccc1N
3635,0.2939797790055301,1.19,1.48397977900553,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C
3636,0.008095789473684611,1.266,1.2740957894736846,Nc1cccc(-n2ccccc2=O)c1
3637,0.7244899999999999,1.798,2.52249,O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
3638,1.1188299999999995,2.64,1.5211700000000006,Nc1nc(=O)c2[nH]nnc2[nH]1
3639,0.03632571428571452,1.165,1.2013257142857146,O=C(C(=O)c1ccccc1)c1ccccc1
3640,0.06129463414634184,1.207,1.268294634146342,O=C(c1ccccc1)c1ccc(Cl)cc1
3641,0.05409999999999915,1.254,1.1999000000000009,CCN1CN(CO)C(=O)N(CO)C1
3642,0.057006666666667094,1.198,1.255006666666667,O=C(c1ccccc1)c1cccs1
3643,0.003495294117647263,0.865,0.8684952941176473,CCc1ccccc1CC
3644,0.05724999999999936,1.127,1.0697500000000006,COc1ccccc1C=O
3645,0.5850989830508466,1.6130000000000002,2.198098983050847,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
3646,0.030500666666666065,1.28,1.249499333333334,Oc1ccc2ccccc2c1
3647,0.1027927272727267,1.35,1.4527927272727268,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1
3648,0.056539130434781315,1.379,1.4355391304347813,O=C(CBr)c1ccc(-c2ccccc2)cc1
3649,0.1503906382978728,1.156,1.3063906382978727,c1ccc(Nc2ccc3ccccc3c2)cc1
3650,0.005495294117647265,0.863,0.8684952941176473,CCC(C)c1ccccc1
3651,0.10161228070175476,1.516,1.4143877192982452,CC(Cl)(Cl)C(=O)OCCOc1cc(Cl)c(Cl)cc1Cl
3652,0.07612380952380993,1.25,1.32612380952381,O=C(Oc1cccc(O)c1)c1ccccc1
3653,0.0759426415094333,1.119,1.0430573584905667,CCCOC(=O)c1ccc(C(=O)OCCC)nc1
3654,0.026729499999999407,1.0070000000000001,0.9802705000000007,CCCCOC(=O)c1ccccc1
3655,0.021488000000000618,0.9640000000000001,0.9854880000000007,CCCCCc1ccccc1O
3656,0.08940888888888843,1.273,1.1835911111111115,Cc1ccc2[nH]nnc2c1
3657,0.011770000000000502,1.383,1.3947700000000005,Nc1nc2ccccc2s1
3658,0.05142624999999901,0.887,0.835573750000001,CCCCCCCC1CCCC1=O
3659,0.021904761904762315,1.08,1.0580952380952378,C=C(C#N)C(=O)OC
3660,0.0019907692307685743,1.0490000000000002,1.0509907692307687,Cc1ccccc1S
3661,0.0018815999999994837,1.2,1.2018815999999994,Nc1ccccc1S
3662,0.24207272727272655,1.335,1.0929272727272734,CN(C)C(=S)SSC(=S)N(C)C
3663,0.006958333333333844,0.815,0.8080416666666661,CCC(C)CO
3664,0.0788824999999993,1.445,1.3661175000000008,BrC1CCCC1
3665,0.10536678571428504,1.026,0.920633214285715,CCN(CC)CC(=O)Nc1c(C)cccc1C
3666,0.05907208333333158,1.15,1.2090720833333315,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O
3667,0.06891404255319267,0.983,0.9140859574468073,CCCCC(CC)COC(=O)c1cccc(C(=O)OCC(CC)CCCC)c1
3668,0.03409058823529321,0.98,0.9459094117647068,CCCCOC(=O)C(C)O
3669,0.08690909090909105,1.6369999999999998,1.7239090909090908,O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1
3670,0.15157830508474412,1.45,1.601578305084744,N#CC(OC1OC(CO)C(O)C(O)C1O)c1ccccc1
3671,0.0211028571428582,1.131,1.1098971428571418,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC
3672,0.08592235294117567,1.725,1.6390776470588244,O=C(O)C1=CC(O)C(O)C(O)C1
3673,0.00451800000000091,0.9209999999999999,0.9255180000000008,C=C(C)C1CCC(C)(O)CC1
3674,0.007505624999999405,1.04,1.0324943750000006,CN(C)c1ccc(N=O)cc1
3675,0.13755657142857225,1.61,1.7475565714285723,O=C(O)CN(CC(=O)O)CC(=O)O
3676,0.08228958333333414,1.162,1.244289583333334,CC(C)Nc1nc(Cl)nc(NC(C)C)n1
3677,0.09384000000000037,1.141,1.2348400000000004,Nc1ccc(Oc2ccccc2)cc1
3678,0.06161090909090705,0.9209999999999999,0.982610909090907,CCC(C)CC(CC)Nc1ccc(NC(CC)CC(C)CC)cc1
3679,0.04649894736842142,1.13,1.1764989473684213,c1ccc(Sc2ccccc2)cc1
3680,0.04932000000000114,0.9640000000000001,0.9146799999999989,CC(C)=CCCC(C)CCOC(=O)Cc1ccccc1
3681,0.027779999999999694,1.409,1.3812200000000003,O=Cc1ccc(O)c(O)c1
3682,0.045338181818182166,1.014,0.9686618181818178,CCN(CCO)CCO
3683,0.2661884210526311,1.518,1.251811578947369,CCNC(=O)Nc1ncc([N+](=O)[O-])s1
3684,0.14556326530612396,0.9590000000000001,0.8134367346938761,CCCCCCC(CC=CCCCCCCCC(=O)OCCOC)OC(C)=O
3685,0.10006200000000032,1.1840000000000002,1.2840620000000005,O=C(O)C=Cc1ccccc1
3686,0.022533124999999377,1.055,1.0324668750000006,CC(=O)OCc1ccccc1
3687,0.04252708333333255,0.988,0.9454729166666674,CC(C)CC(=O)OCCc1ccccc1
3688,0.03149759999999935,0.992,0.9605024000000006,CC(C)CC(=O)OCC=Cc1ccccc1
3689,0.19129741935483802,1.402,1.210702580645162,NC(=O)Nc1ccc(Cl)cc1
3690,0.01453312499999937,1.047,1.0324668750000006,CC(=O)Oc1ccc(C)cc1
3691,0.2696258064516124,1.598,1.3283741935483877,CC(=O)Nc1ncc([N+](=O)[O-])s1
3692,0.11493599999999948,1.2790000000000001,1.1640640000000007,CC(=O)Nc1ccc(C(=O)CCl)cc1
3693,0.0011114285714290961,1.19,1.191111428571429,N#CCc1ccc(Cl)cc1
3694,0.030252173913045022,1.195,1.164747826086955,CC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl
3695,0.017287692307693114,0.935,0.9522876923076932,CC(C)(C)CC(C)(C)c1ccc(O)cc1
3696,0.006026470588234578,0.965,0.9589735294117654,C=CCc1ccc(OC)cc1
3697,0.01699037037036999,0.9540000000000001,0.9709903703703701,C=Cc1ccc(C)nc1
3698,0.025554999999999106,0.8170000000000001,0.791445000000001,CCN(CC)CCCC(C)N
3699,0.07378292682926746,0.9390000000000001,0.8652170731707326,CCN(CC)CCOCCO
3700,0.0028454545454548175,0.9129999999999999,0.9101545454545451,C=CC(=O)OCC
3701,0.16592000000000073,1.367,1.2010799999999993,O=C(NCO)NCO
3702,0.13427619047619188,0.945,0.8107238095238081,CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC
3703,0.12058709677419321,0.9540000000000001,0.8334129032258069,CC(C)COC(=O)CCCCC(=O)OCC(C)C
3704,0.11144444444444401,1.068,0.956555555555556,CCOC(=O)C=CC(=O)OCC
3705,0.06974166666666604,0.871,0.801258333333334,CC(=O)C=CC=C(C)CCC=C(C)C
3706,0.0857759999999993,0.879,0.7932240000000007,C=C(C)CCCC(C)CCOC(C)=O
3707,0.09212499999999935,0.91,0.8178750000000007,CC(=O)OCC=C(C)CCC=C(C)C
3708,0.09658148148148071,0.883,0.7864185185185193,CCC(=O)OCCC(C)CCC=C(C)C
3709,0.15790196078431484,1.01,0.8520980392156852,CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC
3710,0.08107131578947135,0.94,1.0210713157894713,CCCCCCC(O)CC=CCCCCCCCC(=O)O
3711,0.05475263157894661,0.856,0.8012473684210534,CC(C)=CCCC(C)=CC=O
3712,0.12865217391304284,1.008,0.8793478260869572,CCOC(=O)CCCCC(=O)OCC
3713,0.0031999999999998696,1.493,1.4898000000000002,Clc1ccc(Cl)nn1
3714,0.04352666666666716,0.898,0.8544733333333329,C=CC(=O)OCCCC
3715,0.08759249999999774,1.139,1.2265924999999978,CC1CC2OC2CC1COC(=O)C1CC2OC2CC1C
3716,0.0043440000000002366,0.973,0.9773440000000002,NCCO
3717,0.035953333333333726,1.065,1.1009533333333337,O=CCO
3718,0.029372413793103958,1.195,1.224372413793104,CCC[Si](Cl)(Cl)Cl
3719,0.06700526315789401,0.8370000000000001,0.7699947368421061,CC(C)(C)CC(C)(C)S
3720,0.01835000000000131,0.893,0.8746499999999987,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
3721,0.18769999999999942,1.176,0.9883000000000005,COP(=O)(OC)OC(C)=CC(=O)N(C)C
3722,0.0182190476190478,1.033,1.0147809523809521,CCCC(=O)Cl
3723,0.01694000000000051,0.898,0.8810599999999995,CCOC(C)=O
3724,0.012125000000000496,0.83,0.8178749999999995,CC(=O)C=C(C)C
3725,0.00027333333333379173,1.619,1.6187266666666662,O=C(O)CC(=O)O
3726,0.017333913043478644,1.251,1.2336660869565212,Nc1cccc(N)n1
3727,0.17843999999999993,1.46,1.28156,O=c1cc[nH]c(=S)[nH]1
3728,0.018180689655171722,0.935,0.9531806896551718,CC1CNCC(C)O1
3729,0.004495294117647153,0.8640000000000001,0.8684952941176473,CCc1cccc(CC)c1
3730,0.09140714285714291,1.021,0.929592857142857,CCOC(=O)CC(C)=O
3731,0.009830526315789845,1.111,1.1011694736842101,O=c1cccc[nH]1
3732,0.07527619047618961,0.8859999999999999,0.8107238095238103,C=C(C)C(=O)OCCCCCC
3733,0.133276190476192,0.9440000000000001,0.8107238095238081,CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC
3734,0.028525882352942178,0.997,0.9684741176470578,CCCCCCCCCCCC(=O)OCC(O)CO
3735,0.07427619047618972,0.885,0.8107238095238103,C=CCOC(=O)CCCCCC
3736,0.1494678571428586,1.129,0.9795321428571414,C=CCOC(=O)OCCOCCOC(=O)OCC=C
3737,0.00014928571428618476,0.8029999999999999,0.8028507142857138,CNCCN(C)C
3738,0.13362521739130484,1.12,0.9863747826086953,CC(=O)NCCO
3739,0.05813000000000024,1.188,1.1298699999999997,ClCCCCl
3740,0.0025655555555554876,0.83,0.8325655555555554,C1=CCCC1
3741,0.01924941176470507,1.023,1.0037505882352948,CC(C)(O)C#CC(C)(C)O
3742,0.061883076923077374,1.556,1.6178830769230774,NC(=S)NNC(N)=S
3743,0.06965999999999939,0.9309999999999999,0.8613400000000005,CCCCCCCCCCCC(=O)OCC(C)O
3744,0.09577083333333258,0.872,0.7762291666666674,CCCCCCCCOC(=O)CC
3745,0.030682758620689587,0.9590000000000001,0.9283172413793105,CCCCCC(=O)Cl
3746,0.045657142857142174,0.95,0.9956571428571421,CCCCCC(=O)O
3747,0.019660000000000344,0.8809999999999999,0.8613399999999996,C1CCOCC1
3748,0.07506317460317369,0.925,0.8499368253968264,CCCCCCCCCCCC(=O)NCCO
3749,0.02696666666666725,0.695,0.6680333333333327,CCCCCCC
3750,0.0028999999999995696,0.871,0.8738999999999996,CC=CC=CC=O
3751,0.07681111111111039,0.878,0.8011888888888896,CCCCCCOC(C)=O
3752,0.05649444444444485,0.78,0.7235055555555552,CCCCOCCCC
3753,0.019563076923077793,0.905,0.9245630769230778,CCCCCCCCCCCC(=O)O
3754,0.08294347826086879,0.841,0.7580565217391312,CCCCCCCCCCS
3755,0.09577083333333258,0.872,0.7762291666666674,CCCCCCCCCOC(C)=O
3756,0.11490370370370295,1.038,0.9230962962962971,CCCCCCCCCCCCBr
3757,0.02560188679245179,0.795,0.7693981132075483,CCCCCCNCCCCCC
3758,0.06215423728813674,0.887,0.9491542372881367,NCCCCCCNCCCCCCN
3759,0.13107307692307624,0.986,0.8549269230769238,COCCOCCOCCOCCOC
3760,0.04311797101449166,0.813,0.7698820289855083,CCCCCCCCCCCCCCCCN
3761,0.04880135135135144,0.847,0.7981986486486485,CCCCCCCCC=CCCCCCCCCO
3762,0.6362121142857209,1.36,1.996212114285721,CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)CC)CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O
3763,0.013442105263157034,0.937,0.923557894736843,CC(C)C(O)C(C)(C)CO
3764,0.3809333333333327,2.278,1.8970666666666673,NC(=O)CI
3765,0.0993200000000003,1.9,1.8006799999999996,O=C(O)C(=O)O
3766,0.10869446808510674,1.08,1.1886944680851068,C[Si](Cl)(c1ccccc1)c1ccccc1
3767,0.12672200000000022,1.3730000000000002,1.4997220000000004,CC(=O)NS(=O)(=O)c1ccc(N)cc1
3768,0.2402599999999988,1.5619999999999998,1.8022599999999986,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
3769,0.2653276595744687,1.432,1.6973276595744686,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
3770,0.223782222222223,1.431,1.654782222222223,O=C(O)C1C2CCC(O2)C1C(=O)O
3771,0.005739999999999634,1.547,1.5412600000000003,O=C(CO)c1coc(=O)c2c(O)cccc12
3772,0.020180000000000753,1.4,1.3798199999999992,O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
3773,0.14771560975609843,0.951,1.0987156097560984,CC1=CC(C)(C)Nc2ccccc21
3774,0.05887199999999959,1.308,1.2491280000000005,Cc1[nH]c(=O)[nH]c(=O)c1CO
3775,0.048669090909089885,2.35,2.39866909090909,Nc1c(Br)cc(Br)cc1Br
3776,0.234040851063829,1.89,1.655959148936171,Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1
3777,0.24986666666666624,1.52,1.2701333333333338,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
3778,0.04144344827586277,1.26,1.3014434482758628,Oc1cccc2cccnc12
3779,0.050644000000001466,1.234,1.1833559999999985,CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1
3780,0.06662999999999941,1.008,0.9413700000000006,CCN(CCC#N)c1cccc(C)c1
3781,0.4966875999999991,1.8159999999999998,2.312687599999999,O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1
3782,0.00821729729729781,1.406,1.4142172972972977,c1ccc2[nH]c(-c3cscn3)nc2c1
3783,0.10428999999999822,1.32,1.4242899999999983,NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
3784,0.07164149999999936,1.03,0.9583585000000007,CCN(CCC#N)c1ccccc1
3785,0.08887642857142808,1.52,1.431123571428572,O=C1C=C2C(=CCOC2O)O1
3786,0.012592000000000603,0.958,0.9454079999999994,CCC(O)C(C)CO
3787,0.11486153846153901,1.43,1.315138461538461,OCC(O)C(O)CO
3788,0.035426666666667606,0.9259999999999999,0.9614266666666675,CCCCC(CC)C(=O)O
3789,0.08565833333333372,0.97,0.8843416666666662,COC(OC)OC
3790,0.060742941176471055,1.176,1.236742941176471,C[Si](Cl)(Cl)c1ccccc1
3791,0.1071718518518523,1.315,1.4221718518518522,Nc1ccc(C(=O)O)cc1
3792,0.03689846153846088,1.109,1.1458984615384609,COc1cccc(O)c1
3793,0.11953600000000053,1.202,1.3215360000000005,NC(Cc1ccccc1)C(=O)O
3794,0.1172799999999996,1.3,1.1827200000000004,c1ccc(CSSCc2ccccc2)cc1
3795,0.14939333333333282,1.27,1.1206066666666672,CN(C)C(=O)Nc1ccc(Cl)cc1
3796,0.1556963157894733,1.199,1.0433036842105268,CCOc1ccc(NC(N)=O)cc1
3797,0.038937037037036326,1.147,1.1859370370370363,CNc1ccc(O)cc1
3798,0.03689846153846088,1.109,1.1458984615384609,COc1ccc(O)cc1
3799,0.008217333333334187,1.005,1.013217333333334,COc1ccc(OC)cc1
3800,0.0917759999999993,0.885,0.7932240000000007,CC(=O)OCCC(C)CCC=C(C)C
3801,0.04070999999999936,1.002,0.9612900000000006,CC(=O)OC(C)(C)Cc1ccccc1
3802,0.005406249999999724,0.9584,0.9638062499999998,N#CCCN
3803,0.036574999999998914,0.828,0.791425000000001,CCC(C)CCC(C)(O)CC
3804,0.06568727272727282,0.8740000000000001,0.9396872727272729,C1CN1
3805,0.12902238805969923,1.14,1.2690223880596991,C=CCN1CCC23CCCCC2C1Cc1ccc(O)cc13
3806,0.13115172413793053,1.208,1.0768482758620694,COP(=S)(OC)OC
3807,0.13415172413793042,1.2109999999999999,1.0768482758620694,COP(=O)(OC)SC
3808,0.25997846153846016,1.465,1.7249784615384602,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1
3809,0.0822545945945925,1.1,1.1822545945945926,CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C
3810,0.049602985074626016,1.4269999999999998,1.4766029850746258,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
3811,0.45159086206896193,1.82,1.3684091379310381,CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O
3812,0.09185833333333271,1.56,1.6518583333333328,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1
3813,0.09313082352941038,1.157,1.2501308235294104,COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC
3814,0.15549333333333148,1.29,1.4454933333333315,CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1
3815,0.5809924137931031,2.08,1.499007586206897,Nc1nc2nc[nH]c2c(=S)[nH]1
3816,0.30296216216216165,1.46,1.1570378378378383,O=NN(CCCl)C(=O)NCCCl
3817,0.011840000000000517,0.996,1.0078400000000005,CC(Cc1ccccc1)N(C)Cc1ccccc1
3818,0.03734545454545468,0.946,0.9833454545454546,CC(N)Cc1ccccc1
3819,0.14191428571428566,1.2429999999999999,1.3849142857142855,ClC=CCl
3820,0.03322947368421114,0.982,0.9487705263157888,NCCCO
3821,0.0001771428571438749,0.87,0.8701771428571439,C1CCC2(CC1)CCCCC2
3822,0.04636307692307762,1.1,1.0536369230769225,C1COCC2(C1)CO2
3823,0.06774666666666684,0.976,0.9082533333333331,C1CC2CC12
3824,0.07096583333333406,1.091,1.020034166666666,C1C2CC2C2CC12
3825,0.24765032258064368,1.3130000000000002,1.5606503225806438,c1ccc2c(c1)cc1ccc3cc4ccccc4c4ccc2c1c34
3826,0.2010742857142842,1.3780000000000001,1.5790742857142843,c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54
3827,0.24765032258064368,1.3130000000000002,1.5606503225806438,c1ccc2c(c1)cc1c3ccccc3c3cccc4ccc2c1c43
3828,0.19783749999999878,1.229,1.4268374999999989,c1ccc2c(c1)Cc1ccc3ccc4ccccc4c3c1-2
3829,0.2010742857142842,1.3780000000000001,1.5790742857142843,c1ccc2c(c1)-c1ccc3ccc4cccc5cc-2c1c3c45
3830,0.21921066666666555,1.4040000000000001,1.6232106666666657,c1ccc2c(c1)-c1nc3ccccc3c3c1c-2nc1ccccc13
3831,0.07900780487804893,1.3090000000000002,1.388007804878049,c1cc2ccc3cncc4ccc(c1)c2c34
3832,0.15016909090908936,1.308,1.4581690909090894,c1ccc2c(c1)ccc1[nH]c3ccc4ccccc4c3c12
3833,0.20776206896551552,1.232,1.4397620689655155,c1ccc2c(c1)ccc1c2ccc2ccc3ccccc3c21
3834,0.11064347826086984,1.291,1.4016434782608698,c1ccc2c(c1)ncc1cnc3ccccc3c12
3835,0.20307428571428443,1.376,1.5790742857142843,c1cc2ccc3c4cccc5ccc(c6ccc(c1)c2c36)c54
3836,0.16966923076923113,1.286,1.4556692307692312,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
3837,0.10237333333333365,1.246,1.3483733333333336,C1=Cc2cc3ccccc3c3cccc1c23
3838,0.10237333333333365,1.246,1.3483733333333336,C1=Cc2c3ccccc3cc3cccc1c23
3839,0.14583000000000035,1.296,1.4418300000000004,c1ccc2c(c1)cc1c3c2ccc2cccc(c23)C1
3840,0.16966923076923113,1.286,1.4556692307692312,c1ccc2c(c1)-c1cccc3cc4ccccc4c-2c13
3841,0.1343139130434785,1.2919999999999998,1.4263139130434783,c1ccc2c(c1)ccc1sc3ccccc3c12
3842,0.16966923076923113,1.286,1.4556692307692312,c1ccc2c3c(ccc2c1)-c1cccc2cccc-3c12
3843,0.10037333333333365,1.248,1.3483733333333336,c1ccc2c(c1)-c1cccc3cccc-2c13
3844,0.153023529411765,1.337,1.490023529411765,c1ccc2nc3c(cc2c1)-c1cccc2cccc-3c12
3845,0.04959250000000037,1.187,1.2365925000000004,C1=Cc2cccc3cccc1c23
3846,0.19783749999999878,1.229,1.4268374999999989,c1ccc2c(c1)Cc1c-2ccc2ccc3ccccc3c12
3847,0.17166923076923113,1.284,1.4556692307692312,C1=Cc2cc3c4ccccc4ccc3c3cccc1c23
3848,0.14171500000000048,1.19,1.3317150000000004,c1ccc2c(c1)c1ccccc1c1ccccc21
3849,0.057715000000000405,1.274,1.3317150000000004,c1ccc2c(c1)ccc1c3ccccc3ccc21
3850,0.1269353191489364,1.239,1.3659353191489365,c1ccc2c(c1)ccc1c3ccncc3ccc21
3851,0.1269353191489364,1.239,1.3659353191489365,c1ccc2c(c1)ccc1c3cccnc3ccc21
3852,0.1269353191489364,1.239,1.3659353191489365,c1ccc2c(c1)ccc1c2ccc2cccnc21
3853,0.11550521739130493,1.2009999999999998,1.3165052173913048,C1=Cc2c(ccc3c2ccc2ccccc23)C1
3854,0.20776206896551552,1.232,1.4397620689655155,c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc12
3855,0.1962210526315773,1.274,1.4702210526315773,c1ccc2c(c1)ccc1nc3ccc4ccccc4c3cc12
3856,0.1962210526315773,1.274,1.4702210526315773,c1ccc2c(c1)ccc1cc3ccc4ccccc4c3nc12
3857,0.1962210526315773,1.274,1.4702210526315773,c1ccc2c(c1)ccc1nc3c(ccc4ccccc43)cc12
3858,0.07239783783783826,1.187,1.2593978378378383,c1ccc2c(c1)cnc1ccccc12
3859,0.05151666666666688,1.25,1.3015166666666669,c1cnc2c(c1)ccc1ncccc12
3860,0.01477235294117607,1.301,1.2862276470588239,c1cnc2c(c1)ccc1cc[nH]c12
3861,0.13150521739130472,1.185,1.3165052173913048,c1ccc2c(c1)Cc1c-2ccc2ccccc12
3862,0.014772352941175848,1.301,1.286227647058824,c1ccc2c(c1)[nH]c1cnccc12
3863,0.018384615384615444,1.183,1.2013846153846155,c1ccc2cnncc2c1
3864,0.011075200000000063,1.27,1.2589248,c1cc2cnncc2cn1
3865,0.018384615384615444,1.183,1.2013846153846155,c1ccc2ncncc2c1
3866,0.14147333333333356,1.16,1.3014733333333335,C1=Nc2ccccc2Oc2ccccc21
3867,0.07239783783783826,1.187,1.2593978378378383,c1ccc2nc3ccccc3cc2c1
3868,0.09188500000000044,1.197,1.2888850000000005,c1ccc2c(c1)Cc1ccccc1S2
3869,0.08729000000000053,1.2429999999999999,1.3302900000000004,c1ccc2c(c1)Oc1ccccc1O2
3870,0.09221368421052678,1.278,1.3702136842105268,c1ccc2c(c1)Oc1ccccc1S2
3871,0.0606100000000005,1.242,1.1813899999999995,c1ccc2[nH]ncc2c1
3872,0.04702260869565178,1.196,1.2430226086956517,c1ccc2nocc2c1
3873,0.07134999999999936,1.11,1.1813499999999995,c1ccc2occc2c1
3874,0.025833600000000345,1.272,1.2978336000000004,c1ccc2sncc2c1
3875,0.006209999999999827,1.368,1.3617900000000003,c1ccc2nsnc2c1
3876,0.04702260869565178,1.196,1.2430226086956517,c1ccc2ocnc2c1
3877,0.008229999999999293,1.213,1.2212299999999994,c1ccc2c(c1)OCO2
3878,0.10464959999999945,1.02,1.1246495999999995,c1ccn2cccc2c1
3879,0.038365714285715,1.08,1.041634285714285,C1CN2CCN1CC2
3880,0.0836288888888892,0.976,1.0596288888888892,C1C2CC3CC1CC(C2)C3
3881,0.061584000000000305,1.071,1.0094159999999996,C1CC2OC2C1
3882,0.011449999999999294,0.97,0.9814499999999993,C1CCC2OC2C1
3883,0.01150750000000067,0.958,0.9464924999999993,C1CCCC2OC2CC1
3884,0.014021249999999208,1.153,1.1389787500000008,C1CC2OC2CCC2OC12
3885,0.03546499999999919,0.9470000000000001,0.9115350000000009,C1CCCCCC2OC2CCCC1
3886,0.01851500000000017,0.79,0.7714849999999999,C1CCCC1
3887,0.11375846153846148,1.055,1.1687584615384614,c1cnoc1
3888,0.04618714285714298,1.1159999999999999,1.069812857142857,c1c[nH]cn1
3889,0.10517384615384628,1.274,1.1688261538461537,c1c[nH]nn1
3890,0.0017625000000003332,1.103,1.1012374999999996,c1ccnnc1
3891,0.04623749999999971,1.055,1.1012374999999996,c1cncnc1
3892,0.07023749999999973,1.031,1.1012374999999996,c1cnccn1
3893,0.016143999999999714,1.173,1.1891439999999998,c1ncncn1
3894,0.018515000000000503,0.79,0.7714849999999995,C1CCCCCC1
3895,0.019515000000000393,0.7909999999999999,0.7714849999999995,C1CCCCCCC1
3896,0.019514999999999505,0.7909999999999999,0.7714850000000004,C1CCCCCCCCC1
3897,0.01851499999999895,0.79,0.7714850000000011,C1CCCCCCCCCCC1
3898,0.11983399999999922,1.089,0.9691660000000007,C1COCCOCCOCCO1
3899,0.08345999999999854,1.14,1.2234599999999984,C#CC1(OC(C)=O)CCC2C3CCC4=CC(OC(C)=O)CCC4C3CCC21C
3900,0.011715000000000142,1.9,1.911715,ClC1=C(Cl)C2(Cl)C3C(Cl)OC(Cl)C3C1(Cl)C2(Cl)Cl
3901,0.09578852459016463,1.17,1.2657885245901646,CN1CCC23CCCCC2C1Cc1ccc(O)cc13
3902,0.10116478260869655,1.36,1.2588352173913036,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
3903,0.17344651162790647,1.216,1.0425534883720935,COC(=O)C=C(C)OP(=O)(OC)OC
3904,0.17987843137254877,1.2009999999999998,1.021121568627451,CCOP(=S)(OCC)SCSCC
3905,0.1441132075471695,1.119,0.9748867924528305,CCOP(=S)(OCC)OCCSCC
3906,0.17813454545454654,1.176,0.9978654545454534,CCOP(=S)(OCC)SCCSCC
3907,0.04578285714285668,1.11,1.0642171428571434,CCOP(=S)(S)OCC
3908,0.085104810126584,0.983,0.897895189873416,CCCCC(CC)COP(=O)(O)OCC(CC)CCCC
3909,0.09669999999999979,1.3840000000000001,1.4807,O=CC(=O)O
3910,0.01381750000000026,1.266,1.2798175000000003,NC(=O)N1c2ccccc2C=Cc2ccccc21
3911,0.03724800000000017,1.368,1.4052480000000003,COc1c2occc2cc2ccc(=O)oc12
3912,0.010605500000000712,1.122,1.1326055000000008,CC(N)Cc1c[nH]c2ccccc12
3913,0.02242666666666593,1.124,1.1015733333333342,CNC(C)C(O)c1ccccc1
3914,0.04423428571428656,1.295,1.2507657142857134,CCOP(=S)(OCC)Oc1ccc2c(C)cc(=O)oc2c1
3915,0.21914559999999872,1.5619999999999998,1.7811455999999986,CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O
3916,0.1121844000000003,1.527,1.4148155999999996,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl
3917,0.010637288135591838,1.176,1.1866372881355918,CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl
3918,0.11067142857142809,1.291,1.401671428571428,CC(=C(CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
3919,0.04654928571428518,0.882,0.9285492857142852,C=CCc1ccccc1
3920,0.03734545454545468,0.946,0.9833454545454546,CC(N)Cc1ccccc1
3921,0.3396266666666674,2.032,1.6923733333333326,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
3922,0.02741619047619026,0.99,1.0174161904761903,Cc1cc(C)on1
3923,0.15715319148936113,1.31,1.152846808510639,CCS(=O)CCSP(=O)(OC)OC
3924,0.18205565217391273,1.9080000000000001,1.7259443478260874,OC(O)C(Cl)(Cl)Cl
3925,0.07323586206896437,1.23,1.3032358620689644,CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C
3926,0.08027428571428463,1.15,1.2302742857142845,N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1
3927,0.0739294444444425,1.011,1.0849294444444424,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O
3928,0.01476000000000055,1.416,1.4012399999999994,NC(CO)C(=O)O
3929,0.058842857142856975,1.605,1.663842857142857,FC(F)(F)C(Cl)=C(Cl)C(F)(F)F
3930,0.05613846153846014,1.21,1.26613846153846,CC=C(C)C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)OC)C(C)(C)O)C12
3931,0.5538377358490574,1.403,1.9568377358490574,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
3932,0.27528631578947294,1.425,1.700286315789473,CC1Cc2c(Cl)cc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
3933,0.1135282352941156,1.107,1.2205282352941156,CN(C)CCCN1c2ccccc2CCc2cc(O)ccc21
3934,0.09064675925925592,0.97,0.8793532407407441,COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O
3935,0.049361724137932494,1.306,1.2566382758620676,CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2
3936,0.021422857142856522,1.115,1.0935771428571435,CCN(CC)C(=O)c1ccc(O)c(OC)c1
3937,0.04866262295081847,1.248,1.2966626229508185,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
3938,0.24814526315789553,2.717,2.4688547368421045,O=[N+]([O-])c1cc(I)c(O)c(I)c1
3939,0.1706274999999997,1.891,1.7203725000000003,O=P(O)(O)OCC(Cl)(Cl)Cl
3940,0.09778947368421109,1.5119999999999998,1.6097894736842109,FC(F)(F)C(Cl)Cl
3941,0.2350994736842109,1.9,2.135099473684211,FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F
3942,0.032249032258064636,1.95,1.9822490322580646,FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F
3943,0.08031714285714253,1.9,1.9803171428571424,FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F
3944,0.08358999999999961,1.75,1.8335899999999996,FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)C(F)(F)F
3945,0.38783960784313676,1.338,1.7258396078431368,OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
3946,0.07402388059701481,1.8619999999999999,1.787976119402985,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br
3947,0.19609440000000045,1.7690000000000001,1.9650944000000006,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
3948,0.05084210526315758,1.73,1.6791578947368424,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
3949,0.028329629629629594,1.71,1.6816703703703704,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
3950,0.1618424137931036,1.4669999999999999,1.3051575862068963,O=[N+]([O-])c1ccc(OP(=O)(OCCCl)OCCCl)cc1
3951,0.13570500000000107,1.3,1.164294999999999,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
3952,0.0802874999999994,1.758,1.6777125000000006,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
3953,0.005947096774193028,1.4469999999999998,1.4410529032258068,FC(F)(F)c1nc2ccccc2[nH]1
3954,0.2192950819672126,1.571,1.7902950819672125,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
3955,0.08395999999999937,1.73,1.8139599999999994,Fc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F
3956,0.07900780487804893,1.3090000000000002,1.388007804878049,c1cc2ccc3ccnc4ccc(c1)c2c34
3957,0.11215555555555379,1.192,1.3041555555555537,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
3958,0.15440500000000013,1.46,1.3055949999999998,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O
3959,0.07846740740740743,1.511,1.5894674074074073,O=[N+]([O-])c1c(F)cc(F)c(F)c1F
3960,0.09793279999999904,1.0759999999999998,0.9780672000000008,CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1
3961,0.06461304347825902,1.35,1.4146130434782591,CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23
3962,0.0845799999999981,1.06,1.1445799999999982,CCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
3963,0.18487349397590203,1.129,1.313873493975902,OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
3964,0.14080538461538472,1.1640000000000001,1.3048053846153849,Cc1cc2ccccc2c2cc3ccccc3cc12
3965,0.14080538461538472,1.1640000000000001,1.3048053846153849,Cc1cccc2c1ccc1cc3ccccc3cc12
3966,0.06659428571428627,1.59,1.5234057142857138,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
3967,0.06659428571428627,1.59,1.5234057142857138,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
3968,0.020405999999999924,1.706,1.7264059999999999,Fc1c(Cl)c(F)c(Cl)c(F)c1Cl
3969,0.042813548387096834,1.483,1.525813548387097,FC(F)(F)c1cc(Cl)ccc1Cl
3970,0.089098064516129,1.425,1.514098064516129,Nc1ccc(Cl)c(C(F)(F)F)c1
3971,0.07703200000000021,1.965,1.8879679999999999,O=[N+]([O-])c1cc(Br)cc(F)c1O
3972,0.13016413793103476,1.536,1.6661641379310348,O=C(O)c1cc(Cl)ccc1O
3973,0.065633103448276,1.1440000000000001,1.2096331034482761,Fc1cccc2ccccc12
3974,0.05986375000000077,1.36,1.3001362499999993,CCOP(=O)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
3975,0.06418628571428542,1.245,1.1808137142857147,Fc1ccccc1-c1ccccc1
3976,0.08657333333333428,1.015,1.1015733333333342,CNC(C)C(O)c1ccccc1
3977,0.14067219512195162,1.433,1.5736721951219517,CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
3978,0.065633103448276,1.1440000000000001,1.2096331034482761,Fc1ccc2ccccc2c1
3979,0.10718628571428535,1.288,1.1808137142857147,Fc1ccc(-c2ccccc2)cc1
3980,0.10053523809523912,1.198,1.0974647619047608,COP(=O)(OC)OC(C)=CC(=O)OC(C)c1ccccc1
3981,0.0005621052631574752,1.227,1.2264378947368426,CC(=O)OCc1ccc2c(c1)OCO2
3982,0.08450076923076932,1.0590000000000002,1.1435007692307695,N#CCc1ccccc1F
3983,0.10411333333333328,1.645,1.5408866666666667,O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1
3984,0.18235466666666666,1.679,1.4966453333333334,O=[N+]([O-])c1cc([N+](=O)[O-])c(F)cc1F
3985,0.3299732352941167,1.65,1.9799732352941166,O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O
3986,0.09541285714285763,1.406,1.3105871428571423,CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl
3987,0.04781354838709673,1.4780000000000002,1.525813548387097,FC(F)(F)c1ccc(Cl)c(Cl)c1
3988,0.03621333333333343,1.3359999999999999,1.3722133333333333,O=C=Nc1cccc(C(F)(F)F)c1
3989,0.17714399999999975,1.65,1.4728560000000002,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
3990,0.16451499999999952,1.41,1.2454850000000004,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1
3991,0.05569199999999919,0.997,0.9413080000000008,CNC(=O)Oc1cc(C(C)C)cc(C(C)C)c1
3992,0.07285599999999937,1.196,1.1231440000000006,O=C(CF)Nc1ccccc1
3993,0.07225894736842142,1.23,1.3022589473684214,Fc1ccc(Oc2ccc(F)cc2)cc1
3994,0.11163823529411765,1.4780000000000002,1.5896382352941179,O=C(O)C=Cc1ccc(O)c(O)c1
3995,0.08721333333333359,1.285,1.3722133333333335,N#Cc1ccc(OC(F)(F)F)cc1
3996,0.031210000000001292,1.3869999999999998,1.3557899999999985,CN(C)C(=O)CCNc1ccc(Br)cc1
3997,0.15438956521739122,1.558,1.7123895652173913,COS(=O)(=O)C(F)(F)F
3998,0.22597640000000085,1.42,1.194023599999999,CCOP(=S)(N=C1SCCS1)OCC
3999,0.03948461538461556,1.361,1.4004846153846155,FC(F)(F)COCC(F)(F)F
4000,0.10518349206349309,1.168,1.0628165079365068,CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1
4001,0.0592437735849054,1.14,1.0807562264150945,CCOP(=S)(CC)Sc1ccc(C)cc1
4002,0.032273333333334264,1.125,1.1572733333333343,ClCCNCCCl
4003,0.0246436363636372,0.915,0.9396436363636372,CCCCCCCCCC(=O)O
4004,0.05953023255813872,0.805,0.7454697674418613,CCCCCCCCCCF
4005,0.00558999999999954,1.828,1.8335899999999996,FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C1(F)F
4006,0.050642000000000076,1.78,1.830642,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F
4007,0.06731764705882393,2.184,2.1166823529411762,FC(F)(Br)C(F)(F)C(F)(F)C(F)(F)Br
4008,0.05784782608695682,1.745,1.6871521739130433,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
4009,0.09797669902912642,2.024,1.9260233009708736,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
4010,0.20353647058823454,1.745,1.9485364705882346,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
4011,0.06250888888888873,1.74,1.8025088888888887,FC1(F)C(Cl)=C(Cl)C(F)(F)C(F)(F)C1(F)F
4012,0.032800000000000384,1.419,1.4518000000000004,FC(F)(F)C(Cl)CCl
4013,0.06014838709677428,1.7409999999999999,1.6808516129032256,FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
4014,0.1153774545454529,1.266,1.381377454545453,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1
4015,0.11570909090909076,1.5090000000000001,1.3932909090909094,FCCOC(Cl)C(Cl)(Cl)Cl
4016,0.6324281690140838,1.598,2.230428169014084,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
4017,0.061490000000000045,1.244,1.30549,Fc1ccccc1Cl
4018,0.054207272727272215,1.158,1.2122072727272721,Nc1ccccc1F
4019,0.07764129032258116,1.286,1.3636412903225812,OCc1ccc(C(F)(F)F)cc1
4020,0.035976800000000475,1.102,1.0660231999999996,CC(=O)c1cccnc1
4021,0.13037481481481494,1.3,1.430374814814815,O=[N+]([O-])c1ccc(F)c(Cl)c1
4022,0.04357416666666625,1.337,1.2934258333333337,O=[N+]([O-])c1ccc(F)cc1
4023,0.06342695652173869,0.99,1.0534269565217387,FCc1ccccc1
4024,0.059623125000000554,1.275,1.3346231250000005,FC(F)C(F)(F)Oc1ccccc1
4025,0.11852451612903292,1.275,1.3935245161290328,O=C(O)C(F)=Cc1ccccc1
4026,0.016335384615384863,1.207,1.223335384615385,Fc1ccc(CCl)cc1
4027,0.05242695652173901,1.001,1.053426956521739,Cc1ccc(F)cc1
4028,0.07949000000000006,1.226,1.30549,Fc1ccc(Cl)cc1
4029,0.009705882352941009,1.925,1.915294117647059,Fc1ccc(I)cc1
4030,0.05242695652173901,1.001,1.053426956521739,Cc1cccc(F)c1
4031,0.011081818181818637,0.831,0.8199181818181813,CCSCC
4032,0.1553052631578944,3.005,2.8496947368421055,FC(Br)(Br)Br
4033,0.03704705882352988,2.102,2.1390470588235297,FC(Cl)(Cl)Br
4034,0.023189743589743905,2.13,2.153189743589744,FC(F)(F)CI
4035,0.00683809523809531,2.31,2.3031619047619047,FC(Br)C(F)(F)Br
4036,0.055809999999999915,1.9180000000000001,1.97381,FC(Cl)C(F)(F)Br
4037,0.031190476190476435,1.5819999999999999,1.6131904761904763,FC(F)C(Cl)(Cl)Cl
4038,0.028999999999999693,1.645,1.6160000000000003,FC(Cl)(Cl)C(Cl)Cl
4039,0.031190476190476435,1.5819999999999999,1.6131904761904763,FC(Cl)C(F)(Cl)Cl
4040,0.031190476190476435,1.5819999999999999,1.6131904761904763,FC(F)(Cl)C(Cl)Cl
4041,0.0814999999999999,1.776,1.6945000000000001,FC(Cl)(Cl)C(Cl)(Cl)Cl
4042,0.12540909090909103,1.578,1.703409090909091,FC(F)(F)C(Cl)(Cl)Cl
4043,0.14412941176470584,2.331,2.186870588235294,FC(F)(Cl)C(F)(Cl)I
4044,0.30009629629629675,2.9210000000000003,2.6209037037037035,FC(F)(I)C(F)(F)I
4045,0.09358999999999962,1.74,1.8335899999999996,FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
4046,0.03518999999999983,1.655,1.6901899999999999,FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
4047,0.012337499999999668,1.681,1.6933374999999997,FC(F)(F)C(F)(Cl)C(F)(Cl)C(F)(F)F
4048,0.03518999999999983,1.655,1.6901899999999999,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
4049,0.10280659340659382,2.063,1.9601934065934064,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
4050,0.07478399999999907,1.751,1.6762160000000008,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
4051,0.029899999999999816,1.6369999999999998,1.6668999999999996,FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
4052,0.07648125000000006,1.5190000000000001,1.5954812500000002,OCC(F)(F)C(F)(F)C(F)(F)C(F)F
4053,0.21146980392156745,1.34,1.5514698039215675,CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
4054,0.0006258064516129203,1.472,1.471374193548387,COC(=O)C(F)(F)C(F)(F)C(F)(F)F
4055,0.012628571428571211,1.396,1.3833714285714287,CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
4056,0.060805263157894585,1.571,1.6318052631578945,O=C(OC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
4057,0.10024488888888738,1.121,1.2212448888888874,CC(CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1
4058,0.1866683333333321,1.41,1.596668333333332,COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43
4059,0.01875757575757575,0.795,0.8137575757575758,CC[Si](F)(CC)CC
4060,0.1268250000000002,1.685,1.8118250000000002,FC(F)CBr
4061,0.12334142857142871,1.166,1.2893414285714286,OCC(F)F
4062,0.13612857142857138,1.036,1.1721285714285714,COC(F)F
4063,0.028950000000000253,1.485,1.5139500000000004,FC(Cl)C(Cl)Cl
4064,0.24457142857142844,1.213,1.4575714285714285,FC(F)C(F)F
4065,0.038510344827586085,1.4240000000000002,1.4625103448275862,COC(F)=C(C(F)(F)F)C(F)(F)F
4066,0.15536333333333396,1.72,1.564636666666666,CCCC(=O)Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1OC(=O)CCC
4067,0.04067399999999877,1.401,1.4416739999999988,O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F
4068,0.14152804878048575,1.148,1.2895280487804857,CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O
4069,0.0372800000000002,1.33,1.3672800000000003,CC(=O)Nc1ccc2c(c1)Cc1cc(O)ccc1-2
4070,0.037742500000001566,1.162,1.1242574999999984,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
4071,0.0499991999999998,1.45,1.4000008000000002,O=[N+]([O-])c1cc(F)ccc1F
4072,0.060302222222222035,1.4480000000000002,1.3876977777777781,Nc1ccc(F)c([N+](=O)[O-])c1
4073,0.010928571428570732,1.041,1.0300714285714292,CN(C)c1ccc(-c2ccc(N(C)C)cc2)cc1
4074,0.09003399999999973,1.165,1.2550339999999998,Fc1ccccc1F
4075,0.06417714285714227,1.217,1.2811771428571423,Oc1ccccc1F
4076,0.1714144000000002,1.226,1.3974144000000002,Nc1ccc(F)c(Cl)c1
4077,0.11973714285714343,1.264,1.3837371428571434,Fc1ccc(F)c(F)c1
4078,0.05822434782608665,1.2890000000000001,1.3472243478260868,Nc1ccc(F)cc1F
4079,0.03330399999999978,1.266,1.2326960000000002,CC(=O)CC(=O)C(F)(F)F
4080,0.17265249999999988,1.681,1.5083475000000002,Nc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-]
4081,0.20936814814814841,1.3330000000000002,1.5423681481481486,O=S(=O)(F)c1ccccc1
4082,0.1815155555555561,1.14,1.321515555555556,F[Si](F)(F)c1ccccc1
4083,0.0963116129032262,1.381,1.4773116129032262,Nc1cc(N)cc(C(F)(F)F)c1
4084,0.054522142857143185,1.29,1.3445221428571432,N#Cc1cccc(C(F)(F)F)c1
4085,0.06417714285714227,1.217,1.2811771428571423,Oc1ccc(F)cc1
4086,0.06722666666666643,0.955,0.8877733333333335,CC(C)CNC(=O)CF
4087,0.07399199999999961,1.287,1.3609919999999995,N#CCC(=O)O
4088,0.09003399999999973,1.165,1.2550339999999998,Fc1cccc(F)c1
4089,0.054207272727272215,1.158,1.2122072727272721,Nc1cccc(F)c1
4090,0.08517419354838673,1.273,1.1878258064516132,CCOC(=O)CC(=O)C(F)(F)F
4091,0.10673714285714331,1.2770000000000001,1.3837371428571434,Fc1cc(F)cc(F)c1
4092,0.008937599999999435,0.89,0.8989375999999994,FC1CCCCC1
4093,0.06867999999999985,1.1179999999999999,1.1866799999999997,Fc1cccnc1
4094,0.06867999999999985,1.1179999999999999,1.1866799999999997,Fc1ccccn1
4095,0.03153333333333319,1.653,1.6845333333333332,FC(F)(F)SSC(F)(F)F
4096,0.08993687500000025,0.985,0.8950631249999997,NCCCCCC(N)=O
4097,0.011385185185185609,0.7829999999999999,0.7716148148148143,CCCCCCF
4098,0.08576421052631544,1.235,1.3207642105263155,CC(O)C(F)(F)F
4099,0.009607692307692428,1.709,1.7186076923076925,C=CC(F)(Cl)C(F)(F)Br
4100,0.07484240000000031,1.369,1.4438424000000003,CC(O)C(F)(F)C(F)(F)F
4101,0.08358999999999961,1.75,1.8335899999999996,FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)F
4102,0.09606148148148153,1.534,1.6300614814814816,OCC(F)(F)C(F)(F)C(F)(F)F
4103,0.04487407407407429,1.4369999999999998,1.4818740740740741,COC(F)(F)C(F)(F)C(F)(F)F
4104,0.01658571428571398,1.6440000000000001,1.660585714285714,O=C(Cl)C(F)(F)C(F)(F)C(F)(F)F
4105,0.22354222222222186,1.679,1.902542222222222,O=C(O)C(F)(F)C(F)(F)C(F)(F)F
4106,0.1466358974358979,2.474,2.3273641025641023,FC(F)(I)C(F)(F)C(F)(F)C(F)(F)I
4107,0.2399266666666664,1.774,2.0139266666666664,O=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
4108,0.2607967567567562,1.848,2.1087967567567563,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
4109,0.20663733333333267,1.735,1.9416373333333328,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
4110,0.020037931034482925,1.703,1.6829620689655171,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
4111,0.051527857142857014,1.646,1.697527857142857,OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
4112,0.07330545454545478,1.63,1.556694545454545,COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
4113,0.018600000000000394,1.594,1.5753999999999997,N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N
4114,0.015400000000000302,1.76,1.7445999999999997,O=C1OC(=O)C(F)(F)C(F)(F)C1(F)F
4115,0.20339749999999968,1.642,1.8453974999999996,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F
4116,0.008284615384615224,1.546,1.5542846153846153,N#CC(F)(F)C(F)(F)C(F)(F)C#N
4117,0.0646675000000001,1.526,1.5906675000000001,OCC(F)(F)C(F)(F)C(F)(F)CO
4118,0.03144800000000014,1.393,1.4244480000000002,COC(=O)C(F)(F)C(F)(F)F
4119,0.120262857142857,1.526,1.646262857142857,O=C(O)C(F)F
4120,0.0875330769230771,1.453,1.5405330769230772,OCC(F)(F)C(F)C(F)(F)F
4121,0.04144347826087014,1.194,1.23544347826087,CCOC(=O)C(F)(F)F
4122,0.015541333333333185,1.4169999999999998,1.4014586666666666,O=[N+]([O-])c1ccccc1C(F)(F)F
4123,0.14903,1.432,1.58103,O=C(O)c1c(F)cccc1F
4124,0.3187709090909103,2.67,2.9887709090909103,O=C1OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21
4125,0.010346923076922643,1.3519999999999999,1.3416530769230772,O=Cc1c(F)cccc1Cl
4126,0.08262869565217423,1.331,1.4136286956521742,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
4127,0.030751724137931147,1.472,1.5027517241379311,COc1c(F)c(F)c(F)c(F)c1F
4128,0.17513454545454366,1.023,1.1981345454545436,CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
4129,0.08994965517241416,1.617,1.7069496551724141,FC(F)(F)c1ccccc1Br
4130,0.09554692307692303,1.2930000000000001,1.3885469230769232,Fc1ccccc1C(F)(F)F
4131,0.1023393103448278,1.38,1.4823393103448277,Nc1ccc(F)cc1C(F)(F)F
4132,0.03765307692307718,1.304,1.3416530769230772,O=C(Cl)c1ccccc1F
4133,0.10173081081081081,1.7369999999999999,1.635269189189189,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1O
4134,0.04530285714285731,1.216,1.2613028571428573,Fc1cccc2cccnc12
4135,0.04530285714285753,1.216,1.2613028571428575,Fc1ccnc2ccccc12
4136,0.1520016326530622,1.5019999999999998,1.654001632653062,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
4137,0.04530285714285753,1.216,1.2613028571428575,Fc1ccc2ncccc2c1
4138,0.04530285714285753,1.216,1.2613028571428575,Fc1ccc2cccnc2c1
4139,0.003107826086956811,1.193,1.1961078260869569,CC(=O)Nc1ccc(-c2ccc(F)cc2)cc1
4140,0.04066666666666685,1.166,1.2066666666666668,O=C(C=Cc1ccccc1)c1ccc(F)cc1
4141,0.03805052631578931,1.567,1.6050505263157893,FC(F)(F)c1ccc2[nH]c(C(F)(F)F)nc2c1
4142,0.008453714285714176,1.381,1.3725462857142858,Cc1ccc2[nH]c(C(F)(F)F)nc2c1
4143,0.04782499999999956,1.219,1.1711750000000005,CCOC(=O)C(F)Cl
4144,0.09694965517241405,1.61,1.7069496551724141,FC(F)(F)c1cccc(Br)c1
4145,0.09854692307692314,1.29,1.3885469230769232,Fc1cccc(C(F)(F)F)c1
4146,0.10199250000000015,1.37,1.4719925000000003,FC(F)(F)c1cccc(C(F)(F)F)c1
4147,0.10597777777777817,1.335,1.4409777777777781,Oc1ccc(C(F)(F)F)cc1
4148,0.04357416666666625,1.337,1.2934258333333337,O=[N+]([O-])c1cccc(F)c1
4149,0.01240666666666601,1.138,1.125593333333334,CC(=O)c1ccc(F)cc1
4150,0.07813999999999988,1.133,1.2111399999999999,N#Cc1cccc(F)c1
4151,0.0772276470588229,1.159,1.0817723529411771,Cc1ccc(NC(=O)CF)cc1
4152,0.008601126760565014,1.041,1.032398873239435,COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O
4153,0.017600000000000282,1.27,1.2876000000000003,CC(F)(F)CC(F)(F)F
4154,0.04887407407407407,1.433,1.4818740740740741,FC(F)C(F)(F)OCC(F)(F)F
4155,0.07973333333333321,1.121,1.2007333333333332,C=COCC(F)(F)F
4156,0.025392307692307936,1.641,1.615607692307692,O=C(OC(=O)C(F)(F)F)C(F)(F)F
4157,0.010046153846153594,1.4980000000000002,1.5080461538461538,O=C(OCC(F)(F)F)C(F)(F)F
4158,0.01564615384615442,0.9740000000000001,0.9583538461538457,FCCCCCCl
4159,0.1581275000000002,0.998,1.1561275000000002,N#CN
4160,0.09221833333333351,1.01,1.1022183333333335,C1CS1
4161,0.016400000000000192,1.2309999999999999,1.2474,CC(F)(Cl)CCl
4162,0.06549473684210505,1.14,1.205494736842105,CC(F)(F)CCl
4163,0.040326315789473766,1.848,1.8883263157894739,FC(F)(Cl)CBr
4164,0.2272759999999998,1.795,2.0222759999999997,O=S(=O)(Cl)C(F)(F)F
4165,0.06691047619047663,1.505,1.5719104761904765,OCC(F)(F)C(F)(F)F
4166,0.17154444444444428,1.8559999999999999,1.6844555555555556,FC(Cl)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
4167,0.05560727272727295,1.87,1.8143927272727272,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br
4168,0.1140877697841729,1.973,1.8589122302158272,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
4169,0.03110000000000057,1.319,1.3501000000000005,COC(F)(F)C(F)Cl
4170,0.13543258426966176,1.27,1.4054325842696618,CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C
4171,0.05152470588235247,0.9590000000000001,1.0105247058823525,CC(O)CF
4172,0.0788823529411764,1.297,1.3758823529411763,FC(Cl)CCl
4173,0.012444444444444924,0.9690000000000001,0.9565555555555552,CC(=O)C(C)=O
4174,0.0833333333333337,1.416,1.4993333333333336,FC(Cl)C(F)Cl
4175,0.07488421052631589,1.273,1.3478842105263158,COC(=O)C(F)(F)F
4176,0.025550000000000406,1.636,1.6615500000000003,FC(F)(F)C(Cl)=C(Cl)Cl
4177,0.08500909090909059,1.578,1.6630090909090907,FC(Cl)=C(Cl)C(F)(F)F
4178,0.1367013513513493,1.13,1.2667013513513492,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
4179,0.16093599999999775,1.169,1.3299359999999978,CC12CC(=CO)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O
4180,0.037429090909090634,1.785,1.8224290909090906,Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
4181,0.03459666666666528,1.087,1.1215966666666652,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
4182,0.13393124999999984,1.48,1.6139312499999998,COc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1
4183,0.18297573770491748,1.026,1.2089757377049175,CNCCCC1c2ccccc2C=Cc2ccccc21
4184,0.08607199999999882,1.26,1.3460719999999988,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
4185,0.20522909090909058,1.45,1.2447709090909094,Cc1ncc([N+](=O)[O-])n1CCO
4186,0.13873034482758562,1.476,1.3372696551724144,CNc1ncnc2[nH]cnc12
4187,0.03733538461538499,1.186,1.223335384615385,Cc1c(F)cccc1Cl
4188,0.11152640000000025,1.38,1.4915264000000001,O=C(O)C1CSCN1
4189,0.10597777777777795,1.335,1.440977777777778,Oc1ccccc1C(F)(F)F
4190,0.05099919999999969,1.4509999999999998,1.4000008000000002,O=[N+]([O-])c1ccc(F)cc1F
4191,0.06084615384615355,1.511,1.4501538461538463,O=[N+]([O-])c1ccc(F)cc1O
4192,0.009177391304347582,1.178,1.1871773913043475,O=Cc1ccccc1F
4193,0.3661714893617025,1.9,1.5338285106382974,Cn1cnc([N+](=O)[O-])c1Sc1[nH]cnc2ncnc1-2
4194,0.10340148148148187,1.185,1.288401481481482,FC(F)=C(F)c1ccccc1
4195,0.037519999999999776,1.004,1.0415199999999998,C1=Cc2ccccc2CC1
4196,0.05452214285714274,1.29,1.3445221428571428,N#Cc1ccccc1C(F)(F)F
4197,0.06606866666666611,1.321,1.2549313333333338,COc1cc(F)ccc1[N+](=O)[O-]
4198,0.15514666666666677,1.3130000000000002,1.468146666666667,Nc1ccc(-c2ccc(N)c(F)c2)cc1F
4199,0.010107826086956928,1.186,1.1961078260869569,O=C(CF)Nc1ccc(-c2ccccc2)cc1
4200,0.04142285714285743,1.08,1.1214228571428575,O=C(Cc1ccccc1)c1ccccc1
4201,0.024886666666666057,1.146,1.1211133333333339,CCOC(=O)c1ccc(F)cc1
4202,0.0192600000000005,1.044,1.0632600000000005,CCOc1ccccc1F
4203,0.20664799999999928,1.6119999999999999,1.4053520000000006,Nc1ncc2nc[nH]c2n1
4204,0.031389999999999585,1.21,1.2413899999999995,Cc1ccc(O)c(O)c1
4205,0.08683529411764712,1.17,1.0831647058823528,COC(=O)CF
4206,0.09072800000000059,1.148,1.0572719999999993,OC1CCOC1
4207,0.1139454545454548,1.242,1.1280545454545452,CCOC(=O)C(F)F
4208,0.027917931034482812,1.2930000000000001,1.320917931034483,O=Cc1cccc(C(F)(F)F)c1
4209,0.1915548387096775,1.403,1.5945548387096775,O=C(O)c1cccc(C(F)(F)F)c1
4210,0.05817739130434729,1.129,1.1871773913043473,O=C(F)c1ccccc1
4211,0.009177391304347582,1.178,1.1871773913043475,O=Cc1cccc(F)c1
4212,0.037943999999999756,1.072,1.1099439999999998,COc1cccc(F)c1
4213,0.0192600000000005,1.044,1.0632600000000005,CCOc1cccc(F)c1
4214,0.07830500000000029,1.078,1.1563050000000004,CCNC(C)Cc1cccc(C(F)(F)F)c1
4215,0.4638891891891882,0.93,1.3938891891891882,COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
4216,0.060441142857142194,0.812,0.8724411428571422,CCCC1CCCCN1
4217,0.0192600000000005,1.044,1.0632600000000005,CCOc1ccc(F)cc1
4218,0.06084799999999979,1.15,1.2108479999999997,OCc1ccc(F)cc1
4219,0.0491938461538457,1.1059999999999999,1.1551938461538456,CNc1ccc(F)cc1
4220,0.004056000000000282,1.114,1.1099439999999998,COc1ccc(F)cc1
4221,0.07956190476190517,1.09,1.010438095238095,CCOC(=O)CF
4222,0.026625217391304634,1.013,0.9863747826086953,CCOC(=O)CN
4223,0.04941600000000079,0.96,1.0094160000000008,CC(C)=CCCC(C)=CC(=O)O
4224,0.080913043478261,1.5930000000000002,1.6739130434782612,Fc1ccc(Br)cc1
4225,0.08482666666666705,0.743,0.827826666666667,CCCF
4226,0.2249000000000001,1.0759999999999998,1.3009,N#CC#N
4227,0.035120000000000484,1.29,1.3251200000000005,FC(F)(F)CCCl
4228,0.15877000000000008,1.42,1.2612299999999999,N#CNC(=N)N
4229,0.028092000000000672,1.074,1.1020920000000007,CC(C)(N)Cc1ccc(Cl)cc1
4230,0.022403999999999424,1.107,1.1294039999999994,Nc1cccnc1
4231,0.10096249999999951,0.9,1.0009624999999995,FCCCF
4232,0.04752470588235258,0.963,1.0105247058823525,OCCCF
4233,0.14572363636363694,1.4340000000000002,1.2882763636363632,NC(=O)NCC(=O)O
4234,0.021086956521738642,1.369,1.3479130434782614,FCCCCBr
4235,0.01308181818181775,0.992,1.0050818181818177,FCCCCCl
4236,0.0028371428571422053,0.873,0.8758371428571422,NCCCCCN
4237,0.039853846153846684,0.841,0.8011461538461533,CCOCOCC
4238,0.10223703703703746,0.97,0.8677629629629625,CCCCCON=O
4239,0.04044571428571431,0.7959999999999999,0.7555542857142856,CCCCCCCCF
4240,0.05100512820512726,0.8009999999999999,0.7499948717948727,CCCCCCCCCF
4241,0.029637714285712713,0.925,0.9546377142857128,CCC=CCC=CCC=CCCCCCCCC(=O)O
4242,0.2553000000000002,0.546,0.8013000000000002,C=C=C
4243,0.13462857142857154,1.508,1.6426285714285715,S=C(Cl)Cl
4244,0.06423333333333359,1.389,1.3247666666666664,NC(=O)Cl
4245,0.06867200000000007,1.6680000000000001,1.7366720000000002,O=C(O)O
4246,0.024966666666667248,0.693,0.6680333333333327,CC(C)C(C)(C)C
4247,0.011180714285714877,0.8140000000000001,0.8028192857142852,CC(O)C(C)(C)C
4248,0.4670608695652172,3.056,2.588939130434783,O=[N+]([O-])C(Br)(Br)Br
4249,0.001183157894737219,0.872,0.8731831578947372,CC12CCC(CC1)C2(C)C
4250,0.010644500000001056,0.992,1.002644500000001,CC1(C)C2CCC1(C)C(O)C2
4251,0.020503157894736,0.982,0.961496842105264,CC12CCC(CC1=O)C2(C)C
4252,0.020503157894736,0.982,0.961496842105264,CC12CCC(CC1=O)C2(C)C
4253,0.18317681159420118,1.43,1.6131768115942011,C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5
4254,0.4688406779661036,1.33,1.7988406779661037,CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O
4255,0.09688131147540768,1.4,1.4968813114754076,CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5
4256,0.21194426229508134,1.103,1.3149442622950813,OC(c1ccccc1)(c1ccccc1)C1CCCCN1
4257,0.09452853932584127,1.131,1.2255285393258413,CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
4258,0.07979802469135966,0.991,0.9112019753086403,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1
4259,0.003616774193547334,1.043,1.0466167741935473,CN(C)CCOC(C)(c1ccccc1)c1ccccn1
4260,0.00667139240506498,1.038,1.031328607594935,CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C
4261,0.03851800000000083,0.887,0.9255180000000008,CC(C)C12CCC(C)(CC1)O2
4262,0.08014450000000106,0.9225,1.002644500000001,CC12CCC(CC1)C(C)(C)O2
4263,0.09709580645161386,1.3730000000000002,1.2759041935483864,CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl
4264,0.010699999999999488,0.905,0.8943000000000005,CC1=CC(C)(C)CC(=O)C1
4265,0.5661749999999999,1.6669999999999998,1.100825,NC(=O)C(N)=O
4266,0.34640210526315607,1.14,1.486402105263156,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
4267,0.16618108108107865,1.06,1.2261810810810787,CC(C)=C1C=C2CCC3C(C)(C(=O)O)CCCC3(C)C2CC1
4268,0.25467605263157655,1.17,1.4246760526315765,C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1(O)C3
4269,0.2865272131147527,1.494,1.7805272131147527,CS(=O)(=O)OCCN(CCOS(C)(=O)=O)S(C)(=O)=O
4270,0.10194842105263191,0.8440000000000001,0.945948421052632,CC1CCC2CC1C2(C)C
4271,0.0042399999999995774,1.8319999999999999,1.8362399999999994,O=C(O)C(=O)C(=O)O
4272,0.3441749999999979,1.128,1.4721749999999978,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
4273,0.03865636363636438,0.912,0.9506563636363644,Cc1ccc2c(c1)CCCC2(C)C
4274,0.053941111111112106,0.93,0.9839411111111122,C=C1C2CCC3C2C(C)(C)CCCC13C
4275,0.0260258823529409,1.5919999999999999,1.565974117647059,O=C1C=CC(=O)c2c(O)ccc(O)c21
4276,0.12832740740740833,1.943,1.8146725925925917,CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O
4277,0.20090327272727193,1.61,1.810903272727272,O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2
4278,0.12648727272727123,1.166,1.2924872727272712,COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
4279,0.17856269230769106,1.693,1.8715626923076911,Cc1cc(O)c2c(c1O)C(=O)c1cc(O)cc(O)c1C2=O
4280,0.17380571428571345,1.5419999999999998,1.7158057142857133,COc1cc(O)c2c(c1)C(=O)c1c(O)c(C)cc(O)c1C2=O
4281,0.19039565217391363,1.6,1.7903956521739137,Oc1ccc(O)c2c(O)c3ccccc3c(O)c12
4282,0.10979679999999936,2.066,2.175796799999999,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
4283,0.0023519999999990215,1.26,1.262351999999999,CCC(C)C(=O)OC1C(OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C
4284,0.007999999999999341,1.28,1.2879999999999994,CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)C=C(C)C
4285,0.12426111111110982,1.455,1.57926111111111,COc1c(CO)c(O)cc2c1C(=O)c1ccccc1C2=O
4286,0.05881307692307591,1.4609999999999999,1.5198130769230758,COc1c(C=O)c(O)cc2c1C(=O)c1ccccc1C2=O
4287,0.24571639999999917,1.6869999999999998,1.932716399999999,O=C1c2ccccc2C(=O)c2c1cc(O)c(C(=O)O)c2O
4288,0.24571639999999917,1.6869999999999998,1.932716399999999,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
4289,0.2804599999999988,1.798,2.078459999999999,O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
4290,0.06885647058823574,1.234,1.3028564705882357,Nc1cccc2cccc(N)c12
4291,0.018026153846153248,1.081,1.0629738461538467,Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
4292,0.02972210526315866,1.053,1.0827221052631586,c1cc2c3c(c1)CCC3CCC2
4293,0.039686399999998345,1.22,1.2596863999999983,CC=C1CC(C)C(C)(O)C(=O)OCC2CCN3CCC(OC1=O)C23
4294,0.04475380281689989,1.27,1.3147538028169,C=C1CC(=CC)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23
4295,0.048423999999999134,1.29,1.241576000000001,OCC1=CCN2CCC(O)C12
4296,0.014444444444444482,1.198,1.1835555555555555,O=C1NCc2ccccc21
4297,0.023990624999999932,1.439,1.4150093750000001,O=C1C=CC(=O)c2c(O)cccc21
4298,0.5741970312500047,1.227,1.8011970312500047,COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C
4299,0.13753599999999877,1.5919999999999999,1.7295359999999986,O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21
4300,0.16956269230769117,1.702,1.8715626923076911,O=C1c2cc(O)cc(O)c2C(=O)c2c(O)cc(CO)cc21
4301,0.11300625000000042,1.476,1.5890062500000004,Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
4302,0.03966695652173957,1.3519999999999999,1.3916669565217394,COc1c2ccoc2c(OC)c2oc(=O)ccc12
4303,0.05936740740740598,1.242,1.301367407407406,CC(C)=CCOc1c2occc2cc2ccc(=O)oc12
4304,0.26151519999999917,1.4169999999999998,1.678515199999999,O=C1C(=C2Nc3ccccc3C2=O)Nc2ccccc21
4305,0.062453191489361015,1.014,0.951546808510639,CC=CC(=O)N(CC)c1ccccc1C
4306,0.0823133333333339,1.046,1.128313333333334,Cc1cccc2c1ccc1cc(C(C)C)ccc12
4307,0.03054500000000071,0.961,0.9915450000000007,Cc1ccc2c(C)ccc(C(C)C)c2c1
4308,0.14607840000000016,1.865,2.0110784,O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O
4309,0.0014923076923083478,1.126,1.1274923076923082,COc1ccc2ccc(=O)oc2c1CC=C(C)C
4310,0.05876842105263225,1.5430000000000001,1.6017684210526324,NNc1nnc(NN)c2ccccc12
4311,0.008513043478261428,1.151,1.1595130434782615,C=CCc1cc2c(c(OC)c1OC)OCO2
4312,0.18545870967741807,1.153,1.338458709677418,c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
4313,0.16966181818181902,1.4609999999999999,1.6306618181818189,Nc1c(O)cccc1C(=O)CC(N)C(=O)O
4314,0.13003531250000067,1.238,1.1079646874999993,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C
4315,0.6967512500000003,0.862,1.5587512500000003,O=C1c2ccccc2C(=O)C1(O)O
4316,0.06999593749999833,1.061,1.1309959374999983,Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1
4317,0.014506666666668,1.08,1.065493333333332,CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1
4318,0.057487777777778026,1.244,1.301487777777778,O=C1c2ccccc2-c2ccccc21
4319,0.016519069767440886,1.04,1.0234809302325591,OCC1CCCN2CCCCC12
4320,0.03437142857142805,1.263,1.2286285714285718,CC(=O)NC(=O)c1ccccc1O
4321,0.036635999999999225,0.94,0.9033640000000007,CCC=CCC1=C(C)CCC1=O
4322,0.04970769230769312,2.43,2.380292307692307,O=CC(Br)=C(Br)C(=O)O
4323,0.030495294117647287,0.838,0.8684952941176473,Cc1ccc(C)c(C)c1C
4324,0.06389333333333491,2.117,2.053106666666665,OC(CBr)C(O)C(O)C(O)CBr
4325,0.09465684210526337,2.818,2.9126568421052634,Oc1c(O)c(Br)c(Br)c(Br)c1Br
4326,0.01947333333333412,0.982,1.001473333333334,Cc1cc(O)c(C)c(C)c1C
4327,0.03543866666666751,1.162,1.1974386666666674,Cc1cc(O)c(C)c(O)c1
4328,0.0826288888888892,0.977,1.0596288888888892,CC1(C)C2CC3C1C3(C)C2
4329,0.0946252380952386,1.219,1.3136252380952387,COc1cc(OC)c(C(=O)O)cc1OC
4330,0.09229642857142895,1.5590000000000002,1.651296428571429,O=C(O)c1cc(O)ccc1O
4331,0.061531111111110315,1.065,1.0034688888888896,CC1=CC(=O)C(C(C)C)=CC1=O
4332,0.004671428571428882,1.248,1.2526714285714289,O=c1occc2ccccc12
4333,0.010515428571429064,0.9990000000000001,1.0095154285714292,CN1CCCc2ccccc21
4334,0.025560000000000693,1.083,1.1085600000000007,Cc1ccnc2ccccc12
4335,0.05729428571428552,1.31,1.2527057142857145,O=c1nc[nH]c2ccccc12
4336,0.011711999999999723,1.197,1.1852880000000003,O=C1CCOc2ccccc21
4337,0.13393124999999984,1.48,1.6139312499999998,COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1
4338,0.15926111111110997,1.42,1.57926111111111,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
4339,0.19245714285714333,1.429,1.6214571428571434,O=C(O)c1cc(O)c2ccccc2n1
4340,0.041971147540982745,1.01,1.0519711475409828,CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1
4341,0.001183157894737219,0.872,0.8731831578947372,C1CCC2CCCCC2C1
4342,0.001183157894737219,0.872,0.8731831578947372,C1CCC2CCCCC2C1
4343,0.2010021818181802,1.17,1.3710021818181801,CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
4344,0.014537454545453632,0.963,0.9484625454545463,CCCC(Cc1ccccc1)N1CCCC1
4345,0.09051652173913105,1.0979999999999999,1.188516521739131,c1ccc(C2CCc3ccccc3O2)cc1
4346,0.05603578947368493,1.054,1.110035789473685,c1cncc(C2CCCCN2)c1
4347,0.03447333333333402,0.9670000000000001,1.001473333333334,Cc1coc2c1CCC(C)C2
4348,0.0179955555555551,1.237,1.219004444444445,O=C(NO)c1ccccc1
4349,0.06548108108108208,0.941,1.006481081081082,CCC(O)C1CCCCN1
4350,0.0290264705882346,0.988,0.9589735294117654,CCCC(=O)c1ccccc1
4351,0.05143500000000034,1.06,1.1114350000000004,CC(=CC(=O)c1ccccc1)c1ccccc1
4352,0.09935000000000027,1.09,1.1893500000000004,[O-][N+](=Nc1ccccc1)c1ccccc1
4353,0.1207200000000006,1.23,1.3507200000000006,Nc1ccc(N=Nc2ccccc2)c(N)c1
4354,0.005103529411765395,0.882,0.8768964705882346,C1CCC2CCCC2C1
4355,0.01596285714285639,0.997,1.0129628571428564,c1ccc2c(c1)CCC2
4356,0.011086153846153524,1.0979999999999999,1.1090861538461534,c1ccc2c(c1)COC2
4357,0.013086153846153525,1.0959999999999999,1.1090861538461534,c1ccc2c(c1)CCO2
4358,0.26472222222222164,1.504,1.2392777777777784,CC(C)C(Br)C(=O)NC(N)=O
4359,0.027444999999999498,1.107,1.1344449999999995,Cc1ccc(N)c(N)c1
4360,0.031389999999999585,1.21,1.2413899999999995,Cc1ccc(O)cc1O
4361,0.015179999999999527,0.826,0.8411799999999995,CC=C(C)C=O
4362,0.021271999999999514,1.036,1.0572719999999995,C=CC(O)CO
4363,0.051982500000000265,1.208,1.1560174999999997,O=C1C=CCO1
4364,0.0008340000000004455,0.97,0.9691659999999995,CC1OCCO1
4365,0.028253333333333575,0.88,0.9082533333333336,C=C1CC2CC1CC2(C)C
4366,0.05540285714285775,1.097,1.0415971428571422,OC1CC2CCC1C2
4367,0.15140705882352923,1.55,1.3985929411764708,Cc1c(O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
4368,0.026590625000000756,1.226,1.2525906250000007,COc1cc(CO)ccc1O
4369,0.015007058823529817,1.158,1.1730070588235297,COc1cc(C(C)=O)ccc1O
4370,0.02937222222222169,1.145,1.1743722222222217,O=Cc1ccoc1
4371,0.013430000000000608,0.955,0.9415699999999994,C1=CC2CCC1C2
4372,0.0060342857142847706,0.899,0.8929657142857153,CC1CCC(C(C)(C)O)CC1
4373,0.027473333333334016,0.9740000000000001,1.001473333333334,Cc1ccc(C(C)C)cc1O
4374,0.17782758620689698,1.551,1.728827586206897,O=C(O)c1cccc(C(=O)O)n1
4375,0.012582105263157506,0.813,0.8004178947368424,CC1CC=C(C(C)C)CC1
4376,0.01287428571428606,1.135,1.122125714285714,O=Cc1cccnc1
4377,0.1625853061224498,1.499,1.3364146938775503,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(Cl)c1
4378,0.022237500000000354,1.1340000000000001,1.1562375000000005,COc1cc(O)cc(OC)c1
4379,0.12089999999999912,1.5419999999999998,1.4211000000000007,O=c1cc(CO)occ1O
4380,0.09418812500000073,1.126,1.2201881250000006,O=C(O)CCc1ccccc1
4381,0.05668842105263194,1.069,1.125688421052632,C(#Cc1ccccc1)c1ccccc1
4382,0.05784249999999935,1.145,1.0871575000000007,O=C(CCCl)NCc1ccccc1
4383,0.05942400000000014,1.014,1.0734240000000002,C=CCc1ccc(O)cc1
4384,0.0294386666666675,1.168,1.1974386666666674,OCCc1ccc(O)cc1
4385,0.03449600000000064,0.948,0.9135039999999993,OC1CCCCCC1
4386,0.06864857142857195,0.95,0.881351428571428,O=C1CCCCCC1
4387,0.05616615384615431,1.022,0.9658338461538457,O=C1CCCCCO1
4388,0.03786857142857225,0.935,0.9728685714285723,CC(C)=CCCC(C)CC(=O)O
4389,0.04438187500000057,0.912,0.8676181249999995,O=C1CCCCCCC1
4390,0.20565714285714254,1.36,1.1543428571428576,CCOC(=S)SSC(=S)OCC
4391,0.09845882352941071,0.888,0.7895411764705893,CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C
4392,0.07874285714285723,0.6940000000000001,0.7727428571428573,CC#CC
4393,0.06253600000000015,0.851,0.9135360000000001,C1CNC1
4394,0.0233142857142854,0.9359999999999999,0.9126857142857145,C1COC1
4395,0.008600000000000385,1.64,1.6486000000000003,O=C(Cl)OC(Cl)(Cl)Cl
4396,0.018608695652174267,0.9279999999999999,0.9093913043478257,CC(C)=CCCl
4397,0.108866666666666,1.0390000000000001,1.1478666666666661,CC=CC(=O)O
4398,0.09626000000000023,1.49,1.3937399999999998,O=C1CNC(=S)N1
4399,0.09916000000000036,1.127,1.0278399999999996,O=C1CCCC(=O)C1
4400,0.031389999999999585,1.21,1.2413899999999995,Cc1cc(O)cc(O)c1
4401,0.36857916666666624,1.69,1.3214208333333337,O=C1CC(=O)NC(=S)N1
4402,0.017627777777778242,1.192,1.1743722222222217,O=c1cccco1
4403,0.07387777777777771,0.6829999999999999,0.7568777777777776,C=CC=CC
4404,0.026400000000000645,1.041,1.0145999999999993,OCCCO
4405,0.06503400000000048,1.0342,0.9691659999999995,C1COCOC1
4406,0.037781666666666824,1.14,1.102218333333333,C1CSCSC1
4407,0.12154947368421132,1.162,1.2835494736842112,O=C(O)CCCCCCC(=O)O
4408,0.1406499999999995,0.861,1.0016499999999995,C1CNCCNC1
4409,0.06533529411764716,0.843,0.7776647058823528,CCCOCOCCC
4410,0.008965714285712023,0.884,0.892965714285712,CCCCCCCCCCCCCCCCCCCC(=O)O
4411,0.910822222222222,1.443,2.353822222222222,N#CBr
4412,0.04541428571428563,1.7109999999999999,1.7564142857142855,CC(=O)Br
4413,0.1330121212121207,2.193,2.0599878787878794,CC(=O)I
4414,0.024636363636364456,1.2209999999999999,1.2456363636363643,CC(C)(C)Br
4415,0.0086095238095234,0.873,0.8816095238095234,CC(C)(C)Cl
4416,0.045237391304347785,1.18,1.2252373913043477,CC(C)(O)C(F)(F)F
4417,0.3107835999999986,1.34,1.6507835999999987,CC(=O)OC1CC2(O)C(CCC3(C)C(c4ccc(=O)oc4)CCC32O)C2(C)CCC(O)C=C12
4418,0.6189733333333403,1.45,2.06897333333334,CC(=O)OC1CC2(O)C(CCC3(C)C(c4ccc(=O)oc4)CCC32O)C2(C)CCC(OC3OC(CO)C(O)C(O)C3O)C=C12
4419,0.010644500000001056,0.992,1.002644500000001,CC1(C)C2CCC1(C)C(O)C2
4420,0.3422452631578927,1.1,1.4422452631578928,CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
4421,0.1290692307692305,1.6369999999999998,1.5079307692307693,O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
4422,0.06156444444444387,1.1740000000000002,1.1124355555555563,CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
4423,0.025917777777778372,1.16,1.1859177777777783,C=C1C(=O)OC2C1CCC(C)C1C=CC(=O)C12C
4424,0.05723363636363743,1.128,1.1852336363636373,CCC(C(=O)O)C1(O)CCCCC1
4425,0.10089230769230695,0.897,0.7961076923076931,C=CCC(CC)(CC)C(N)=O
4426,0.01935833333333381,1.198,1.2173583333333338,CCOC(F)(F)C(F)F
4427,0.11640740740740707,1.1540000000000001,1.037592592592593,COP(=O)(OC)OC
4428,0.04253400000000096,1.051,1.093534000000001,CC(C)C12C=CC(C)(CC1)OO2
4429,0.1326392156862739,1.012,0.8793607843137261,CC(C)OP(=O)(OC(C)C)OC(C)C
4430,0.13763921568627402,1.0170000000000001,0.8793607843137261,CCCOP(=O)(OCCC)OCCC
4431,0.062174285714286626,1.2209999999999999,1.2831742857142865,CCS(=O)(=O)CCO
4432,0.13126999999999978,2.13,1.9987300000000001,C=C(Br)CBr
4433,0.041349999999999776,0.66,0.7013499999999998,CC=C(C)C
4434,0.011609523809523403,0.87,0.8816095238095234,CC(C)CCl
4435,0.04218947368421033,0.9109999999999999,0.9531894736842103,CC(C)=CCl
4436,0.09679591836734636,1.599,1.5022040816326536,CC(C)CI
4437,0.024307777777777373,0.857,0.8813077777777774,C=C(C)CO
4438,0.011081818181818637,0.831,0.8199181818181813,CC(C)CS
4439,0.09579591836734647,1.598,1.5022040816326536,CCC(C)I
4440,0.010081818181818636,0.83,0.8199181818181813,CCC(C)S
4441,0.013834000000000457,0.983,0.9691659999999995,CC(=O)C(C)O
4442,0.021300000000000097,1.291,1.2696999999999998,CC(=O)C(Cl)Cl
4443,0.16618108108107865,1.06,1.2261810810810787,CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1
4444,0.18568967032966888,1.3,1.485689670329669,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C
4445,0.140875999999998,1.105,1.245875999999998,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
4446,0.1307463157894747,0.991,1.1217463157894747,CC1(C)C2CC=C(CO)C1C2
4447,0.1257709999999973,0.9540000000000001,1.0797709999999974,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C
4448,0.0031151351351343948,1.006,1.0028848648648656,CC(C)(CCl)c1ccccc1
4449,0.1370088888888894,1.208,1.3450088888888894,CCOS(=O)(=O)c1ccccc1
4450,0.27328390243902523,1.5319999999999998,1.805283902439025,NC(=S)NS(=O)(=O)c1ccc(N)cc1
4451,0.009839999999999294,0.93,0.9201600000000008,CC(C)=CCCC(C)(O)C1CC=C(C)CC1
4452,0.0810793548387092,1.454,1.3729206451612908,CCOC(O)C(Cl)(Cl)Cl
4453,0.057717241379310336,1.3780000000000001,1.3202827586206898,CCOC(=O)C(Cl)(Cl)Cl
4454,0.06409185185185118,1.064,1.1280918518518512,CC(C)C(N)C(=O)O
4455,0.16519230769230542,0.956,1.1211923076923054,CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
4456,0.038684516129032676,0.9129999999999999,0.8743154838709672,CCc1c(C)c[nH]c1C
4457,0.1680464788732381,1.266,1.434046478873238,COc1cc2c(cc1OC)-c1c3c(cc4c1C(C2)N(C)CC4)OCO3
4458,0.24720975609756013,1.37,1.6172097560975602,COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC
4459,0.5010919402985123,1.172,1.6730919402985123,COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3
4460,0.09782272727272767,1.54,1.6378227272727277,O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21
4461,0.06930076923076967,1.2570000000000001,1.3263007692307698,Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
4462,0.18506363636363576,1.51,1.3249363636363642,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O
4463,0.19513959183673535,1.39,1.1948604081632646,Cc1[nH]c(=O)[nH]c(=O)c1N(CCCl)CCCl
4464,0.6904991666666729,1.65,2.340499166666673,COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O
4465,0.1815359999999986,1.548,1.7295359999999986,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
4466,0.10798249999999965,1.264,1.1560175000000004,CC(=O)C1C(=O)C=C(C)OC1=O
4467,0.13787105263157629,1.064,1.2018710526315763,CC12CCC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O
4468,0.037170303030302776,1.433,1.3958296969696973,Nc1cccc2c(=O)[nH][nH]c(=O)c12
4469,0.13126111111110972,1.4480000000000002,1.57926111111111,COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
4470,0.06264742857142713,1.0979999999999999,1.160647428571427,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
4471,0.08416313725490054,1.416,1.5001631372549005,COc1c2ccoc2nc2c(OC)c3c(cc12)OCO3
4472,0.0617227450980391,1.26,1.321722745098039,COc1cc(OC)c2nc3occc3c(OC)c2c1
4473,0.2384692682926821,1.433,1.6714692682926822,CCC(=C(CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1
4474,0.032253333333334355,0.8759999999999999,0.9082533333333342,CC1=CCC2C(C)=CCC(C(C)C)C2C1
4475,0.06346888888888946,1.261,1.3244688888888894,COc1ccc2c(OC)c3ccoc3nc2c1
4476,0.008513043478261428,1.151,1.1595130434782615,C=CCc1cc(OC)c2c(c1OC)OCO2
4477,0.06346888888888946,1.261,1.3244688888888894,COc1c2ccoc2nc2c(OC)cccc12
4478,0.024751999999999663,1.29,1.2652480000000004,O=C1C=Cc2ccccc2C1=O
4479,0.07335644444444478,1.44,1.5133564444444447,COc1c2cc3c(cc2nc2occc12)OCO3
4480,0.11880714285714333,1.2830000000000001,1.4018071428571435,Nc1ccc2c(c1)Cc1cc(N)ccc1-2
4481,0.13780881355932229,1.093,1.2308088135593223,CC(C)NCC(O)COc1cccc2ccccc12
4482,0.07425409090909119,1.239,1.3132540909090913,O=c1cc(-c2ccccc2)oc2ccccc12
4483,0.03935111111111156,1.3869999999999998,1.4263511111111113,O=C(Nc1ccc(O)cc1)c1ccccc1O
4484,0.012570000000000525,0.894,0.8814299999999995,Cc1cccc(C)c1C
4485,0.03314571428571367,1.014,1.0471457142857137,Cc1cccc(O)c1C
4486,0.08887999999999918,2.4859999999999998,2.574879999999999,O=C(O)C(Br)C(Br)C(=O)O
4487,0.025455000000000227,0.996,1.0214550000000002,Cc1ccc(O)c(C)c1C
4488,0.035531111111110514,1.0390000000000001,1.0034688888888896,CC1=C(C)C(=O)C(C)=C(C)C1=O
4489,0.01947333333333412,0.982,1.001473333333334,Cc1cc(C)c(C)c(O)c1C
4490,0.025455000000000227,0.996,1.0214550000000002,Cc1cc(O)cc(C)c1C
4491,0.025455000000000227,0.996,1.0214550000000002,Cc1cc(C)c(O)c(C)c1
4492,0.008504705882352748,0.877,0.8684952941176473,Cc1ccccc1C(C)C
4493,0.06060275862068898,1.0859999999999999,1.0253972413793109,Cc1ccccc1C(N)=O
4494,0.3306650000000002,1.6540000000000001,1.9846650000000003,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
4495,0.06592882352941176,1.6880000000000002,1.6220711764705884,O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
4496,0.22268874999999966,1.571,1.3483112500000003,O=Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
4497,0.1476714285714278,1.025,0.8773285714285721,C=CCC(C(=O)NC(N)=O)C(C)C
4498,0.041928799999999544,0.9890000000000001,1.0309287999999996,Cc1ccccc1C#N
4499,0.0006806896551728725,0.92,0.9193193103448272,CCc1cnccc1C
4500,0.11087147540983566,1.7990000000000002,1.6881285245901645,COc1ccccc1I
4501,0.03333235294117709,1.1,1.1333323529411772,Oc1cccc2c1CCCC2
4502,0.025807500000000427,1.176,1.2018075000000004,Sc1cccc2ccccc12
4503,0.1360145454545456,1.64,1.7760145454545455,O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12
4504,0.04853600000000069,0.961,1.0095360000000007,Cc1ccc(C(C)c2ccc(C)cc2)cc1
4505,0.05457300000000065,1.143,1.1975730000000007,NN(c1ccccc1)c1ccccc1
4506,0.06663771428571441,1.3090000000000002,1.3756377142857146,O=c1c2ccccc2[nH]c2occc12
4507,0.09278399999999953,1.39,1.2972160000000004,O=C(n1ccnc1)n1ccnc1
4508,0.2923979999999986,1.395,1.6873979999999986,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
4509,0.02133235294117708,1.112,1.1333323529411772,OC1CCc2ccccc2C1
4510,0.009582499999999383,1.1059999999999999,1.0964175000000005,O=C1CCc2ccccc2C1
4511,0.039486545454545,1.11,1.070513454545455,CN(C)CCN(Cc1ccco1)c1ccccn1
4512,0.08541900000000191,1.821,1.735580999999998,OCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1
4513,0.0044399999999997775,1.248,1.2435600000000002,COc1ccc2ccc(=O)oc2c1
4514,0.23509749999999863,1.679,1.9140974999999987,O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1
4515,0.10428999999999822,1.32,1.4242899999999983,NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
4516,0.07297411764705886,1.493,1.565974117647059,O=C(O)c1cc2ccccc2oc1=O
4517,0.11957302325581365,1.5330000000000001,1.4134269767441865,CC(=O)Nc1nc(-c2ccc([N+](=O)[O-])o2)cs1
4518,0.023552499999999643,1.12,1.0964475000000005,c1cncc(C2=NCCC2)c1
4519,0.21461578947368243,1.203,1.4176157894736825,c1ccc2cc(Nc3ccc4ccccc4c3)ccc2c1
4520,0.05365090909090853,1.0659999999999998,1.0123490909090913,CN1C2CCC1CC(=O)C2
4521,0.004797241379310924,1.168,1.1727972413793109,O=C(CCl)c1ccccc1
4522,0.05840319999999932,1.054,0.9955968000000007,CCCCOC(=O)C1=CC(=O)CC(C)(C)O1
4523,0.02407655172413814,1.214,1.238076551724138,O=C(N=C=S)c1ccccc1
4524,0.056216363636364175,1.198,1.2542163636363641,O=C(NNc1ccccc1)c1ccccc1
4525,0.07181787234042503,1.222,1.150182127659575,Cc1ccccc1OCC(O)COC(N)=O
4526,0.012779999999999792,1.3940000000000001,1.3812200000000003,Oc1ccc2c(c1)OCO2
4527,0.09689268292682862,0.8640000000000001,0.7671073170731715,CCN(CC)C(=O)CC(C)C
4528,0.12889999999999957,1.348,1.2191000000000005,CCOC(=O)C(Br)CC
4529,0.016705000000000858,1.4880000000000002,1.4712949999999994,Oc1ccc(O)c(O)c1
4530,0.17430437499999907,1.29,1.115695625000001,CN1CSC(=S)N(C)C1
4531,0.12810769230769203,1.7890000000000001,1.6608923076923081,CCC(Br)CBr
4532,0.05297142857142911,1.181,1.128028571428571,NC(CO)CO
4533,0.10248727272727232,1.034,1.1364872727272723,CNC(=S)NC
4534,0.030709090909091352,0.85,0.8192909090909086,COC(C)OC
4535,0.07546888888888859,0.9279999999999999,1.0034688888888885,Cc1ccco1
4536,0.09053600000000062,1.1,1.0094639999999995,CC1=NCCN1
4537,0.15140705882352923,1.55,1.3985929411764708,Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4538,0.12203882352941231,1.197,1.3190388235294124,CCCCC(C(=O)O)C(=O)O
4539,0.12269400000000052,1.167,1.2896940000000006,Nc1ccccc1Nc1ccccc1
4540,0.06031111111111076,1.072,1.0116888888888893,CCOC(=O)C(C)Cl
4541,0.08733846153846114,1.295,1.2076615384615388,CCOC(=O)C(Cl)Cl
4542,0.13369185185185217,1.374,1.5076918518518523,O=C(O)c1cccc(Cl)c1
4543,0.09957925925925903,1.217,1.117420740740741,C[n+]1cccc(C(=O)[O-])c1
4544,0.09644647058823463,1.207,1.1105535294117654,Cc1cc(N(C)C)nc(Cl)n1
4545,0.050717575757576405,1.249,1.2997175757575765,NCC(O)c1cccc(O)c1
4546,0.003522352941177198,1.17,1.1735223529411771,CCc1cc(C(N)=S)ccn1
4547,0.02247333333333401,0.9790000000000001,1.001473333333334,CC(C)c1ccc(CO)cc1
4548,0.09135999999999955,0.93,1.0213599999999996,C#Cc1ccccc1
4549,0.0009727999999995518,0.9420000000000001,0.9429727999999996,CCc1ccncc1
4550,0.015972799999999565,0.927,0.9429727999999996,CCc1cccnc1
4551,0.0003193103448271284,0.919,0.9193193103448272,CCc1ccnc(C)c1
4552,0.030711111111110467,1.064,1.0947111111111105,COc1cccc(N)c1
4553,0.11484421052631655,1.3159999999999998,1.4308442105263164,COc1ccc(C=CC(=O)O)cc1O
4554,0.10550562499999927,1.138,1.0324943750000006,NC(=O)NCc1ccccc1
4555,0.029720000000000635,1.185,1.2147200000000007,OCC(O)COc1ccccc1
4556,0.1653107692307696,0.95,1.1153107692307695,C(=Nc1ccccc1)c1ccccc1
4557,0.05106130434782541,1.028,0.9769386956521746,CCCCOC(=O)C=Cc1ccccc1
4558,0.004716315789472847,0.863,0.8582836842105271,CCCCCc1ccccc1
4559,0.10769384615384547,1.06,0.9523061538461546,C(=NC1CCCCC1)=NC1CCCCC1
4560,0.010883571428570882,0.9490000000000001,0.959883571428571,COCc1ccccc1
4561,0.015495294117647274,0.853,0.8684952941176473,CC(C)Cc1ccccc1
4562,0.011946666666667216,1.57,1.5819466666666673,N=C(N)NN=C1C=CC(=NNC(N)=S)C=C1
4563,0.0016662499999995362,0.938,0.9363337500000004,CCOCc1ccccc1
4564,0.009599999999999609,0.9109999999999999,0.9014000000000003,CCCCc1cccnc1
4565,0.05460875000000032,1.052,1.1066087500000004,NCc1ccc(CN)cc1
4566,0.005017222222223117,0.9129999999999999,0.918017222222223,CC(C)=CCCc1ccoc1
4567,0.06833125000000029,0.882,0.8136687499999997,CCCCC(=O)OCC
4568,0.09493749999999934,0.996,0.9010625000000007,CCOC(=O)CCC(C)=O
4569,0.07481111111111027,0.8759999999999999,0.8011888888888896,CCCC(=O)OCC(C)C
4570,0.09828571428571353,0.9279999999999999,0.8297142857142864,CC(C)COC(=O)OCC(C)C
4571,0.09577083333333258,0.872,0.7762291666666674,CCCCCOC(=O)CCCCC
4572,0.10297714285714199,0.83,0.727022857142858,CCCCCCCCC(=O)CCCCCCCC
4573,0.07179499999999917,0.863,0.7912050000000008,CCCCCOC(=O)CCC
4574,0.09003399999999973,1.165,1.2550339999999998,Fc1ccc(F)cc1
4575,0.012509090909091025,1.9240000000000002,1.9114909090909091,Nc1ccc(I)cc1
4576,0.008465660377358075,2.001,1.9925343396226418,Oc1ccc(I)cc1
4577,0.04633125000000027,0.86,0.8136687499999997,CCC(=O)OCC(C)C
4578,0.011307777777777361,0.87,0.8813077777777774,COC1CC1
4579,0.053075000000000205,2.27,2.3230750000000002,BrC=CBr
4580,0.034731250000000324,1.7530000000000001,1.7182687499999998,OCCBr
4581,0.14191428571428566,1.2429999999999999,1.3849142857142855,ClC=CCl
4582,0.0719133333333335,0.956,1.0279133333333335,N#CCN
4583,0.1425000000000003,0.759,0.9015000000000003,CNNC
4584,0.06129565217391342,0.958,0.8967043478260865,CC(C)(C)ON=O
4585,0.020047058823530084,0.6920000000000001,0.67195294117647,CC(C)CC(C)(C)C
4586,0.055285714285714715,0.885,0.8297142857142853,CC(=O)OC(C)(C)C
4587,0.060631249999998804,0.9590000000000001,1.0196312499999989,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
4588,0.028406666666665803,0.917,0.8885933333333342,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
4589,0.05963124999999869,0.96,1.0196312499999987,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
4590,0.00036874999999936264,1.02,1.0196312500000007,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1
4591,0.10719649122806918,1.4969999999999999,1.3898035087719307,CC(C)CCI
4592,0.02832307692307745,0.83,0.8016769230769225,CC(C)CCS
4593,0.2284499999999997,0.83,1.0584499999999997,CCCC(Cl)Cl
4594,0.08326666666666704,0.9129999999999999,0.8297333333333329,CCCC(N)=O
4595,0.024642105263158243,1.167,1.1423578947368418,CCOC(=O)Cl
4596,0.082168421052632,1.02,0.937831578947368,CC(C)ON=O
4597,0.09180800000000033,0.9009999999999999,0.8091919999999996,CC(C)CC(N)=O
4598,0.0821854545454539,1.01,1.092185454545454,CC(C)=CC(=O)O
4599,0.04306799999999966,1.182,1.2250679999999996,CC(=O)CC(=O)O
4600,0.01245999999999925,1.541,1.5285400000000007,NC(=S)NC(N)=S
4601,0.10976117647058836,1.3659999999999999,1.2562388235294115,O=C1C=CC(=O)N1
4602,0.050536666666666896,1.297,1.3475366666666668,Clc1cccc(Cl)c1
4603,0.05679411764705922,0.8109999999999999,0.7542058823529407,CCC(=O)CC(C)CC
4604,0.1337769230769228,1.449,1.3152230769230773,O=C(CCl)OC(=O)CCl
4605,0.02344843749999903,0.843,0.8195515625000009,CC1CCCCCCCCCCCCC(=O)C1
4606,0.1237096774193549,0.97,0.8462903225806451,CCCC(C)OC(N)=O
4607,0.08959600000000023,1.391,1.3014039999999998,Cc1nc(N)nc(N)n1
4608,0.09193749999999934,0.993,0.9010625000000007,CC(=O)CC(=O)OC(C)C
4609,0.03357259259259304,1.0,0.966427407407407,ClC1CCCCC1
4610,0.024246666666665972,0.8590000000000001,0.8347533333333341,O=C1CCCCCCCC=CCCCCCCC1
4611,0.10228571428571365,0.932,0.8297142857142864,CCCCOC(=O)OCCCC
4612,0.02271200000000051,0.8,0.7772879999999995,CC(C)CCC#N
4613,0.03389166666666721,0.885,0.8511083333333328,CC(C)COC=O
4614,0.02670434782608655,0.87,0.8967043478260865,CC(C)CON=O
4615,0.04795000000000038,1.089,1.0410499999999996,CC(=O)OCCO
4616,0.11279591836734637,1.615,1.5022040816326536,CCCCI
4617,0.0249375000000005,1.1440000000000001,1.1190624999999996,N#CCCCl
4618,0.03847142857142816,0.991,1.0294714285714281,O=CCC=O
4619,0.03025882352941156,0.995,1.0252588235294116,CCN=C=S
4620,0.0103222222222219,1.2670000000000001,1.277322222222222,ClCOCCl
4621,0.015258823529411547,1.01,1.0252588235294116,CCSC#N
4622,0.05421666666666625,0.6809999999999999,0.7352166666666662,CC[SiH2]CC
4623,0.09749999999999992,1.389,1.2915,O=C(Cl)CCC(=O)Cl
4624,0.06931111111111066,1.081,1.0116888888888893,CC(C)COC(=O)Cl
4625,0.0026084999999991254,0.851,0.8483915000000009,C=CC(=C)CCCC(C)(C)O
4626,0.019097500000000545,0.818,0.7989024999999994,CCCCCC(C)O
4627,0.01723200000000047,0.87,0.8527679999999995,CCCCCCl
4628,0.07216842105263199,1.01,0.937831578947368,CCCON=O
4629,0.00021111111111071779,1.052,1.0522111111111108,C1=COCCO1
4630,0.001495675675675212,0.767,0.7684956756756752,CC(C)CCCC(C)N
4631,0.004972888888887805,0.774,0.7690271111111122,CC(C)CCNCCC(C)C
4632,0.05852272727272645,0.778,0.7194772727272736,CC(C)CCOCCC(C)C
4633,0.07594347826086889,0.8340000000000001,0.7580565217391312,CC(C)CCSCCC(C)C
4634,0.04711724137931084,0.879,0.8318827586206892,CCCCCCCl
4635,0.004516153846153337,0.843,0.8475161538461533,CCC=CCCO
4636,0.05383000000000038,0.995,0.9411699999999996,N#CCCCC#N
4637,0.033409999999999496,0.888,0.9214099999999995,C1=CC=CCC=C1
4638,0.0680052631578939,0.838,0.7699947368421061,CCCCSCCCC
4639,0.01550400000000085,0.898,0.9135040000000009,CCCCCCCCCCCCCC(=O)O
4640,0.08679393939393854,0.773,0.6862060606060615,CCCCCCCCCCCCCCCC
4641,0.014688888888888751,1.619,1.6043111111111112,N#CC(Cl)(Cl)Cl
4642,0.24222571428571216,0.977,1.2192257142857121,C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
4643,0.21942888888888823,1.47,1.2505711111111117,O=P(N1CC1)(N1CC1)N1CC1
4644,0.038592222222222805,1.08,1.1185922222222229,C=C1C(=O)OC2CC3(C)CCCC(C)C3=CC12
4645,0.6638215000000034,1.22,1.8838215000000034,c1ccc([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O2)cc1
4646,0.0368916666666671,0.888,0.8511083333333329,COC(=O)C(C)C
4647,0.04895000000000049,1.09,1.0410499999999996,COC(=O)C(C)O
4648,0.09307435897435745,1.2690000000000001,1.3620743589743576,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
4649,0.15053599999999867,1.579,1.7295359999999986,O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12
4650,0.09317586206896622,1.4909999999999999,1.584175862068966,Nc1c(O)cccc1C(=O)O
4651,0.12798615384615442,1.123,1.2509861538461544,CC1CCc2c1ccc1c2ccc2ccccc21
4652,0.06630967741935456,1.314,1.2476903225806455,CN1C(=O)c2ccccc2C1=O
4653,0.007737142857142443,1.413,1.4052628571428576,O=[N+]([O-])c1c(O)ccc2ccccc12
4654,0.0009399999999990527,1.16,1.1590600000000009,O=C1CCCC2C3CC(CN12)C1CCCCN1C3
4655,0.16029257142857167,1.11,1.2702925714285718,S=C=Nc1cccc2ccccc12
4656,0.07464399999999949,1.204,1.1293560000000005,CCCC=C1OC(=O)c2ccccc21
4657,0.4560000000000002,1.082,1.5380000000000003,Cc1c(Cl)cc(Cl)c(O)c1Cl
4658,0.07523703703703744,0.943,0.8677629629629625,CCC(CC)[N+](=O)[O-]
4659,0.2100518518518515,1.36,1.1499481481481486,Cc1ncc([N+](=O)[O-])n1C
4660,0.030317241379310245,1.4680000000000002,1.4983172413793104,O=C(O)c1ccccc1[N+](=O)[O-]
4661,0.012102500000000127,1.669,1.6811025000000002,O=C(O)c1ccc2c(c1)C(=O)OC2=O
4662,0.015007058823529817,1.158,1.1730070588235297,COc1ccc(C(C)=O)c(O)c1
4663,0.012719310344828205,1.054,1.0667193103448283,Cc1ccccc1CCl
4664,0.03910810810810739,1.033,0.9938918918918925,CN1C2CCCC1CC(=O)C2
4665,0.022706341463414992,1.05,1.072706341463415,CN(c1ccccc1)c1ccccc1
4666,0.09824000000000055,1.206,1.3042400000000005,OC(CNc1ccccn1)c1ccccc1
4667,0.010220000000000562,1.288,1.2982200000000006,COc1ccc(Cl)cc1Cl
4668,0.013673684210525505,0.976,0.9623263157894745,CC(C)CCC(=O)c1ccoc1
4669,0.02583999999999964,1.264,1.2381600000000004,O=C1Cc2ccccc2O1
4670,0.07447272727272747,1.148,1.0735272727272724,COC(=O)C(=O)OC
4671,0.017136000000000484,1.34,1.3571360000000006,Cc1ccc(C)c(Br)c1
4672,0.03916888888888903,1.401,1.440168888888889,Nc1ccc(Cl)cc1Cl
4673,0.033940000000000414,0.915,0.8810599999999996,CCC(=O)OC
4674,0.06586999999999965,1.014,1.0798699999999997,Cc1cccs1
4675,0.21821619047619056,1.909,1.6907838095238095,O=C1OC(C(Cl)(Cl)Cl)OC1C(Cl)(Cl)Cl
4676,0.029253333333333575,0.879,0.9082533333333336,CC1=CC2C(CC1)C2(C)C
4677,0.03967741935483937,0.802,0.7623225806451607,CCP(CC)CC
4678,0.15454399999999957,1.49,1.3354560000000004,O=[N+]([O-])c1cccc(O)c1
4679,0.01256555555555594,0.82,0.8325655555555559,C=C1C=CC(C(C)C)CC1
4680,0.10664370370370335,1.338,1.2313562962962967,O=Cc1ccc([N+](=O)[O-])cc1
4681,0.16884744186046574,1.403,1.5718474418604658,CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
4682,0.1543594339622606,0.9159999999999999,0.7616405660377393,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
4683,0.15466276595744333,0.924,0.7693372340425567,CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
4684,0.0027848648648655105,0.9440000000000001,0.9467848648648656,C#CCN(C)Cc1ccccc1
4685,0.023888000000000353,1.411,1.4348880000000004,O=C(O)C=Cc1cccc([N+](=O)[O-])c1
4686,0.005014285714286526,1.3259999999999998,1.3310142857142864,CC(=O)Nc1ccc(C(=O)O)cc1
4687,0.0832531707317068,1.5619999999999998,1.478746829268293,Nc1ncc(C=Cc2ccc([N+](=O)[O-])o2)nn1
4688,0.009065600000000451,1.172,1.1629343999999995,Nc1ccc(C=O)cc1
4689,0.05592307692307674,1.069,1.1249230769230767,CN=C=S
4690,0.06492307692307664,1.06,1.1249230769230767,CSC#N
4691,0.06963124999999848,0.95,1.0196312499999984,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
4692,0.017339999999999356,0.8440000000000001,0.8613399999999994,CC(C)=CCO
4693,0.018136000000000596,1.339,1.3571360000000006,Cc1cc(C)cc(Br)c1
4694,0.07481111111111027,0.8759999999999999,0.8011888888888896,CCCOC(=O)CC(C)C
4695,0.05276666666666596,1.1340000000000001,1.0812333333333342,CCCC(=O)OCC(O)CO
4696,0.014874999999999639,0.8029999999999999,0.8178749999999996,C=CCOCC=C
4697,0.061951551724139686,0.841,0.7790484482758603,CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
4698,0.03964444444444393,2.127,2.087355555555556,CC(Br)Br
4699,0.37520909090909127,3.39,3.014790909090909,BrC(Br)(Br)Br
4700,0.04179591836734642,1.544,1.5022040816326536,CC(C)(C)I
4701,0.19856799999999986,1.371,1.5695679999999999,CS(=O)(=O)F
4702,0.01030777777777736,0.871,0.8813077777777774,CC1(C)CO1
4703,0.06511475409836098,1.865,1.799885245901639,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br
4704,0.10994488188976392,1.9869999999999999,1.877055118110236,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
4705,0.0370470588235301,0.7090000000000001,0.67195294117647,CCC(C)(C)C(C)C
4706,0.09928701298701181,1.34,1.439287012987012,CC(=O)Oc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(C)CCC341
4707,0.02696666666666725,0.695,0.6680333333333327,CCC(C)(C)CC
4708,0.003481999999999208,0.929,0.9255180000000008,CC1=CCC(O)(C(C)C)CC1
4709,0.07601253333333258,1.2009999999999998,1.2770125333333324,Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1
4710,0.03904705882352999,0.711,0.67195294117647,CCCC(C)(C)CC
4711,0.056189473684210234,0.897,0.9531894736842103,C=C(C)CCl
4712,0.05318947368421023,0.9,0.9531894736842103,C=CC(C)Cl
4713,0.05601111111111101,1.177,1.233011111111111,CC(Cl)=CCl
4714,0.08101111111111092,1.1520000000000001,1.233011111111111,C=CC(Cl)Cl
4715,0.05601111111111101,1.177,1.233011111111111,CC=C(Cl)Cl
4716,0.023349999999999538,0.6779999999999999,0.7013499999999995,C=C(C)C(C)C
4717,0.006650000000000489,0.708,0.7013499999999995,CC(C)=C(C)C
4718,0.00996363636363684,0.7929999999999999,0.7830363636363631,CC(=O)C(C)C
4719,0.23513333333333386,1.383,1.1478666666666661,C1OC1C1CO1
4720,0.0370470588235301,0.7090000000000001,0.67195294117647,CCC(C)C(C)(C)C
4721,0.04674666666666705,0.8079999999999999,0.7612533333333329,CCC(=O)C(C)(C)C
4722,0.289172727272726,1.63,1.919172727272726,CC1c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C21
4723,0.023929444444445336,1.061,1.0849294444444453,CC1(C)C2CC=C(C=O)C1C2
4724,5.272727272620514e-05,1.018,1.0179472727272738,CC1(O)CCC(C(C)(C)O)CC1
4725,0.022966666666667246,0.691,0.6680333333333327,CCC(C)C(C)C
4726,0.008180714285714763,0.8109999999999999,0.8028192857142852,CCC(C)C(C)O
4727,0.04453076923076971,0.815,0.7704692307692302,CCC(C)C(C)=O
4728,0.0821854545454539,1.01,1.092185454545454,CC=C(C)C(=O)O
4729,0.008180714285714652,0.8109999999999999,0.8028192857142853,CCC(O)C(C)C
4730,0.00466249999999957,0.895,0.8996624999999996,C#CC(O)C(C)C
4731,0.029530769230769693,0.8,0.7704692307692304,CCC(=O)C(C)C
4732,0.0386771428571433,1.5130000000000001,1.5516771428571434,CC(C)C(Br)C(=O)O
4733,0.034047058823529985,0.706,0.67195294117647,CC(C)C(C)C(C)C
4734,0.042746666666667266,0.804,0.7612533333333328,CC(C)C(=O)C(C)C
4735,0.244896,1.5490000000000002,1.7938960000000002,O=S(=O)(O)c1c(O)ccc2ccccc12
4736,0.07875000000000076,1.123,1.2017500000000008,CC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1
4737,0.04152000000000067,1.0,1.0415200000000007,Cc1cccc2cccc(C)c12
4738,0.11805792207792143,1.168,1.2860579220779214,COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
4739,0.1288616470588222,1.159,1.2878616470588222,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
4740,0.1501142857142852,1.113,0.9628857142857148,CCOC(=O)C(C(C)=O)C(=O)OCC
4741,0.0517759999999996,1.2690000000000001,1.2172240000000005,Cc1cccc([N+](=O)[O-])c1N
4742,0.0978619999999979,0.94,1.0378619999999978,CC(C)CCCC(C)C1CCC2C3CC=C4CCCCC4(C)C3CCC12C
4743,0.04152000000000067,1.0,1.0415200000000007,Cc1ccc(C)c2ccccc12
4744,0.07150500000000037,1.33,1.4015050000000004,Oc1ccc(O)c2ccccc12
4745,0.04152000000000067,1.0,1.0415200000000007,Cc1cccc2c(C)cccc12
4746,0.17714399999999975,1.65,1.4728560000000002,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
4747,0.04152000000000067,1.0,1.0415200000000007,Cc1ccc2ccccc2c1C
4748,0.04152000000000067,1.0,1.0415200000000007,Cc1ccc2cccc(C)c2c1
4749,0.04152000000000067,1.0,1.0415200000000007,Cc1cc(C)c2ccccc2c1
4750,0.04152000000000067,1.0,1.0415200000000007,Cc1ccc2c(C)cccc2c1
4751,0.07150500000000037,1.33,1.4015050000000004,Oc1ccc2c(O)cccc2c1
4752,0.018136000000000596,1.339,1.3571360000000006,Cc1cccc(C)c1Br
4753,0.018136000000000596,1.339,1.3571360000000006,Cc1cccc(Br)c1C
4754,0.04664307692307723,1.4580000000000002,1.5046430769230774,Oc1cccc(Cl)c1Cl
4755,0.10285428571428623,1.15,1.0471457142857137,Cc1cccc(C)c1O
4756,0.033343999999999596,2.509,2.5423439999999995,Cc1c(O)c(Br)c(Br)c(Br)c1Br
4757,0.0007641176470585265,1.2890000000000001,1.2882358823529416,Cc1cc(C)c(Br)c(C)c1
4758,0.07301703703703688,1.719,1.6459829629629632,O=[N+]([O-])c1ccccc1Br
4759,0.11152000000000084,0.9620000000000001,1.073520000000001,CC1CCC2C1C1C(CCC2(C)O)C1(C)C
4760,0.07098193548387033,1.2429999999999999,1.1720180645161296,CC(=O)c1ccccc1[N+](=O)[O-]
4761,0.17714399999999975,1.65,1.4728560000000002,O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
4762,0.09165900000000038,1.268,1.3596590000000004,Nc1cccc2cc3ccccc3nc12
4763,0.019893793103447854,0.983,1.0028937931034478,CCc1ccccc1N
4764,0.03043142857142822,1.5,1.4695685714285718,COc1ccccc1Br
4765,0.02511642857142904,0.985,0.959883571428571,COc1ccccc1C
4766,0.039534000000000624,1.21,1.2495340000000006,Nc1cccc2cccnc12
4767,0.039534000000000624,1.21,1.2495340000000006,Nc1ccnc2ccccc12
4768,0.44482064516128994,1.83,1.3851793548387101,Cn1cnc2nc(N)[nH]c(=O)c21
4769,0.07147333333333372,1.23,1.3014733333333337,O=c1c2ccccc2[nH]c2ccccc12
4770,0.062379999999999214,1.057,0.9946200000000007,CC(=O)N(C)c1ccccc1
4771,0.04469333333333392,1.05,1.094693333333334,C=CCc1cccc(OC)c1O
4772,0.020023783783784554,0.948,0.9680237837837845,CCc1cccc(CC)c1N
4773,0.07202500000000023,1.4809999999999999,1.553025,Brc1ccc2ccccc2c1
4774,0.039534000000000624,1.21,1.2495340000000006,Nc1ccc2cccnc2c1
4775,0.04144344827586277,1.26,1.3014434482758628,Oc1ccc2cccnc2c1
4776,0.04530285714285731,1.216,1.2613028571428573,Fc1ccc2ccccc2n1
4777,0.039534000000000624,1.21,1.2495340000000006,Nc1ccc2ccccc2n1
4778,0.14233607142857085,1.155,1.0126639285714292,CCN(CC)c1nc(Cl)nc(N(CC)CC)n1
4779,0.019881379310345393,1.016,1.0358813793103454,CC(C)CC(=O)CC1(C)CCC(c2ccoc2)O1
4780,0.09165900000000038,1.268,1.3596590000000004,Nc1ccc2nc3ccccc3cc2c1
4781,0.09165900000000038,1.268,1.3596590000000004,Nc1ccc2cc3ccccc3nc2c1
4782,0.04152000000000067,1.0,1.0415200000000007,Cc1cc2ccccc2cc1C
4783,0.04152000000000067,1.0,1.0415200000000007,Cc1ccc2cc(C)ccc2c1
4784,0.06541000000000041,1.1059999999999999,1.1714100000000003,c1cncc(-c2cccnc2)c1
4785,0.015360476190475536,1.1059999999999999,1.0906395238095243,CC(=O)OC(OC(C)=O)c1ccccc1
4786,0.019574545454545067,1.2790000000000001,1.259425454545455,O=[N+]([O-])c1ccc2ccccc2c1
4787,0.04152000000000067,1.0,1.0415200000000007,Cc1ccc2ccc(C)cc2c1
4788,0.053345454545454696,0.93,0.9833454545454547,CC(CN)c1ccccc1
4789,0.025745142857143355,1.107,1.1327451428571433,CCOC(=O)c1cccc(N)c1
4790,0.025488000000000732,0.96,0.9854880000000007,CCCCC(O)c1ccccc1
4791,0.025159999999999183,1.053,1.0278400000000008,CCCCOC(=O)c1ccco1
4792,0.1025199999999995,1.39,1.2874800000000004,S=c1[nH]c2ccccc2[nH]1
4793,0.0350470588235301,0.7070000000000001,0.67195294117647,CCC(C)C(C)CC
4794,0.019164210526316783,2.2030000000000003,2.1838357894736835,Brc1ccccc1I
4795,0.021515000000000395,0.7929999999999999,0.7714849999999995,CC1CCCCC1C
4796,0.011027200000000459,0.9540000000000001,0.9429727999999996,Cc1ccncc1C
4797,0.016496000000000732,0.93,0.9135039999999993,CC1CCCCC1O
4798,0.012972799999999562,0.93,0.9429727999999996,Cc1cccnc1C
4799,0.039740689655172634,1.5,1.5397406896551726,Cc1ccc(N)c(Br)c1
4800,0.012863999999999542,1.37,1.3571360000000006,Cc1ccc(Br)c(C)c1
4801,0.041740689655172636,1.4980000000000002,1.5397406896551729,Cc1cc(Br)ccc1N
4802,0.04664307692307723,1.4580000000000002,1.5046430769230774,Oc1cc(Cl)ccc1Cl
4803,0.024724666666667172,1.2770000000000001,1.3017246666666673,CSCCC(O)C(=O)O
4804,0.017850909090909473,1.001,0.9831490909090904,CCC(O)CO
4805,0.32877000000000045,1.59,1.2612299999999996,Nn1cnnc1
4806,0.027656874999999914,1.225,1.1973431250000002,Cc1ccc(N=C=O)cc1N=C=O
4807,0.17067714285714342,1.381,1.5516771428571434,CCCC(Br)C(=O)O
4808,0.038541176470587524,0.875,0.8364588235294125,C=C(C)C(=O)OC(C)(C)C
4809,0.03934545454545468,0.9440000000000001,0.9833454545454547,CC(C)(N)c1ccccc1
4810,0.03047333333333413,0.971,1.001473333333334,CC(C)(C)c1cccc(O)c1
4811,0.16560500000000022,1.7009999999999998,1.866605,O=C(O)c1cccc(Br)c1
4812,0.27750285714285483,1.69,1.9675028571428548,OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
4813,0.14947446808510723,1.199,1.3484744680851073,CC(C)NCC(O)c1cc(O)cc(O)c1
4814,0.0015180000000007965,0.924,0.9255180000000008,CC(C)C1=CC(O)C(C)CC1
4815,0.002533124999999359,1.035,1.0324668750000006,COc1cccc(C(C)=O)c1
4816,0.0022358823529418093,1.286,1.2882358823529418,CC(C)c1ccc(Br)cc1
4817,0.02043444444444409,0.853,0.8325655555555559,CC1=CCC(=C(C)C)CC1
4818,0.0029068965517247136,1.662,1.6649068965517246,O=C(Cl)c1ccc(Br)cc1
4819,0.059139999999999526,1.393,1.3338600000000005,CN(C)c1ccc(Br)cc1
4820,0.30401703703703675,1.95,1.6459829629629632,O=[N+]([O-])c1ccc(Br)cc1
4821,0.02514571428571366,1.022,1.0471457142857137,Cc1cccc(CO)c1
4822,0.03750000000000053,1.044,1.0815000000000006,C(=Cc1ccccc1)c1ccccc1
4823,0.007308125000000665,1.375,1.3823081250000007,CCOc1ccc(Br)cc1
4824,0.053345454545454585,0.93,0.9833454545454546,CNCCc1ccccc1
4825,0.05917935483870984,0.972,1.0311793548387098,C=CCNc1ccccc1
4826,0.016157999999999895,1.849,1.832842,BrCc1ccc(Br)cc1
4827,0.02789379310344786,0.975,1.0028937931034478,CCc1ccc(N)cc1
4828,0.01782896551724167,1.541,1.5588289655172416,ClCc1ccc(Br)cc1
4829,0.02514571428571366,1.022,1.0471457142857137,Cc1ccc(CO)cc1
4830,0.15642499999999993,0.983,0.8265750000000001,CCN(CC)CCSSCCN(CC)CC
4831,0.01431548387096726,0.86,0.8743154838709672,CCCCn1cccc1
4832,0.024966666666667248,0.693,0.6680333333333327,CCCC(C)CC
4833,0.011180714285714877,0.8140000000000001,0.8028192857142852,CCC(C)CCO
4834,0.04453076923076971,0.815,0.7704692307692302,CCCC(=O)CC
4835,0.019097500000000545,0.818,0.7989024999999994,CCCC(O)CCC
4836,0.04533999999999927,1.089,1.0436600000000007,CCOP(Cl)OCC
4837,0.061794999999999156,0.853,0.7912050000000008,CC(C)COC(=O)CC(C)C
4838,0.025143888888889188,0.821,0.7958561111111108,CCCCC(O)CCC
4839,0.09953076923076842,0.87,0.7704692307692316,CCCCCCCC(=O)OCCCC
4840,0.0370470588235301,0.7090000000000001,0.67195294117647,CCCCC(C)CC
4841,0.019097500000000545,0.818,0.7989024999999994,CCCCC(O)CC
4842,0.031164210526315905,2.215,2.183835789473684,Brc1ccc(I)cc1
4843,0.005484999999999629,0.7659999999999999,0.7714849999999995,CC1CCC(C)CC1
4844,0.030648571428572025,0.912,0.881351428571428,CC1CCC(=O)CC1
4845,0.025143888888889188,0.821,0.7958561111111108,CCCCCC(O)CC
4846,0.08535483870967664,1.057,0.9716451612903233,CCCCOC(=O)CCl
4847,0.04407500000000031,2.279,2.3230750000000002,BrC=CBr
4848,0.04407500000000031,2.279,2.3230750000000002,BrC=CBr
4849,0.08436923076923053,1.761,1.8453692307692304,N#CCBr
4850,0.09934666666666658,0.9209999999999999,1.0203466666666665,CC=CCl
4851,0.031607999999999636,0.89,0.9216079999999996,CC(C)(C)N=C=S
4852,0.04674666666666716,0.8079999999999999,0.7612533333333328,CC(=O)CC(C)(C)C
4853,0.002515000000000489,0.774,0.7714849999999995,CC1(C)CCCCC1
4854,0.02349600000000074,0.937,0.9135039999999993,CC1(O)CCCCC1
4855,0.03904705882352999,0.711,0.67195294117647,CCCCC(C)(C)C
4856,0.020539999999999337,0.861,0.8815399999999993,CC(N)CCN
4857,0.05470000000000064,1.781,1.8357000000000006,O=C(O)CCBr
4858,0.10210999999999948,1.159,1.2611099999999995,CC#CC(=O)O
4859,0.09339000000000008,1.275,1.1816099999999998,CC(=O)NC(N)=S
4860,0.012889000000000372,1.092,1.0791109999999997,CC1=CCC(=O)O1
4861,0.0442361538461542,1.403,1.4472361538461542,Cc1cccc(Br)c1
4862,0.03516421052631635,2.219,2.1838357894736835,Brc1cccc(I)c1
4863,0.05744000000000016,1.594,1.6514400000000002,Nc1cccc(Br)c1
4864,0.06808999999999998,1.662,1.73009,Oc1cccc(Br)c1
4865,0.004484999999999517,0.767,0.7714849999999995,CC1CCCC(C)C1
4866,0.030648571428572025,0.912,0.881351428571428,CC1CCCC(=O)C1
4867,0.023620869565216696,1.21,1.2336208695652167,Nc1cccc(O)c1
4868,0.04924999999999935,1.119,1.0697500000000006,COc1cccc(C=O)c1
4869,0.06533125000000028,0.879,0.8136687499999997,CCC(=O)OC(C)CC
4870,0.04664307692307701,1.4580000000000002,1.5046430769230772,Oc1cc(Cl)cc(Cl)c1
4871,0.010771538461538,0.8029999999999999,0.8137715384615379,CC1CC=CCC1
4872,0.010771538461538,0.8029999999999999,0.8137715384615379,CC1C=CCCC1
4873,0.003228461538462124,0.8170000000000001,0.8137715384615379,CC1=CCCCC1
4874,0.10212777777777715,0.981,0.8788722222222228,CCCCOC(=O)CC(C)=O
4875,0.09827428571428487,0.9279999999999999,0.8297257142857151,CCCCNC(=O)OCC
4876,0.08479499999999907,0.8759999999999999,0.7912050000000008,CCCCOC(=O)CCCC
4877,0.024966666666667248,0.693,0.6680333333333327,CCCCC(C)C
4878,0.03953076923076981,0.81,0.7704692307692302,CCCCC(C)=O
4879,0.11118545454545392,0.981,1.092185454545454,C=CCCC(=O)O
4880,0.0016079999999996097,0.92,0.9216079999999996,CC(C)CN=C=S
4881,0.0028454545454548175,0.9129999999999999,0.9101545454545451,C=CCOC(C)=O
4882,0.08487777777777761,0.672,0.7568777777777776,C=CCC=C
4883,0.030189473684210322,0.9229999999999999,0.9531894736842103,CC=CCCl
4884,0.0350470588235301,0.7070000000000001,0.67195294117647,CC(C)CCC(C)C
4885,0.07136666666666724,1.0390000000000001,0.9676333333333329,CC(=O)COC(C)=O
4886,0.1322571428571433,0.9620000000000001,0.8297428571428568,CCCCNC(N)=O
4887,0.06231111111111076,1.074,1.0116888888888893,CCCCOC(=O)Cl
4888,0.12223703703703748,0.99,0.8677629629629625,CCCCOC(N)=O
4889,0.049781818181817594,0.6970000000000001,0.7467818181818177,C=CCCC=C
4890,0.0073499999999994126,0.6940000000000001,0.7013499999999995,CCC=CCC
4891,0.0407818181818177,0.706,0.7467818181818177,C=CC=CCC
4892,0.03987368421052595,0.8140000000000001,0.853873684210526,C=CCCC#N
4893,0.08184166666666592,1.357,1.275158333333334,CCOCCBr
4894,0.020429999999999615,0.861,0.8814299999999996,C1=CCCC=C1
4895,0.16369999999999973,1.18,1.0163000000000002,CC(=O)OCN=[N+](C)[O-]
4896,0.06400526315789401,0.8340000000000001,0.7699947368421061,CC(C)CSCC(C)C
4897,0.00434999999999941,0.6970000000000001,0.7013499999999995,C=CCCCCC
4898,0.0016079999999996097,0.92,0.9216079999999996,CCCCN=C=S
4899,0.042891666666667216,0.894,0.8511083333333328,CCCCOC=O
4900,0.012561538461537958,0.866,0.878561538461538,C=CCSCC=C
4901,0.025650000000000506,0.727,0.7013499999999995,CCCC=CCCC
4902,0.09037037037036955,0.825,0.7346296296296304,CCCCCCCCCCCC(C)=O
4903,0.09315675675675583,0.7809999999999999,0.6878432432432441,CCCCCCCCCCCCCCCCCC
4904,0.08444827586206927,2.039,2.1234482758620694,C=CI
4905,0.14607741935483842,2.4219999999999997,2.2759225806451613,ClCI
4906,0.079075,2.244,2.3230750000000002,C=C(Br)Br
4907,0.02918823529411796,1.6580000000000001,1.687188235294118,CC(Cl)Br
4908,0.1523428571428569,1.953,2.105342857142857,FC(Cl)Br
4909,0.3790260869565225,2.83,2.4509739130434776,CC(I)I
4910,0.14276756756756726,2.4219999999999997,2.2792324324324325,ClC(Cl)I
4911,0.25499047619047666,2.99,2.7350095238095236,ClC(Br)(Br)Br
4912,0.09664545454545381,1.932,1.8353545454545461,CC(C)(Br)Br
4913,0.14875000000000016,2.576,2.42725,ClC(Cl)(Br)Br
4914,0.009869999999999601,1.12,1.1298699999999997,CC(C)(Cl)Cl
4915,0.11310769230769191,1.774,1.6608923076923081,CC(C)(Br)CBr
4916,0.01723200000000047,0.87,0.8527679999999995,CCC(C)(C)Cl
4917,0.023550000000000404,1.082,1.0584499999999997,CC(C)(Cl)CCl
4918,0.010090909090908928,1.7,1.689909090909091,ClSC(Cl)(Cl)Cl
4919,0.11248571428571408,1.357,1.469485714285714,CCS(=O)(=O)Cl
4920,0.004650000000000487,0.706,0.7013499999999995,C=C(C)C(C)(C)C
4921,0.011180714285714877,0.8140000000000001,0.8028192857142852,CC(C)C(C)(C)O
4922,0.20560909090909063,1.682,1.4763909090909093,NC(=O)C(Cl)(Cl)Cl
4923,0.08491818181818211,1.208,1.1230818181818178,CC(C)(Cl)[N+](=O)[O-]
4924,0.03804705882352999,0.71,0.67195294117647,CC(C)(C)C(C)(C)C
4925,0.021097500000000546,0.82,0.7989024999999994,CC(C)(C)C(C)(C)O
4926,0.17221714285714285,1.8019999999999998,1.629782857142857,ClC(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
4927,0.04368599999999945,1.137,1.0933140000000006,CC12CCC(C(=O)OC1=O)C2(C)C
4928,0.0676571428571422,0.9279999999999999,0.9956571428571421,CCC(C)(C)C(=O)O
4929,0.12612799999999935,1.39,1.2638720000000006,CCC(Cl)(Cl)[N+](=O)[O-]
4930,0.1755749999999996,1.2930000000000001,1.1174250000000006,CC(C)([N+](=O)[O-])[N+](=O)[O-]
4931,0.06378499999999765,0.93,0.9937849999999977,C=CC(C)(O)CCC1C(=C)CCC2C(C)(C)CCCC12C
4932,0.09712777777777715,0.976,0.8788722222222228,CCOC(=O)C(C)(C)C(C)=O
4933,0.025143888888889188,0.821,0.7958561111111108,CCC(O)(CC)C(C)C
4934,0.02778083333333392,0.9640000000000001,0.9362191666666662,CC(C)(C=O)CO
4935,0.07089846153846091,1.057,1.1278984615384609,CCS(=O)(=O)CC
4936,0.033922941176470434,0.8220000000000001,0.8559229411764705,CC[Si](O)(CC)CC
4937,0.02714388888888919,0.823,0.7958561111111108,CCCC(O)(CC)CC
4938,0.1413648148148159,1.328,1.1866351851851842,CCOP(=O)(Oc1ccc([N+](=O)[O-])cc1)SCC
4939,0.03158099999999919,0.825,0.7934190000000008,CCCC(O)(CC)CCC
4940,0.0007724137931037767,0.892,0.8912275862068962,CCC(C)(C)N=C=S
4941,0.02714388888888919,0.823,0.7958561111111108,CCCC(C)(O)CCC
4942,0.10137290322580572,1.195,1.0936270967741943,CCOP(=O)(O)OCC
4943,0.05053882352941241,1.01,1.0605388235294124,CCCS(=O)(=O)CCC
4944,0.03784000000000065,0.981,1.0188400000000006,CCCCS(=O)(=O)CCCC
4945,0.0027409523809525105,1.119,1.1162590476190475,CC1(CCl)CO1
4946,0.13027777777777816,2.373,2.242722222222222,O=C(Br)CBr
4947,0.0009555555555562645,1.521,1.5219555555555562,CCC(=O)Br
4948,0.10587777777777774,0.6509999999999999,0.7568777777777776,C=C=C(C)C
4949,0.028044444444444094,1.55,1.521955555555556,CC(=O)CBr
4950,0.007054444444444252,1.3980000000000001,1.4050544444444444,OCC(Cl)Cl
4951,0.06201333333333303,1.14,1.202013333333333,CNC(N)=S
4952,0.010229999999999517,0.731,0.7412299999999995,COC(C)C
4953,0.09110666666666711,1.092,1.000893333333333,COC(N)=O
4954,0.021561904761904227,0.675,0.6965619047619043,CCN(C)C
4955,0.04085000000000005,1.236,1.19515,CN[N+](=O)[O-]
4956,0.06269999999999998,1.7730000000000001,1.8357,CC(Br)C(=O)O
4957,0.010060799999999537,0.757,0.7670607999999995,CC(C)C(C)N
4958,0.0020416666666661643,0.8059999999999999,0.8080416666666661,CC(C)C(C)O
4959,0.016550000000000287,1.075,1.0584499999999997,CC(C)C(Cl)Cl
4960,0.02298260869565172,1.305,1.2820173913043482,CC(Cl)C(Cl)Cl
4961,0.18882947368421021,1.182,1.3708294736842102,CC(Cl)C(=O)O
4962,0.28350526315789404,2.5869999999999997,2.3034947368421057,O=[N+]([O-])C(Br)Br
4963,0.043285714285714705,0.873,0.8297142857142853,COC(=O)C(C)(C)C
4964,0.06868799999999986,1.4880000000000002,1.4193120000000004,COC(=O)C(Cl)(Cl)Cl
4965,0.14978176470588278,1.1520000000000001,1.301781764705883,CCS(=O)(=O)c1ccccc1
4966,0.6226666666666669,1.48,2.102666666666667,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
4967,0.9650461538461532,2.101,1.1359538461538468,CCOC(OCC)C(Cl)(Cl)Cl
4968,0.329037500000001,2.359,2.029962499999999,CCOC(=O)C(Br)(Br)Br
4969,0.10989999999999944,1.329,1.2191000000000005,CCOC(=O)C(C)(C)Br
4970,0.04784545454545486,0.958,0.9101545454545451,CCC(=O)C(C)=O
4971,0.10911000000000026,1.13,1.0208899999999996,COC(=O)C(C)=O
4972,0.17136000000000018,1.3719999999999999,1.2006399999999997,CC([N+](=O)[O-])[N+](=O)[O-]
4973,0.08635777777777753,1.58,1.4936422222222225,O=[N+]([O-])c1c(O)cccc1O
4974,0.15482187499999944,1.4069999999999998,1.2521781250000004,Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
4975,0.25748540540540543,1.608,1.3505145945945947,Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
4976,0.17875851851851898,1.14,1.3187585185185189,c1ccc(-c2c3ccccc3cc3ccccc23)cc1
4977,0.1678603773584908,1.181,1.3488603773584908,c1ccc(-c2c3ccccc3nc3ccccc23)cc1
4978,0.02893999999999952,1.357,1.3280600000000005,O=[N+]([O-])c1ccc2c3c(cccc13)CC2
4979,0.1783441379310342,1.723,1.9013441379310343,O=C(O)c1c(F)c(F)c(F)c(F)c1F
4980,0.1694954166666658,1.46,1.2905045833333342,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
4981,0.13867714285714317,1.671,1.8096771428571432,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
4982,0.10792581818181768,1.1320000000000001,1.2399258181818178,c1ccc(P(c2ccccc2)c2ccccc2)cc1
4983,0.21559473684210362,1.244,1.4595947368421036,Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1
4984,0.010517647058822854,1.146,1.135482352941177,CCOC(=O)N(c1ccccc1)c1ccccc1
4985,0.12844444444444392,1.085,0.956555555555556,CCOC(=O)C(C(C)=O)C(C)=O
4986,0.059611034482758285,1.026,1.0856110344827583,Cn1ccc2ccccc21
4987,0.0517759999999996,1.2690000000000001,1.2172240000000005,Cc1c(N)cccc1[N+](=O)[O-]
4988,0.07983928571428511,1.511,1.4311607142857148,Nc1c(O)cccc1[N+](=O)[O-]
4989,0.07983928571428534,1.511,1.4311607142857146,Nc1cccc([N+](=O)[O-])c1O
4990,0.12606181818181872,1.081,1.2070618181818187,c1ccc(-c2cccc3ccccc23)cc1
4991,0.06852000000000047,0.973,1.0415200000000004,Cc1ccccc1-c1ccccc1C
4992,0.07670833333333271,1.19,1.1132916666666672,COC1=C(OC)C(=O)C(C)=CC1=O
4993,0.15482187499999944,1.4069999999999998,1.2521781250000004,Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
4994,0.18152709677419332,1.619,1.4374729032258067,O=[N+]([O-])c1cccc([N+](=O)[O-])c1Cl
4995,0.16827354838709652,1.5859999999999999,1.4177264516129033,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
4996,0.032290000000000374,1.169,1.2012900000000004,COC(=O)c1ccccc1C(=O)c1ccccc1
4997,0.0439492682926822,0.92,0.8760507317073178,CCN(CC)c1ccccc1C
4998,0.04603234042553228,1.048,1.0940323404255323,CCP(c1ccccc1)c1ccccc1
4999,0.027730909090909694,1.13,1.1577309090909096,COc1ccnc2ccccc12
5000,0.04780749999999978,1.354,1.3061925000000003,O=[N+]([O-])c1cccc2cccnc12
5001,0.07428370370370319,1.094,1.019716296296297,CCOC(=O)C(Cc1ccccc1)C(=O)OCC
5002,0.01628400000000041,1.137,1.1532840000000004,C=CCc1cc(OC)c2c(c1)OCO2
5003,0.0177193103448281,1.0490000000000002,1.0667193103448283,Cc1cccc(Cl)c1C
5004,0.031389999999999585,1.21,1.2413899999999995,Cc1c(O)cccc1O
5005,0.03942222222222269,1.228,1.2674222222222227,Cc1cccc(O)c1Cl
5006,0.07016888888888895,1.37,1.440168888888889,Nc1cccc(Cl)c1Cl
5007,0.037105230769230335,1.608,1.5708947692307698,Cc1cccc(C)c1I
5008,0.054587586206896965,2.022,2.0765875862068968,Nc1c(Br)cccc1Br
5009,0.06418571428571429,2.095,2.1591857142857145,Oc1c(Br)cccc1Br
5010,0.0375580000000002,2.8939999999999997,2.931558,Oc1c(Br)c(Br)c(Br)c(Br)c1Br
5011,0.10871999999999937,1.083,0.9742800000000006,COC(=O)C(C)C(=O)OC
5012,0.15057647058823487,1.175,1.0244235294117652,CCOC(=O)C(=O)C(=O)OCC
5013,0.13242777777777737,1.294,1.1615722222222227,CCOC(=O)C(Br)C(C)C
5014,0.09193749999999934,0.993,0.9010625000000007,CCOC(=O)C(C)C(C)=O
5015,0.11414193548387042,1.176,1.0618580645161295,CCOC(=O)C(Cl)C(C)=O
5016,0.19536101265822792,3.062,2.866638987341772,Oc1c(I)cc(I)cc1I
5017,0.006889999999999619,1.382,1.3751100000000003,O=C(Cl)c1ccccc1Cl
5018,0.07255428571428513,1.295,1.2224457142857148,NC(=O)c1ccccc1Cl
5019,0.027599999999999736,0.929,0.9014000000000003,Cc1ccccc1N(C)C
5020,0.16099864406779685,2.0180000000000002,1.8570013559322034,O=[N+]([O-])c1ccccc1I
5021,0.07167741935483862,1.682,1.6103225806451613,O=[N+]([O-])c1cc(Cl)cc(Cl)c1O
5022,0.15140705882352923,1.55,1.3985929411764708,Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
5023,0.06376444444444451,1.838,1.7742355555555556,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
5024,0.12083333333333401,1.314,1.434833333333334,O=C(O)C1CCCCC1C(=O)O
5025,0.04318266666666659,1.4040000000000001,1.3608173333333335,O=C(Cl)c1ccccc1[N+](=O)[O-]
5026,0.16666933333333311,1.385,1.218330666666667,NC(=O)c1ccccc1[N+](=O)[O-]
5027,0.06592882352941176,1.6880000000000002,1.6220711764705884,O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
5028,0.08518714285714335,1.105,1.1901871428571433,Cc1cccc2cc3ccccc3cc12
5029,0.08291466666666647,1.272,1.1890853333333335,N#CCc1ccccc1[N+](=O)[O-]
5030,0.06638571428571405,1.554,1.487614285714286,O=[N+]([O-])c1cc(O)ccc1Cl
5031,0.0616502857142851,1.1,1.038349714285715,Cc1cc(C)c([N+](=O)[O-])cc1C
5032,0.061982028985507975,1.733,1.6710179710144921,COC(=O)c1ccccc1I
5033,0.10418812500000074,1.1159999999999999,1.2201881250000006,Cc1ccc(C(=O)O)c(C)c1
5034,0.07644068965517214,1.5330000000000001,1.456559310344828,O=[N+]([O-])c1ccc(Cl)cc1Cl
5035,0.16802499999999987,1.609,1.4409750000000001,O=C1Nc2ccc([N+](=O)[O-])cc2C1=O
5036,0.043417058823528754,1.054,1.0105829411764713,CCOC(=O)C1CCCC1=O
5037,0.01101749999999968,1.145,1.1560174999999997,COC(=O)c1ccco1
5038,0.008756428571428332,1.274,1.2652435714285717,ClCc1ccccc1Cl
5039,0.038856,1.27,1.308856,Clc1cccc2cccnc12
5040,0.05885600000000002,1.25,1.308856,Clc1ccnc2ccccc12
5041,0.11344344827586283,1.188,1.3014434482758628,Oc1ccnc2ccccc12
5042,0.3130135922330113,2.37,2.056986407766989,Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1I
5043,0.0010264705882345737,0.96,0.9589735294117654,CC(C)C(=O)c1ccccc1
5044,0.03537999999999941,1.03,0.9946200000000006,CN(C)C(=O)c1ccccc1
5045,0.05189538461538423,1.161,1.1091046153846158,CN(C(=O)N(C)c1ccccc1)c1ccccc1
5046,0.049716363636364225,1.1079999999999999,1.157716363636364,COc1ccc(C(=O)c2ccccc2)cc1
5047,0.06252000000000035,0.9790000000000001,1.0415200000000004,CC(c1ccccc1)c1ccccc1
5048,0.011111428571429105,1.18,1.191111428571429,N#Cc1ccccc1CCl
5049,0.06632800000000039,1.0390000000000001,1.1053280000000005,COc1ccccc1CO
5050,0.037519999999999776,1.004,1.0415199999999998,C1=CCc2ccccc2C1
5051,0.054216129032257365,1.127,1.0727838709677426,CCc1ccccc1[N+](=O)[O-]
5052,0.07172466666666644,1.33,1.2582753333333336,O=[N+]([O-])c1ccccc1CCl
5053,0.06265931034482719,1.33,1.2673406896551729,O=[N+]([O-])c1ccccc1CO
5054,0.038856,1.27,1.308856,Clc1ccc2ncccc2c1
5055,0.039560000000000706,1.069,1.1085600000000007,Cc1cnc2ccccc2c1
5056,0.038856,1.27,1.308856,Clc1cnc2ccccc2c1
5057,0.04756000000000071,1.061,1.1085600000000007,Cc1ccc2cccnc2c1
5058,0.0536245283018858,0.9059999999999999,0.8523754716981141,CCCCN(CCCC)c1ccccc1
5059,0.08662500000000062,1.085,1.1716250000000006,c1ccc2c(c1)Cc1ccccc1C2
5060,0.0387435294117644,1.114,1.0752564705882357,COc1ccc(C=O)c(OC)c1
5061,0.04694926829268209,0.9229999999999999,0.8760507317073178,CCN(CC)c1ccc(C)cc1
5062,0.06875627906976733,2.189,2.1202437209302327,BrC(Br)(Br)c1ccc2ccccc2n1
5063,0.007999999999999563,1.175,1.1670000000000005,Cc1ccc(O)c(C=O)c1
5064,0.034615172413793305,1.084,1.1186151724137934,NCC(=O)c1ccccc1
5065,0.008615172413793282,1.11,1.1186151724137934,CC(=NO)c1ccccc1
5066,0.08428714285714345,1.18,1.2642871428571434,N=C(NO)c1ccccc1
5067,0.01560275862068905,1.041,1.0253972413793109,CNC(=O)c1ccccc1
5068,0.003034285714285989,1.1640000000000001,1.1670342857142861,NNC(=O)c1ccccc1
5069,0.037599999999999856,0.9390000000000001,0.9014000000000002,CCN(C)c1ccccc1
5070,0.029216129032257676,1.102,1.0727838709677424,CCOC(=O)c1cccnc1
5071,0.04160476190476148,1.0590000000000002,1.0173952380952387,CC(C)(C)OOC(=O)c1ccccc1
5072,0.038963636363636756,1.097,1.1359636363636367,O=C(C=Cc1ccccc1)c1ccccc1
5073,0.010925925925926228,1.074,1.0849259259259263,Cc1ccccc1N=C=O
5074,0.00533375000000047,0.9309999999999999,0.9363337500000004,CCOc1ccccc1C
5075,0.00844000000000067,1.103,1.1114400000000006,CCOc1ccccc1Cl
5076,0.09905733333333377,1.321,1.4200573333333337,O=C(O)Cc1ccccc1O
5077,0.01591571428571359,1.117,1.1010842857142864,CCOC(=O)c1ccco1
5078,0.07255076923076942,1.345,1.4175507692307694,Clc1nc2ccccc2o1
5079,0.08302285714285729,1.371,1.4540228571428573,Clc1nc2ccccc2s1
5080,0.05744000000000016,1.594,1.6514400000000002,Nc1ccccc1Br
5081,0.02990736842105224,1.713,1.6830926315789478,Cc1ccccc1I
5082,0.04435999999999973,1.952,1.9076400000000002,Clc1ccccc1I
5083,0.18273161290322637,2.524,2.3412683870967737,Ic1ccccc1I
5084,0.012509090909091025,1.9240000000000002,1.9114909090909091,Nc1ccccc1I
5085,0.027547999999999462,2.281,2.3085479999999996,Brc1ccc(Br)c(Br)c1
5086,0.06418571428571429,2.095,2.1591857142857145,Oc1ccc(Br)cc1Br
5087,0.01784200000000058,1.815,1.8328420000000005,Cc1cc(Br)ccc1Br
5088,0.019719310344828322,1.047,1.0667193103448283,Cc1ccc(Cl)cc1C
5089,0.03942222222222269,1.228,1.2674222222222227,Cc1ccc(O)cc1Cl
5090,0.1265437499999995,1.115,0.9884562500000005,CCOC(=O)C(=O)CC(C)=O
5091,0.13542777777777704,1.297,1.161572222222223,CCCC(Br)C(=O)OCC
5092,0.1404499999999993,1.256,1.1155500000000007,CCCCC(Br)C(=O)OCC
5093,0.01207600000000042,1.245,1.2329239999999997,CC1=CC(=O)OC1=O
5094,0.09292000000000056,1.37,1.4629200000000007,CCCCC(Br)C(=O)O
5095,0.010060799999999537,0.757,0.7670607999999995,CCC(N)CC
5096,0.04697142857142911,1.175,1.128028571428571,NCC(O)CO
5097,0.023133333333333672,1.024,1.0008666666666663,COC(=O)OC
5098,0.05967200000000061,0.757,0.6973279999999994,CCN(C)CC
5099,0.026921666666667177,0.835,0.8080783333333328,CCN(N)CC
5100,0.08252600000000054,1.294,1.2114739999999995,COS(=O)OC
5101,0.025738947368421305,0.965,0.9392610526315787,Cc1cc[nH]c1
5102,0.06386999999999965,1.016,1.0798699999999997,Cc1ccsc1
5103,0.13456210526315826,1.12,0.9854378947368418,O=C1CCCN1
5104,0.01738285714285781,0.927,0.9443828571428579,Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
5105,0.14723222222222176,1.3459999999999999,1.198767777777778,Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C
5106,0.049473333333333036,1.264,1.214526666666667,CCOc1ccc(N)c([N+](=O)[O-])c1
5107,0.03053161290322537,1.294,1.2634683870967747,CC(=O)NC(CS)C(=O)O
5108,0.017097500000000543,0.816,0.7989024999999994,CCCC(O)C(C)C
5109,0.21358571428571405,1.97,1.756414285714286,CCOC(=O)C(Br)Br
5110,0.051833999999999825,1.021,0.9691660000000001,CC(C)OC(=O)C(C)O
5111,0.13554374999999963,1.124,0.9884562500000005,C=C(CC(=O)OC)C(=O)OC
5112,0.09880800000000045,0.9079999999999999,0.8091919999999995,CCN(C=O)CC
5113,0.010908571428570824,1.099,1.1099085714285708,NCc1ccco1
5114,0.04845500000000025,0.973,1.0214550000000002,CC(C)(O)c1ccccc1
5115,0.006446153846153546,1.5719999999999998,1.5655538461538463,O=C(Br)c1ccccc1
5116,0.045893793103447544,0.9570000000000001,1.0028937931034476,CC(N)c1ccccc1
5117,0.019123076923076132,1.09,1.1091230769230762,N=C(N)c1ccccc1
5118,0.009179999999999522,1.038,1.0471799999999996,CN(N)c1ccccc1
5119,0.015110000000000179,1.36,1.3751100000000003,O=C(Cl)c1cccc(Cl)c1
5120,0.07644068965517214,1.5330000000000001,1.456559310344828,O=[N+]([O-])c1cc(Cl)cc(Cl)c1
5121,0.07167741935483862,1.682,1.6103225806451613,O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1
5122,0.16827354838709652,1.5859999999999999,1.4177264516129033,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
5123,0.571017971014492,1.1,1.6710179710144921,COC(=O)c1cccc(I)c1
5124,0.09250594594594541,1.253,1.1604940540540545,CCOC(=O)c1cccc([N+](=O)[O-])c1
5125,0.00048199999999909426,0.9259999999999999,0.9255180000000008,C=C(C)C1CCC(C)C(O)C1
5126,0.06638571428571405,1.554,1.487614285714286,O=[N+]([O-])c1ccc(O)c(Cl)c1
5127,0.15482187499999944,1.4069999999999998,1.2521781250000004,Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
5128,0.11771764705882326,1.193,1.0752823529411768,CN(C)c1cccc([N+](=O)[O-])c1
5129,0.10174444444444375,1.141,1.0392555555555563,CCOC(OCC)C(Cl)Cl
5130,0.07255428571428513,1.295,1.2224457142857148,NC(=O)c1ccc(Cl)cc1
5131,0.12053000000000047,1.401,1.5215300000000005,NNc1ccc(C(=O)O)cc1
5132,0.05666846153846139,1.31,1.2533315384615387,N#Cc1ccc([N+](=O)[O-])cc1
5133,0.06265931034482719,1.33,1.2673406896551729,O=[N+]([O-])c1ccc(CO)cc1
5134,0.02388800000000013,1.411,1.4348880000000002,O=C(O)C=Cc1ccc([N+](=O)[O-])cc1
5135,0.013719310344828317,1.053,1.0667193103448283,CCc1cccc(Cl)c1
5136,0.04614571428571379,1.001,1.0471457142857137,CCc1cccc(O)c1
5137,0.012719310344828205,1.054,1.0667193103448283,Cc1cccc(CCl)c1
5138,0.004756428571428328,1.27,1.2652435714285717,ClCc1cccc(Cl)c1
5139,0.05492879999999967,0.976,1.0309287999999996,Cc1cccc(C#N)c1
5140,0.0023376923076927625,1.0190000000000001,1.0166623076923074,Cc1cccc(C=O)c1
5141,0.1586239999999982,0.991,1.1496239999999982,c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
5142,0.021325806451612417,1.232,1.2106741935483876,O=C(CCl)Oc1ccccc1
5143,0.060438333333332706,1.07,1.0095616666666674,CCOC(=O)C(Cc1ccccc1)C(C)=O
5144,0.06418608695652117,1.1079999999999999,1.0438139130434787,CCOC(=O)C(=Cc1ccccc1)C(C)=O
5145,0.05752000000000035,0.9840000000000001,1.0415200000000004,Cc1ccc(Cc2ccccc2)cc1
5146,0.04711434782608759,1.2429999999999999,1.2901143478260875,Cc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
5147,0.12691333333333366,1.208,1.3349133333333336,Oc1ccc(Cc2ccc(O)cc2)cc1
5148,0.09084577777777825,1.0490000000000002,1.1398457777777784,Cc1ccc(Nc2ccc(C)cc2)cc1
5149,0.053688648648649195,1.044,1.0976886486486492,c1ccc(Cc2cccnc2)cc1
5150,0.013159999999999172,1.041,1.0278400000000008,COc1cc(OC)cc(OC)c1
5151,0.02945500000000023,0.992,1.0214550000000002,CCCc1cccc(O)c1
5152,0.043558709677419705,1.107,1.1505587096774197,CCNc1cccc(O)c1
5153,0.02505419354838767,1.037,1.0620541935483876,CCOc1cccc(N)c1
5154,0.03532800000000047,1.07,1.1053280000000005,CCOc1cccc(O)c1
5155,0.07869032258064479,1.249,1.1703096774193553,CC(=O)Nc1cccc(O)c1
5156,0.0635733333333326,1.178,1.1144266666666673,CCOc1cccc([N+](=O)[O-])c1
5157,0.09302424242424168,1.018,0.9249757575757583,CCOC(CCl)OCC
5158,0.04754687499999988,0.97,0.9224531250000001,CCOC(CO)OCC
5159,0.08615416666666587,0.879,0.7928458333333341,CCCOC(OCCC)OCCC
5160,0.10219692307692219,0.802,0.6998030769230779,CCCCCN(CCCCC)CCCCC
5161,0.10006200000000032,1.1840000000000002,1.2840620000000005,O=C(O)C=Cc1ccccc1
5162,0.012533124999999368,1.045,1.0324668750000006,CC(=O)COc1ccccc1
5163,0.08321612903225728,1.156,1.0727838709677426,NC(=O)COc1ccccc1
5164,0.09396521739130481,1.186,1.2799652173913048,Nc1ccc(C=Cc2ccc(N)cc2)cc1
5165,0.07345000000000068,1.148,1.2214500000000006,OC(COc1ccccc1)COc1ccccc1
5166,0.0033035294117653713,1.071,1.0743035294117653,OCCOCc1ccccc1
5167,0.20489952380952436,1.01,1.2148995238095244,C(=Nc1ccccc1)Nc1ccccc1
5168,0.1754220000000004,0.99,1.1654220000000004,C(=Nc1ccccc1)=Nc1ccccc1
5169,0.022720000000000518,1.16,1.1827200000000004,c1ccc(SCCSc2ccccc2)cc1
5170,0.002280689655171919,1.069,1.066719310344828,ClCCc1ccccc1
5171,0.07896303030302998,0.9390000000000001,1.01796303030303,OCCC1CCNCC1
5172,0.14293439999999946,1.02,1.1629343999999995,ON=Cc1ccccc1
5173,0.007276666666665932,1.021,1.013723333333334,CCSc1ccccc1
5174,0.06445161290322599,1.08,1.015548387096774,OCCN1CCOCC1
5175,0.045895294117646146,0.966,0.9201047058823538,CC(=O)OC1CCCCC1
5176,0.08257925925925846,1.2,1.1174207407407415,NC(=O)Oc1ccccc1
5177,0.09318812500000062,1.127,1.2201881250000006,Cc1ccc(CC(=O)O)cc1
5178,0.029345454545454563,0.9540000000000001,0.9833454545454546,CCNc1ccc(C)cc1
5179,0.0949259259259263,0.99,1.0849259259259263,Cc1ccc(N=C=O)cc1
5180,0.11199862068965549,1.02,1.1319986206896555,Cc1ccc(N=C=S)cc1
5181,0.00533375000000047,0.9309999999999999,0.9363337500000004,CCOc1ccc(C)cc1
5182,0.00844000000000067,1.103,1.1114400000000006,CCOc1ccc(Cl)cc1
5183,0.004775294117646434,0.99,0.9852247058823536,CCSc1ccc(C)cc1
5184,0.11199862068965549,1.02,1.1319986206896555,S=C=NCc1ccccc1
5185,0.031345454545454676,0.9520000000000001,0.9833454545454547,CCCNc1ccccc1
5186,0.017559999999999354,1.129,1.1114400000000006,ClCCOc1ccccc1
5187,0.03154928571428517,0.897,0.9285492857142852,C=Cc1ccc(C)cc1
5188,0.0017760000000002218,1.6,1.6017760000000003,N#Cc1ccc(Br)cc1
5189,0.031049166666667016,1.23,1.261049166666667,N#Cc1ccc(Cl)cc1
5190,0.021389999999999576,1.22,1.2413899999999995,OCc1ccc(O)cc1
5191,0.034893793103447646,0.968,1.0028937931034476,CNc1ccc(C)cc1
5192,0.024803703703704105,1.137,1.1618037037037041,COc1ccc(Cl)cc1
5193,0.008915714285713694,1.11,1.1010842857142864,CC(=O)OCc1ccco1
5194,0.029115624999999312,1.089,1.0598843750000007,CCC(=O)OCc1ccco1
5195,0.014561666666666584,1.16,1.1745616666666665,N#Cc1ccc(C#N)cc1
5196,0.054019999999999735,1.189,1.1349800000000003,O=Cc1ccc(C=O)cc1
5197,0.015460833333332813,1.104,1.119460833333333,O=CC=Cc1ccco1
5198,0.011180714285714877,0.8140000000000001,0.8028192857142852,CCCC(O)CC
5199,0.05279000000000078,1.114,1.0612099999999993,COCC(O)CO
5200,0.0398916666666671,0.8909999999999999,0.8511083333333328,CCCC(=O)OC
5201,0.03384545454545507,0.9440000000000001,0.910154545454545,CC=CC(=O)OC
5202,0.0668999999999993,1.167,1.1001000000000007,CCOC(Cl)CCl
5203,0.013009999999999744,0.968,0.9810099999999997,C#CC(=O)OCC
5204,0.19289056603773558,1.808,1.6151094339622645,CCOC(=O)CI
5205,0.04304210526315755,1.0,1.0430421052631575,CCOC(=O)C#N
5206,0.04795000000000038,1.089,1.0410499999999996,CCOC(=O)CO
5207,0.07055833333333394,1.072,1.0014416666666661,CCOC(=O)CS
5208,0.12666764705882405,0.922,0.795332352941176,CCCCCCCC(=O)OC(=O)CCCCCCC
5209,0.07646874999999953,1.04,0.9635312500000005,CC=CC(=O)OC(=O)C=CC
5210,0.04298000000000046,0.987,0.9440199999999995,COCC(O)COC
5211,0.0399692307692312,0.9179999999999999,0.8780307692307687,CC=CC(=O)OCC
5212,0.07231111111111077,1.084,1.0116888888888893,CCOC(=O)CCCl
5213,0.04769090909090923,1.085,1.0373090909090907,CCOC(=O)C=[N+]=[N-]
5214,0.09325714285714326,0.9229999999999999,0.8297428571428567,CCNC(=O)NCC
5215,0.11323703703703758,0.981,0.8677629629629624,CCNC(=O)OCC
5216,0.00876285714285796,1.077,1.085762857142858,CCOS(=O)OCC
5217,0.11482941176470529,1.057,0.9421705882352946,CC(=O)OCC(C)OC(C)=O
5218,0.2586879999999996,1.594,1.3353120000000005,O=[N+]([O-])OCC(O)CO[N+](=O)[O-]
5219,0.095444444444444,1.052,0.956555555555556,CCOC(=O)C=CC(=O)OCC
5220,0.02758099999999919,0.821,0.7934190000000008,CCCCC(O)CCCC
5221,0.10578888888888804,0.907,0.801211111111112,CCCNC(=O)NCCC
5222,0.08908235294117584,0.9490000000000001,0.8599176470588242,CCCOC(=O)OCCC
5223,0.09577083333333258,0.872,0.7762291666666674,CCCCCCCC(=O)OCCC
5224,0.1448823529411758,1.58,1.4351176470588243,CCCCC(Br)CBr
5225,0.019097500000000545,0.818,0.7989024999999994,CCCCC(C)CO
5226,0.056285714285714716,0.8859999999999999,0.8297142857142852,CCCCC(=O)OC
5227,0.02290736842105212,1.706,1.6830926315789478,Cc1ccc(I)cc1
5228,0.12773161290322577,2.469,2.341268387096774,Ic1ccc(I)cc1
5229,0.06533125000000028,0.879,0.8136687499999997,CCC(C)COC(C)=O
5230,0.12140714285714294,1.051,0.929592857142857,COC(=O)CCC(C)=O
5231,0.09452857142857107,1.124,1.029471428571429,COC(=O)C=CC(=O)OC
5232,0.12930769230769212,1.0170000000000001,1.1463076923076922,C#CCCl
5233,0.12206666666666655,2.075,1.9529333333333336,ClCCI
5234,0.1878333333333334,0.9129999999999999,1.1008333333333333,FCCF
5235,0.39002608695652263,2.841,2.4509739130434776,ICCI
5236,0.15281935483870956,2.307,2.1541806451612904,N#CCI
5237,0.1600108108108098,2.205,2.0449891891891903,OCCI
5238,0.084978823529412,0.68,0.764978823529412,CCNC
5239,0.15730909090909095,0.88,1.037309090909091,CN=C=O
5240,0.22397333333333314,1.325,1.1010266666666668,NNC=O
5241,0.0192666666666661,0.8270000000000001,0.8462666666666662,CCSC
5242,0.0052888888888891206,1.052,1.046711111111111,CSSC
5243,0.013180714285714767,0.816,0.8028192857142852,CC(C)(C)CCO
5244,0.022251034482759002,0.8959999999999999,0.8737489655172409,CC(=O)CC(C)(C)N
5245,0.011349999999999527,0.69,0.7013499999999995,CCC=C(C)C
5246,0.003247619047619499,0.795,0.7917523809523805,CC(C)CC#N
5247,0.014232000000000466,0.867,0.8527679999999995,CCCC(C)Cl
5248,0.026300000000000212,1.296,1.2696999999999998,O=C(Cl)CCCl
5249,0.12686666666666624,1.021,1.1478666666666661,C=CCC(=O)O
5250,0.027039999999999065,1.1740000000000002,1.2010399999999992,COCC(=O)O
5251,0.06020000000000025,1.2770000000000001,1.2167999999999999,O=[N+]([O-])CCCl
5252,0.09149882352941208,1.27,1.178501176470588,O=[N+]([O-])CCO
5253,0.036266666666667224,0.866,0.8297333333333328,CCNC(C)=O
5254,0.013416666666667187,0.748,0.7345833333333328,CCOC(C)C
5255,0.0029400000000003867,0.884,0.8810599999999996,CC(C)OC=O
5256,0.02464210526315802,1.167,1.142357894736842,CC(=O)OCCl
5257,0.03296363636363675,0.98,0.9470363636363632,CCSC(C)=O
5258,0.03956428571428483,1.047,1.007435714285715,CC(C)CC(Cl)Cl
5259,0.03956428571428483,1.047,1.007435714285715,CC(Cl)CC(C)Cl
5260,0.012624615384616233,0.9740000000000001,0.9613753846153839,CC(O)CC(C)O
5261,0.06029565217391353,0.9570000000000001,0.8967043478260865,CC(C)C[N+](=O)[O-]
5262,0.07209523809523843,1.035,0.9629047619047615,CC(=O)NC(C)=O
5263,0.013917391304348214,0.924,0.9100826086956518,Cc1c[nH]c(C)c1
5264,0.024917391304348224,0.935,0.9100826086956518,Cc1ccc(C)[nH]1
5265,0.04428999999999961,0.917,0.9612899999999996,Cc1ccc(C)o1
5266,0.0256672,2.059,2.0846672,Brc1cncc(Br)c1
5267,0.014907368421052558,1.6980000000000002,1.6830926315789476,Cc1cccc(I)c1
5268,0.08648999999999996,1.219,1.30549,Fc1cccc(Cl)c1
5269,0.01835999999999971,1.926,1.9076400000000002,Clc1cccc(I)c1
5270,0.1277316129032262,2.469,2.3412683870967737,Ic1cccc(I)c1
5271,0.036363076923076276,1.24,1.2036369230769237,Sc1cccc(S)c1
5272,0.00152375000000049,1.202,1.2035237500000004,ClCc1cccc(CCl)c1
5273,0.09543833333333351,1.27,1.1745616666666665,N#Cc1cccc(C#N)c1
5274,0.054019999999999735,1.189,1.1349800000000003,O=Cc1cccc(C=O)c1
5275,0.015495675675675225,0.753,0.7684956756756752,CCC(C)NC(C)CC
5276,0.1231366666666659,0.9309999999999999,0.807863333333334,CCCCCCC(=O)OC(=O)CCCCCC
5277,0.1290222222222216,0.982,0.8529777777777784,CCC(C)OC(=O)CCC(=O)OC(C)CC
5278,0.027547999999999462,2.281,2.3085479999999996,Brc1cc(Br)cc(Br)c1
5279,0.06418571428571385,2.095,2.159185714285714,Oc1cc(Br)cc(Br)c1
5280,0.13983111111111102,1.58,1.440168888888889,Nc1cc(Cl)cc(Cl)c1
5281,0.05721714285714308,1.598,1.6552171428571432,Brc1cccnc1
5282,0.07257333333333271,0.809,0.8815733333333328,CC1CCNCC1
5283,0.03489111111111165,0.843,0.8081088888888883,CN1CCCCC1
5284,0.08479499999999907,0.8759999999999999,0.7912050000000008,CCCCCC(=O)OCCC
5285,0.08296363636363557,0.866,0.7830363636363644,CCCCCC(=O)OCCCC
5286,0.003185263157895468,1.097,1.1001852631578954,CCOC(=O)CCCCC(=O)O
5287,0.06850666666666605,1.169,1.100493333333334,CC(C)CCCBr
5288,0.011180714285714877,0.8140000000000001,0.8028192857142852,CC(C)CCCO
5289,0.09480800000000045,0.904,0.8091919999999996,CCCCC(N)=O
5290,0.06079304347826042,1.218,1.2787930434782604,O=C(O)CCCCl
5291,0.03016428571428631,0.76,0.7298357142857137,CCOCC(C)C
5292,0.08528181818181779,1.385,1.2997181818181822,O=C(Cl)OCCCl
5293,0.03708799999999912,1.5659999999999998,1.5289120000000007,OCCCBr
5294,0.03887777777777768,0.718,0.7568777777777776,C#CCCC
5295,0.03234999999999977,0.669,0.7013499999999998,CC=CCC
5296,0.046877777777777685,0.71,0.7568777777777776,CC#CCC
5297,0.05430777777777729,0.8270000000000001,0.8813077777777774,C=CCCO
5298,0.0076852631578945285,1.087,1.0946852631578945,OCCCCl
5299,0.05921809523809496,0.7070000000000001,0.766218095238095,CCCNC
5300,0.08252947368421026,0.741,0.8235294736842103,C=CCNC
5301,0.05018888888888873,0.7509999999999999,0.8011888888888886,C=CCOC
5302,0.024418181818181894,1.415,1.3905818181818181,O=C(Cl)C=CC(=O)Cl
5303,0.14517894736842052,1.062,0.9168210526315795,COC(=O)CCCCC(=O)OC
5304,0.019097500000000545,0.818,0.7989024999999994,CC(C)CCCCO
5305,0.09133846153846137,1.2990000000000002,1.2076615384615388,O=C(Cl)OCCCCl
5306,0.1261964912280693,1.516,1.3898035087719307,CCCCCI
5307,0.014438095238095583,0.978,0.9635619047619044,CCCN=C=S
5308,0.04493043478260916,0.9890000000000001,0.9440695652173909,CCOCCCl
5309,0.09217500000000034,1.193,1.1008249999999997,O=CNNC=O
5310,0.03442999999999963,0.847,0.8814299999999996,C1=CCC=CC1
5311,0.03158099999999919,0.825,0.7934190000000008,CCCCCCC(C)(C)O
5312,0.06233125000000017,0.8759999999999999,0.8136687499999997,CCCCCOC(C)=O
5313,0.1500249999999994,1.101,0.9509750000000006,CC(=O)OCCOCCOC(C)=O
5314,0.006792307692307209,0.733,0.7397923076923072,C#CCCCCC
5315,0.04556428571428506,1.053,1.0074357142857149,ClCCCCCCl
5316,0.0201642857142863,0.75,0.7298357142857137,CCCCOCC
5317,0.050392000000000325,0.972,0.9216079999999996,CCCCSC#N
5318,0.04721578947368399,1.054,1.101215789473684,N#CCNCC#N
5319,0.08381040000000017,1.18,1.0961895999999998,OCCOCCCl
5320,0.030580999999999303,0.8240000000000001,0.7934190000000008,CCCCCCCC(C)O
5321,0.14888235294117602,1.584,1.435117647058824,BrCCCCCCBr
5322,0.086464705882352,1.14,1.053535294117648,CCCCCCCBr
5323,0.005333333333333856,0.74,0.7346666666666661,C#CCCCCCC
5324,0.04118620689655217,0.8079999999999999,0.7668137931034478,CCCCCCC#N
5325,0.014592000000000716,0.96,0.9454079999999992,OCCCCCCO
5326,0.018772413793103793,0.91,0.8912275862068962,CCCCCN=C=S
5327,0.05416000000000065,0.8420000000000001,0.7878399999999994,CCOCCOCC
5328,0.0844727272727277,1.158,1.0735272727272722,O=COCCOC=O
5329,0.11713333333333287,1.319,1.201866666666667,N#CSCCSC#N
5330,0.08181176470588158,0.966,0.8841882352941184,CCCSSCCC
5331,0.050726666666666254,0.904,0.9547266666666663,C1=CC=CC=CC=C1
5332,0.14418271604938226,1.33,1.1858172839506178,CCCCCCCCI
5333,0.017802352941176602,0.951,0.9331976470588234,OCCCCCCCO
5334,0.06533125000000028,0.879,0.8136687499999997,CCCCCCOC=O
5335,0.10276249999999987,0.9540000000000001,0.8512375000000002,N#CCCCCCCC#N
5336,0.09663809523809441,0.946,0.8493619047619055,CCCCSSCCCC
5337,0.07515925925925837,0.758,0.6828407407407416,CCCCCCCCCCCCC
5338,0.0837709677419346,0.769,0.6852290322580654,CCCCCCCCCCCCCCC
5339,0.09857741935483799,0.8420000000000001,0.7434225806451621,CCCCCCCSCCCCCCC
5340,0.12322121212121395,1.006,0.882778787878786,CCCCCCCCCCCCCCCBr
5341,0.08164999999999911,0.7829999999999999,0.7013500000000008,C=CCCCCCCCCCCCCCC
5342,0.08752903225806374,0.805,0.7174709677419363,C#CCCCCCCCCCCCCCC
5343,0.09646410256410265,0.785,0.6885358974358974,CCCCCCCCCCCCCCCCCCC
5344,0.05907023809524026,0.841,0.7819297619047597,CCCCCCCCCCCCCCCCCCCCO
5345,0.08775555555555759,0.778,0.6902444444444424,CCCCCCCCCCCCCCCCCCCCCC
5346,0.00996363636363684,0.7929999999999999,0.7830363636363631,CC(C)(C)C=O
5347,0.07209090909090898,1.598,1.525909090909091,ClCC(Cl)(Cl)Cl
5348,0.1797912727272717,1.43,1.6097912727272716,CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
5349,0.09585833333333382,0.9470000000000001,0.8511416666666662,CNC(=O)N(C)C
5350,0.022472499999999673,1.006,1.0284724999999997,Cc1ccsc1C
5351,0.15815714285714333,0.9879,0.8297428571428567,CN(C)C(=O)N(C)C
5352,0.10418812500000074,1.1159999999999999,1.2201881250000006,Cc1cccc(C)c1C(=O)O
5353,0.12128000000000005,2.7710000000000004,2.6497200000000003,O=C1OC(=O)c2c(Br)c(Br)c(Br)c(Br)c21
5354,0.013159999999999172,1.041,1.0278400000000008,COc1cccc(OC)c1OC
5355,0.010222666666666491,1.5730000000000002,1.5832226666666667,Clc1cc(Cl)c(Cl)c(Cl)c1
5356,0.031712000000000184,1.54,1.5717120000000002,Nc1cc(Cl)c(Cl)c(Cl)c1
5357,0.031712000000000184,1.54,1.5717120000000002,Nc1c(Cl)cc(Cl)cc1Cl
5358,0.06582620689655161,1.494,1.4281737931034484,Nc1ccc(Cl)c([N+](=O)[O-])c1
5359,0.13856000000000068,0.97,1.1085600000000007,c1ccc(-n2cccc2)cc1
5360,0.012284444444444098,1.4040000000000001,1.391715555555556,O=Cc1cc(Cl)ccc1O
5361,0.15691307692307643,1.36,1.2030869230769237,Cc1c[nH]c(=S)[nH]c1=O
5362,0.005542352941175999,2.553,2.547457647058824,Brc1cc(Br)c(Br)cc1Br
5363,0.031712000000000184,1.54,1.5717120000000002,Nc1cc(Cl)c(Cl)cc1Cl
5364,0.014479999999999604,1.2309999999999999,1.2454799999999995,OCc1cccs1
5365,0.16099864406779685,2.0180000000000002,1.8570013559322034,O=[N+]([O-])c1ccc(I)cc1
5366,0.022549285714285272,0.9059999999999999,0.9285492857142852,CC=Cc1ccccc1
5367,0.021764117647058434,1.31,1.2882358823529416,BrCCCc1ccccc1
5368,0.06983124999999912,1.061,0.9911687500000008,CC(=O)OCC1CCCO1
5369,0.07324055555555486,1.04,0.9667594444444452,CCC(=O)OCC1CCCO1
5370,0.09916000000000036,1.127,1.0278399999999996,O=C1CCC(=O)CC1
5371,0.1301964912280693,1.52,1.3898035087719307,CCCC(C)I
5372,0.022472499999999673,1.006,1.0284724999999997,Cc1csc(C)c1
5373,0.022472499999999673,1.006,1.0284724999999997,Cc1ccc(C)s1
5374,0.012515000000000498,0.784,0.7714849999999995,CC1CCCC(C)C1
5375,0.15614193548387068,1.218,1.0618580645161293,CCOC(=O)CC(=O)CCl
5376,0.33550444444444394,1.78,1.444495555555556,S=c1[nH]c(=S)[nH]c(=S)[nH]1
5377,0.052092173913043105,1.001,1.053092173913043,Pc1ccccc1
5378,0.1319292307692299,1.4369999999999998,1.30507076923077,CCCCCCI
5379,0.01763857142857239,0.9009999999999999,0.9186385714285723,CCCCCCCCCCCCC(=O)O
5380,0.13613478260869516,1.141,1.0048652173913049,ClCCOCCOCCOCCCl
5381,0.1042829787234062,0.795,0.6907170212765938,CCCCCCCCCCCCCCCCCCCCCCC
5382,0.03517142857142863,1.136,1.1008285714285713,NC(=O)CF
5383,0.14296347826086975,1.49,1.3470365217391302,CC(=O)OC1C(=O)OC2C(OC(C)=O)C(=O)OC12
5384,0.05156210526315852,1.011,1.0625621052631584,Cc1ccccc1-c1ccccc1
5385,0.026422857142857525,1.095,1.1214228571428575,Cc1cccc(C(=O)c2ccccc2)c1
5386,0.054019999999999735,1.189,1.1349800000000003,O=Cc1ccccc1C=O
5387,0.0445621052631584,1.018,1.0625621052631584,Cc1cccc(-c2ccccc2)c1
5388,0.06533125000000028,0.879,0.8136687499999997,CCCOC(=O)C(C)C
5389,0.007319310344827135,0.912,0.9193193103448272,CC(C)c1ccccn1
5390,0.16099864406779663,2.0180000000000002,1.8570013559322036,O=[N+]([O-])c1cccc(I)c1
5391,0.09919692307692218,0.799,0.6998030769230779,CC(C)CCN(CCC(C)C)CCC(C)C
5392,0.04141375000000047,1.06,1.0185862499999996,C1COCO1
5393,0.00923333333333265,0.8590000000000001,0.8682333333333327,NCCCCCCCN
5394,0.1058489795918387,0.797,0.6911510204081613,CCCCCCCCCCCCCCCCCCCCCCCC
5395,0.25997846153845994,1.465,1.72497846153846,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
5396,0.10814499999999971,1.64,1.7481449999999996,Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
5397,0.11100799999999933,1.475,1.3639920000000008,OC1COC2C(O)COC12
5398,0.022977142857142363,1.19,1.1670228571428576,CN(C)C1=NC(=O)C(c2ccccc2)O1
5399,0.011957647058823406,1.569,1.5570423529411765,FC(F)(F)c1nc2cc(Cl)ccc2[nH]1
5400,0.07096363636363567,0.8540000000000001,0.7830363636363644,CC(C)CCOC(=O)CC(C)C
5401,0.12643846153846128,1.5730000000000002,1.6994384615384615,FC(F)(Cl)C(F)(F)C(F)(F)Cl
5402,0.012416000000000427,1.141,1.1534160000000004,c1ccc(-c2ncc[nH]2)cc1
5403,0.09321647058823612,1.035,1.128216470588236,CNNCc1ccc(C(=O)NC(C)C)cc1
5404,0.0018079999999995877,1.219,1.2171920000000005,COc1ccc(O)c(C=O)c1
5405,0.05601749999999961,1.1,1.1560174999999997,C=C1CC(=O)O1
5406,0.01459307692307732,1.065,1.0504069230769226,Cc1cc(C)oc(=O)c1
5407,0.0527713043478264,1.001,0.9482286956521735,O=C1CCCCN1
5408,0.06890526315789436,1.4680000000000002,1.3990947368421058,CP(=O)(Cl)Cl
5409,0.03683272727272735,2.189,2.1521672727272727,FC(F)(F)C(F)(I)C(F)(F)F
5410,0.0642999999999998,1.63,1.6942999999999997,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
5411,0.07786255319149094,1.3330000000000002,1.2551374468085092,CCOP(=O)(OCC)C(O)(C(F)F)C(F)F
5412,0.1766476190476184,1.03,0.8533523809523816,CN(C)P(=O)(N(C)C)N(C)C
5413,0.025612499999999372,0.977,0.9513875000000006,CO[Si](OC)(OC)OC
5414,0.09163124999999994,0.9179999999999999,0.82636875,CCCO[Si](OCCC)(OCCC)OCCC
5415,0.04832499999999906,0.955,0.9066750000000009,C=CCOCC(CC)(CO)COCC=C
5416,0.090051428571428,1.028,0.937948571428572,C=CP(=O)(OCC)OCC
5417,0.14907368421052625,1.496,1.3469263157894737,NC(=O)C(Cl)Cl
5418,0.37493684210526346,1.46,1.0850631578947365,CN(N=O)C(N)=O
5419,0.07768275862069018,0.872,0.7943172413793098,CCN(CC)C(C)=O
5420,0.09572799999999926,0.873,0.7772720000000007,CC(=O)CCC=C(C)CCC=C(C)C
5421,0.06689285714285764,0.968,0.9011071428571423,CC=CC=CC(=O)OC
5422,0.14937,1.371,1.52037,FC(F)(F)CC(F)(F)F
5423,0.018349999999999533,0.6829999999999999,0.7013499999999995,C=CCC(C)C
5424,0.07047142857142807,0.9590000000000001,1.0294714285714281,C=COC=O
5425,0.09258148148148071,0.879,0.7864185185185193,C=CCCCCCCCCC(=O)OCC
5426,0.036781818181817694,0.71,0.7467818181818177,C#CCCCC
5427,0.1281688888888899,1.0659999999999998,1.1941688888888897,O=C(O)CCCCCCCCCCC(=O)O
5428,0.15138089887640094,0.919,0.7676191011235991,CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC
5429,0.08086190476190391,0.825,0.744138095238096,CCCCCCCCC(C)=O
5430,0.09754761904761833,1.084,0.9864523809523817,CCCCCCCCCBr
5431,0.00045999999999957186,0.821,0.8214599999999995,CC1=CCCC1
5432,0.05928235294117634,1.016,1.0752823529411764,Cc1cocn1
5433,0.02714526315789456,1.121,1.1481452631578946,Cc1cscn1
5434,0.058482222222222546,1.062,1.0035177777777775,Cc1ncc[nH]1
5435,0.009771538461537888,0.804,0.8137715384615379,CCC1C=CCC1
5436,0.06967999999999974,1.117,1.1866799999999997,Fc1ccncc1
5437,0.11497999999999953,0.877,0.9919799999999995,[SiH3]c1ccccc1
5438,0.058663999999999494,0.9309999999999999,0.9896639999999994,NC1CCCCC1N
5439,0.0571661538461542,1.023,0.9658338461538457,CCC1CCC(=O)O1
5440,0.056866666666667176,0.865,0.8081333333333328,C=CC1CCCCC1
5441,0.013439999999999452,1.068,1.0814399999999995,Cc1ccnc(N)c1
5442,0.015680689655172886,0.935,0.9193193103448272,Cc1cnc(C)c(C)c1
5443,0.03656434782608642,1.4,1.3634356521739135,O=C1C=CC(=O)C(Cl)=C1
5444,0.024515000000000398,0.7959999999999999,0.7714849999999995,CC(C)C1CCCCC1
5445,0.034893793103447646,0.968,1.0028937931034476,CNc1cccc(C)c1
5446,0.08126999999999951,1.14,1.2212699999999994,ON=Cc1ccncc1
5447,0.051833999999999825,1.021,0.9691660000000001,COC1CCC(OC)O1
5448,0.038871475409835377,1.7269999999999999,1.6881285245901645,COc1ccc(I)cc1
5449,0.010373571428570871,1.112,1.1016264285714292,COc1ccc(S)cc1
5450,0.03827368421052646,1.514,1.5522736842105265,Fc1cc(F)nc(F)n1
5451,0.025455000000000227,0.996,1.0214550000000002,Cc1cc(C)c(C)c(O)c1
5452,0.05905000000000027,1.626,1.6850500000000002,Fc1nc(F)c(Cl)c(F)n1
5453,0.03814838709677426,1.827,1.8651483870967742,Nc1c(Cl)cc(Cl)cc1Br
5454,0.04605749999999942,1.1159999999999999,1.0699425000000005,CN(C)c1ccccc1Cl
5455,0.007999999999999563,1.175,1.1670000000000005,Cc1ccc(C=O)c(O)c1
5456,0.000480000000000258,1.349,1.3494800000000002,O=Cc1ccc([N+](=O)[O-])o1
5457,0.027455000000000118,0.9940000000000001,1.0214550000000002,CCc1cc(C)cc(O)c1
5458,0.08189529411764618,1.002,0.9201047058823538,CCCC1CCCC(=O)O1
5459,0.020455000000000334,1.001,1.0214550000000002,Cc1ccc(CCO)cc1
5460,0.049148985507246,1.631,1.581851014492754,CCOc1ccc(I)cc1
5461,0.019670000000000076,1.74,1.72033,O=C1OC(=O)C(F)(F)C1(F)F
5462,0.2697303448275856,1.607,1.3372696551724144,Cn1cnc2c(N)ncnc21
5463,0.028393125000000463,1.306,1.3343931250000005,CNc1snc2ccccc12
5464,0.058716315789472895,0.917,0.8582836842105271,Cc1cc(C)c(C)c(C)c1C
5465,0.037828823529412636,1.126,1.1638288235294125,Cc1cc(O)c(C)c(C)c1O
5466,0.06485439999999976,1.52,1.5848543999999998,Nc1c(F)c(F)cc(F)c1F
5467,0.008456571428572146,0.9420000000000001,0.9504565714285722,COc1ccccc1N(C)C
5468,0.07349454545454659,0.972,1.0454945454545466,CC12CC3CC(C1)CC(C)(C3)C2
5469,0.03337818181818197,1.4069999999999998,1.4403781818181818,Clc1cc(Cl)c2ccccc2n1
5470,0.023272000000000403,1.2830000000000001,1.3062720000000005,Cc1c(F)c(F)c(C)c(F)c1F
5471,0.04538823529411795,1.3259999999999998,1.3713882352941178,O=C(c1cccs1)c1cccs1
5472,0.06220380952380866,0.9540000000000001,0.8917961904761914,CCCCCC1CCCC(=O)O1
5473,0.06220380952380866,0.9540000000000001,0.8917961904761914,CCCCCCC1CCC(=O)O1
5474,0.03998285714285632,0.89,0.8500171428571437,C1=CCCC=CCCC=CCC1
5475,0.02869352941176495,1.288,1.316693529411765,O=Cc1c(O)ccc2ccccc12
5476,0.01949999999999963,1.234,1.2145000000000004,COc1cc(O)c(C=O)c(OC)c1
5477,0.046579500000000884,1.0859999999999999,1.1325795000000007,Oc1ccc(C2=CCCCC2)cc1
5478,0.29919188405797126,2.174,1.8748081159420287,O=[N+]([O-])c1ccc(I)c([N+](=O)[O-])c1
5479,0.0890210256410251,1.1,1.010978974358975,CC(Cc1ccccc1)OC(N)=O
5480,0.10778820512820464,1.338,1.2302117948717954,CCC(=O)Nc1ccc(Cl)c(Cl)c1
5481,0.05752000000000035,0.9840000000000001,1.0415200000000004,Cc1ccccc1Cc1ccccc1
5482,0.09569609756097575,1.253,1.3486960975609756,Clc1c2ccccc2cc2ccccc12
5483,0.012434444444443526,0.845,0.8325655555555564,CC(C)c1cc(C(C)C)cc(C(C)C)c1
5484,0.21889906976744244,1.01,1.2288990697674425,CC(=NO)C(C)(O)C#Cc1ccccc1
5485,0.09189894736842108,1.45,1.541898947368421,OC(c1ccccc1)(C(F)(F)F)C(F)(F)F
5486,0.3296039215686275,1.05,1.3796039215686275,ON=CC(O)(C#Cc1ccccc1)c1ccccc1
5487,0.015248235294117896,0.9109999999999999,0.9262482352941178,CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
5488,0.10284066666666503,1.252,1.354840666666665,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
5489,0.699805714285713,1.4709999999999999,2.170805714285713,NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O
5490,0.13502499999999773,1.131,1.2660249999999977,CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O
5491,0.18053090909090797,1.27,1.450530909090908,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC2CCCCO2)C1OC
5492,0.1220062500000001,1.24,1.36200625,NCC(F)(F)F
5493,0.06505384615384568,0.706,0.7710538461538456,C=C[Si](C)(C)C
5494,0.03683272727272735,2.189,2.1521672727272727,FC(F)(F)C(F)(F)C(F)(F)I
5495,0.2144680000000001,1.538,1.7524680000000001,O=C(O)C(F)(F)C(F)F
5496,0.1182666666666663,1.29,1.1717333333333337,COP(=S)(S)OC
5497,0.036159999999999526,1.125,1.1611599999999995,CC(C)C(=O)C(=O)O
5498,0.12465217391304284,1.004,0.8793478260869572,CCOC(=O)C(C(=O)OCC)C(C)C
5499,0.10855999999999932,0.95,0.8414400000000006,CCCN(CCC)C(=O)SCC
5500,0.21704800000000013,1.25,1.0329519999999999,C=CCN(N=O)C(N)=O
5501,0.09689268292682851,0.8640000000000001,0.7671073170731716,CCCCN(C=O)CCCC
5502,0.040759999999999574,0.721,0.7617599999999995,C=CC[Si](C)(C)C
5503,0.029339999999999367,0.8320000000000001,0.8613399999999994,C=C(C)CCO
5504,0.02675124999999956,0.937,0.9637512499999996,CC#CCO
5505,0.02683333333333382,0.7615,0.7346666666666661,CC(C)=CC=C(C)C
5506,0.006781818181817667,0.74,0.7467818181818177,CC#CCCC
5507,0.010345454545454214,1.126,1.136345454545454,ClCC=CCCl
5508,0.01503636363636307,0.768,0.7830363636363631,C=COCCC
5509,0.02716599999999947,0.9420000000000001,0.9691659999999995,C=COCCO
5510,0.0066624999999994605,0.893,0.8996624999999995,CCCC#CCO
5511,0.03934736842105235,0.767,0.7276526315789477,C#CCCCCCCCC
5512,0.11065217391304283,0.99,0.8793478260869572,C=COCCOCCOCCOC=C
5513,0.08953600000000006,0.8240000000000001,0.9135360000000001,NC1CC1
5514,0.057356363636364316,0.997,0.9396436363636357,CC(O)C1CC1
5515,0.06970200000000049,0.995,0.9252979999999995,CC(=O)C1CC1
5516,0.0012284615384620112,0.815,0.8137715384615379,CC1=C(C)CCC1
5517,0.03410500000000072,1.589,1.6231050000000007,Cc1ccc(Br)s1
5518,0.008496000000000725,0.922,0.9135039999999993,OCCC1CCCC1
5519,0.07048071428571379,0.89,0.9604807142857138,C[SiH2]c1ccccc1
5520,0.020616774193549015,0.8240000000000001,0.803383225806451,CCN1CCCCC1
5521,0.08241806451612843,0.794,0.8764180645161285,CC1CCCC(C)N1
5522,0.03880370370370412,1.123,1.1618037037037041,COc1ccccc1Cl
5523,0.057382580645161774,0.96,0.9026174193548382,O=CNC1CCCCC1
5524,0.042917692307691935,0.94,0.9829176923076919,C#Cc1ccc(C)cc1
5525,0.02302260869565176,1.22,1.2430226086956517,N#Cc1ccc(O)cc1
5526,0.014262285714286338,0.8140000000000001,0.7997377142857137,CCCCN1CCCC1
5527,0.02037052631579006,0.878,0.8983705263157901,CC1CC(O)CC(C)(C)C1
5528,0.05451999999999979,0.987,1.0415199999999998,CC1C=Cc2ccccc21
5529,0.04848166666666742,0.87,0.9184816666666674,C[Si](C)(C)c1ccccc1
5530,0.04934545454545469,0.934,0.9833454545454547,CC(C)Nc1ccccc1
5531,0.029916249999999978,0.879,0.90891625,C=CCCc1ccccc1
5532,0.021455000000000224,1.0,1.0214550000000002,CCc1ccc(CO)cc1
5533,0.08228000000000057,0.787,0.8692800000000006,CC1(C)CCCC(C)(C)N1
5534,0.09748461538461672,1.0659999999999998,1.1634846153846166,NC12CC3CC(CC(C3)C1)C2
5535,0.07345666666666606,1.16,1.0865433333333339,Cc1cc(C)c(C#N)c(=O)[nH]1
5536,0.07472999999999996,1.5859999999999999,1.6607299999999998,Oc1c(F)c(F)cc(F)c1F
5537,0.4819666666666659,1.45,0.9680333333333341,CCC(C#N)c1ccccc1
5538,0.031023783783784564,0.937,0.9680237837837846,CC(C)(C)c1ccc(N)cc1
5539,0.043782000000000876,0.86,0.9037820000000009,C[Si](C)(C)Cc1ccccc1
5540,0.05943999999999949,1.466,1.4065600000000005,O=P(Cl)(Cl)Oc1ccccc1
5541,0.011303529411765378,1.063,1.0743035294117653,CC(O)COc1ccccc1
5542,0.07800479999999976,1.689,1.7670047999999998,Oc1c(F)c(F)c(F)c(F)c1F
5543,0.005697037037037056,1.625,1.630697037037037,Fc1c(F)c(F)c(S)c(F)c1F
5544,0.055720000000000214,1.765,1.8207200000000001,Oc1c(F)c(F)c(O)c(F)c1F
5545,0.04262230769230757,1.541,1.4983776923076924,O=[N+]([O-])c1ccc(F)c(F)c1F
5546,0.06885647058823574,1.234,1.3028564705882357,Nc1cc2ccccc2cc1N
5547,0.022435789473684853,0.977,0.9994357894736848,C1=C(c2ccccc2)CCCC1
5548,0.10798666666666756,0.9670000000000001,1.0749866666666676,c1ccc(C2CCNCC2)cc1
5549,0.016488000000000613,0.9690000000000001,0.9854880000000007,CCC(C)(O)Cc1ccccc1
5550,0.0010995833333340421,0.963,0.964099583333334,CCO[Si](C)(OCC)c1ccccc1
5551,0.13126528735632226,1.959,1.8277347126436778,Clc1cc(Cl)c(OCC#CI)cc1Cl
5552,0.023313333333333075,1.527,1.5036866666666668,O=[N+]([O-])c1ccc(Cl)c(C(F)(F)F)c1
5553,0.1241871428571435,1.0659999999999998,1.1901871428571433,Cc1c2ccccc2cc2ccccc12
5554,0.11174926829268328,1.208,1.3197492682926832,Nc1c2ccccc2cc2ccccc12
5555,0.05069272727272778,1.0090000000000001,1.059692727272728,CC(=Cc1ccccc1)c1ccccc1
5556,0.0006944444444437758,0.98,0.9793055555555562,CCO[Si](OCC)(OCC)c1ccccc1
5557,0.045092173913043876,1.052,1.097092173913044,CC(=O)C(c1ccccc1)c1ccccc1
5558,0.08797833333333349,1.2670000000000001,1.3549783333333336,O=C1CCc2c1ccc1c2ccc2ccccc21
5559,0.050996595744681184,1.422,1.4729965957446811,O=[N+]([O-])c1cc2ccc3cccc4ccc(c1)c2c34
5560,0.09939754385964772,1.17,1.2693975438596476,O=P(c1ccccc1)(c1ccccc1)c1ccccc1
5561,0.20439793103448123,1.13,1.3343979310344811,O[Si](c1ccccc1)(c1ccccc1)c1ccccc1
5562,0.13526749999999899,1.0390000000000001,1.1742674999999991,CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1
5563,0.05591609756097449,1.305,1.3609160975609744,CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
5564,0.10832347826086997,1.314,1.20567652173913,COP(=O)(O)OC
5565,0.11557499999999932,1.194,1.0784250000000006,CCOP(=O)(Cl)OCC
5566,0.07908181818181848,1.063,0.9839181818181815,CC(S)CS
5567,0.0987866666666668,1.1079999999999999,1.2067866666666667,C=CC(=O)Cl
5568,0.025179999999999536,0.816,0.8411799999999995,C=C(C)C(C)=O
5569,0.025511428571428185,1.09,1.1155114285714283,CC(C)(C)C(=O)C(=O)O
5570,0.012650000000000605,0.7140000000000001,0.7013499999999995,CC=C(CC)CC
5571,0.09394000000000002,0.975,0.88106,CCOCC(=O)OCC
5572,0.09766451612903138,0.828,0.7303354838709686,CCCCCCCC(=O)CCCCCCC
5573,0.12569999999999937,1.022,0.8963000000000007,CCOC(=O)CCCC(=O)OCC
5574,0.018603333333333527,1.083,1.0643966666666664,C=CC(=O)OCCO
5575,0.0026181249999995826,0.865,0.8676181249999996,C#CC(O)CCCCC
5576,0.16016923076923106,0.764,0.9241692307692311,C=CCF
5577,0.0844999999999998,1.867,1.7825000000000002,BrCC=CCBr
5578,0.027339999999999365,0.8340000000000001,0.8613399999999994,C=CCCCO
5579,0.028180000000000316,1.258,1.2298199999999997,ClCC#CCCl
5580,0.07158333333333244,1.011,0.9394166666666675,CCCCCCC(Cl)Cl
5581,0.014516153846153346,0.833,0.8475161538461533,C=CCCCCO
5582,0.07735789473684151,0.826,0.7486421052631584,CCCCCCCC(C)=O
5583,0.03290514285714363,1.0959999999999999,1.1289051428571435,O=C(O)CCCCCCCl
5584,0.05564999999999909,0.757,0.7013500000000009,CC=CCCCCCCCC
5585,0.08986818181818113,0.986,0.8961318181818189,ClCCCCCCCCCCl
5586,0.10557777777777733,1.04,0.9344222222222227,O=C=NCCCCCCN=C=O
5587,0.10733999999999932,1.47,1.3626600000000006,S=C1SCCS1
5588,0.006904800000000488,1.068,1.0610951999999996,CC1(CCl)COC1
5589,0.009484999999999522,0.762,0.7714849999999995,CC1CCCC1C
5590,0.032550000000000745,1.014,0.9814499999999993,OC1CC=CCC1
5591,0.06910476190476178,1.422,1.3528952380952382,O=[N+]([O-])c1ccsc1
5592,0.027444999999999498,1.107,1.1344449999999995,Cc1c(N)cccc1N
5593,0.04838187500000046,0.9159999999999999,0.8676181249999995,CC(=O)C1CCCCC1
5594,0.026730000000000365,1.409,1.4357300000000004,ONc1ccc(Cl)cc1
5595,0.029066666666665908,1.06,1.0309333333333341,Cc1ccc(CCl)c(C)c1
5596,0.0381614285714289,1.624,1.662161428571429,Oc1cc(Cl)c(O)cc1Cl
5597,0.01623548387096707,1.4,1.3837645161290328,O=P(Cl)(Cl)c1ccccc1
5598,0.002440000000000664,1.109,1.1114400000000006,COc1ccc(CCl)cc1
5599,0.07370571428571449,1.179,1.2527057142857145,c1ccc(-c2nnco2)cc1
5600,0.07332923076923148,0.882,0.9553292307692315,CC1(C)CC(=O)CC(C)(C)N1
5601,0.04420848484848561,1.21,1.2542084848484856,Cc1ccc2cccc(O)c2n1
5602,0.019683999999999813,2.238,2.257684,Fc1c(F)c(F)c(Br)c(Br)c1F
5603,0.011755932203389552,2.204,2.1922440677966106,Fc1c(F)c(F)c(I)c(F)c1F
5604,0.08816705882352993,2.177,2.08883294117647,Nc1c(Br)cc(Br)cc1[N+](=O)[O-]
5605,0.02256000000000069,0.9390000000000001,0.9615600000000007,c1ccc(C2CCCCC2)cc1
5606,0.16688199999999997,1.517,1.350118,O=[N+]([O-])C=Cc1ccc([N+](=O)[O-])o1
5607,0.06544292682926844,1.121,1.1864429268292684,Clc1ccc(Cc2ccccc2)cc1
5608,0.09906842105263203,1.175,1.274068421052632,Oc1ccc(Oc2ccccc2)cc1
5609,0.22750705882352928,1.811,2.0385070588235292,O=S(=O)(Cl)c1c(F)c(F)c(F)c(F)c1F
5610,0.08518714285714335,1.105,1.1901871428571433,Cc1cccc2c1ccc1ccccc12
5611,0.11747333333333354,1.1840000000000002,1.3014733333333337,c1ccc(-c2nc3ccccc3o2)cc1
5612,0.05627795918367462,1.15,1.2062779591836745,CCNc1nc(NC(C)C)nc(SC)n1
5613,0.11022046511627948,1.155,1.2652204651162795,Cc1ccc(-c2nc3ccccc3o2)cc1
5614,0.06377411764705965,1.4980000000000002,1.4342258823529406,O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO
5615,0.21539600000000036,1.175,1.3903960000000004,Oc1ccc2ccccc2c1N=Nc1ccccc1
5616,0.17577999999999894,1.166,1.3417799999999989,Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1
5617,0.13315714285714253,1.86,1.9931571428571426,O=S(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O
5618,0.06445999999999952,1.237,1.3014599999999996,O=C1C=C(c2ccccc2)C(=O)C=C1c1ccccc1
5619,0.08581499999999886,1.52,1.6058149999999989,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
5620,0.06629538461538242,1.12,1.1862953846153825,CC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1
5621,0.5653146590909142,1.37,1.9353146590909143,CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1
5622,0.055285714285714826,0.885,0.8297142857142852,CCC(C)C(=O)OC
5623,0.09054374999999948,1.079,0.9884562500000005,C=CC(OC(C)=O)OC(C)=O
5624,0.0031500000000004302,0.93,0.9268499999999996,C=CCS
5625,0.011323076923077324,0.828,0.8166769230769226,C#CCCCCC#C
5626,0.08477130434782654,1.033,0.9482286956521734,CN1CCCC1=O
5627,0.024472499999999675,1.004,1.0284724999999997,CCc1cccs1
5628,0.0821428571428573,1.1640000000000001,1.2461428571428574,CC1CCS(=O)(=O)C1
5629,0.08104916666666706,1.18,1.261049166666667,N#Cc1ccccc1Cl
5630,0.006962857142856382,1.006,1.0129628571428564,c1ccc(C2CC2)cc1
5631,0.02302260869565176,1.22,1.2430226086956517,N#Cc1cccc(O)c1
5632,0.05742222222222271,1.21,1.2674222222222227,OCc1cccc(Cl)c1
5633,0.08126999999999951,1.14,1.2212699999999994,ON=Cc1ccccn1
5634,0.041389999999999594,1.14,1.1813899999999995,N#Cc1ccc(N)cc1
5635,0.03816571428571458,1.565,1.6031657142857145,OCc1ccc(Br)cc1
5636,0.030422222222222572,1.237,1.2674222222222227,OCc1ccc(Cl)cc1
5637,0.04324499999999887,2.097,2.140244999999999,Nc1c(Br)cc(Cl)cc1Br
5638,0.024889999999999635,1.4,1.3751100000000003,O=Cc1ccc(Cl)cc1Cl
5639,0.01279724137931093,1.16,1.1727972413793109,Cc1ccc(C(=O)Cl)cc1
5640,0.02666624999999956,0.963,0.9363337500000004,COc1cc(C)cc(C)c1
5641,0.02724999999999933,1.097,1.0697500000000006,CC(C=O)=Cc1ccco1
5642,0.011111428571429105,1.18,1.191111428571429,N#Cc1ccc(CCl)cc1
5643,0.023555555555555552,1.16,1.1835555555555555,N#Cc1ccc(CO)cc1
5644,0.02605257142857198,1.052,1.078052571428572,Cc1ccc2nc(C)ccc2c1
5645,0.024531111111110393,1.028,1.0034688888888896,CC(=O)Oc1ccc(C)cc1C
5646,0.019488000000000727,0.966,0.9854880000000007,CC(C)(C)c1ccc(CO)cc1
5647,0.019742702702702397,1.234,1.2142572972972976,Cc1ccc2ccccc2c1[N+](=O)[O-]
5648,0.09618243902439083,1.265,1.3611824390243907,CC(C)(Oc1ccc(Cl)cc1)C(=O)O
5649,0.027691428571428922,1.22,1.247691428571429,c1ccc(SSc2ccccc2)cc1
5650,0.08518714285714335,1.105,1.1901871428571433,Cc1cc2ccccc2c2ccccc12
5651,0.10888146341463467,1.2309999999999999,1.3398814634146345,c1ccc(-c2nc3ccccc3s2)cc1
5652,0.26595018867924436,1.45,1.1840498113207556,CCNc1nc(NC(C)(C)C)nc(SC)n1
5653,0.041285217391304974,1.035,1.076285217391305,C(C=Cc1ccccc1)=Cc1ccccc1
5654,0.11719156626505778,1.11,1.2271915662650579,CC12CCC3C(CC=C4C=C(N5CCCC5)CCC43C)C1CCC2=O
5655,0.09545386363636266,1.104,1.1994538636363627,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
5656,0.14427439999999891,1.123,1.267274399999999,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
5657,0.07878181818181773,0.6679999999999999,0.7467818181818177,C#CC(C)(C)C
5658,0.0162190476190478,1.031,1.0147809523809521,CC(C)(Cl)C=O
5659,0.07139130434782581,1.475,1.4036086956521743,CC(=O)C(Cl)(Cl)Cl
5660,0.05139047619047654,0.9329999999999999,0.8816095238095234,CC(C)(C)Cl
5661,0.09465217391304348,2.094,1.9993478260869564,FC(F)(Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br
5662,0.035117241379310826,0.867,0.8318827586206892,CCC(C)(Cl)CC
5663,0.014516153846153346,0.833,0.8475161538461533,C=CC(C)(O)CC
5664,0.020093207547169034,0.9390000000000001,0.918906792452831,CCO[Si](CCCN)(OCC)OCC
5665,0.07689387755101984,0.9640000000000001,0.8871061224489802,CCO[Si](CCC#N)(OCC)OCC
5666,0.19434716981132216,1.222,1.0276528301886778,CCOC(=O)CSP(=S)(OCC)OCC
5667,0.04572500000000057,0.772,0.7262749999999994,CCOC(C)(C)CC
5668,0.12512857142857148,1.125,1.2501285714285715,C=C(Cl)C#N
5669,0.08436000000000043,1.5959999999999999,1.6803600000000003,OC(C(F)(F)F)C(F)(F)F
5670,0.10839130434782551,1.5119999999999998,1.4036086956521743,O=C(CCl)C(Cl)Cl
5671,0.02006153846153813,1.496,1.4759384615384619,C=C(Cl)C(Cl)=C(Cl)Cl
5672,0.0350700000000006,0.8340000000000001,0.7989299999999995,CC(C)N(N)C(C)C
5673,0.04595263157894791,0.721,0.6750473684210521,CCCC(C)C(C)CC
5674,0.006349999999999523,0.695,0.7013499999999995,CC=C(C)CC
5675,0.01782000000000039,0.8590000000000001,0.8411799999999997,C=C(C=O)CC
5676,0.07729799999999976,0.848,0.9252979999999997,C=CC(O)C=C
5677,0.11092499999999994,0.94,1.0509249999999999,C#CC(=O)OC
5678,0.038838400000000384,1.052,1.0131615999999997,C=C(C)C(=O)NCO
5679,0.035831249999999315,1.0270000000000001,0.9911687500000008,C=C(C)C(=O)OCC(C)O
5680,0.11877499999999919,0.91,0.7912250000000008,CCCCN(CCCC)N=O
5681,0.014804761904762431,1.074,1.0591952380952376,C=CC(=O)NCO
5682,0.09329565217391345,0.99,0.8967043478260865,CCC(C)ON=O
5683,0.03796923076923109,0.9159999999999999,0.8780307692307688,COC(=O)C=C(C)C
5684,0.09104000000000045,1.044,0.9529599999999996,CCC(C)O[N+](=O)[O-]
5685,0.12065217391304284,1.0,0.8793478260869572,CCCOC(=O)CCC(=O)OCCC
5686,0.04374666666666727,0.805,0.7612533333333328,CCCCC(C)C=O
5687,0.02596923076923119,0.904,0.8780307692307688,C=CC(=O)OCCC
5688,0.0673578947368415,0.816,0.7486421052631584,CCCCCCC(=O)CC
5689,0.058391111111110394,1.082,1.0236088888888897,NNC(=O)CCCCCCCCC(=O)NN
5690,0.004530769230769782,0.775,0.7704692307692302,C=COC(C)(C)C
5691,0.039781818181817585,0.7070000000000001,0.7467818181818177,C=C(C)C=CC
5692,0.038672000000000484,0.736,0.6973279999999995,CCCN(C)C
5693,0.021036363636363076,0.762,0.7830363636363631,C=COC(C)C
5694,0.04595263157894791,0.721,0.6750473684210521,CCC(C)CC(C)CC
5695,0.10128571428571354,0.9309999999999999,0.8297142857142864,CC(C)(C)OOC(=O)C(C)(C)C
5696,0.12231666666666619,1.514,1.3916833333333338,CC(=O)OCCBr
5697,0.057189473684210346,0.8959999999999999,0.9531894736842103,C=CCCCl
5698,0.03775124999999968,0.9259999999999999,0.9637512499999996,C#CCCO
5699,0.09404000000000035,1.047,0.9529599999999996,CCCCO[N+](=O)[O-]
5700,0.005781818181817666,0.741,0.7467818181818177,CCC#CCC
5701,0.010523478260870078,1.0490000000000002,1.03847652173913,OCCCCCl
5702,0.008036363636363175,0.775,0.7830363636363632,CC=COCC
5703,0.04070731707317021,1.112,1.0712926829268299,CCCCCC[Si](Cl)(Cl)Cl
5704,0.05679411764705922,0.8109999999999999,0.7542058823529407,CC(=O)CCCC(C)C
5705,0.07486190476190402,0.8190000000000001,0.744138095238096,CCCCCCCC(=O)CC
5706,0.004516153846153337,0.843,0.8475161538461533,CC=CCCCO
5707,0.004516153846153337,0.843,0.8475161538461533,CCCC=CCO
5708,0.0004838461538466676,0.848,0.8475161538461533,CCC=CCCO
5709,0.004516153846153337,0.843,0.8475161538461533,CCC=CCCO
5710,0.019684800000000724,1.0290000000000001,1.0093151999999994,NCCOCCO
5711,0.05964342857142935,1.0190000000000001,1.0786434285714295,NCCCCCCC(=O)O
5712,0.024834000000000023,0.9940000000000001,0.9691660000000001,C=COCCOCCO
5713,0.0927027586206911,0.9740000000000001,0.881297241379309,CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO
5714,0.08346888888888848,0.92,1.0034688888888885,Cc1ccoc1
5715,0.004669565217391591,1.005,1.0003304347826083,ClC1CCCC1
5716,0.010517777777777515,0.993,1.0035177777777775,Cn1cccn1
5717,0.02883400000000047,0.998,0.9691659999999995,COCC1CO1
5718,0.2387900000000005,1.24,1.0012099999999995,O=NN1CCCC1
5719,0.06567000000000045,1.0270000000000001,0.9613299999999997,Cc1cnc(C)[nH]1
5720,0.03671000000000035,0.998,0.9612899999999996,O=C1C=CCCC1
5721,0.01954962962962914,0.87,0.8895496296296291,Cc1ccc(C)n1C
5722,0.004484999999999517,0.767,0.7714849999999995,CCC1CCCC1C
5723,0.04287692307692337,0.975,0.9321230769230766,CCc1ncc(C)[nH]1
5724,0.022621333333333826,0.86,0.8373786666666662,COC1CCCCC1
5725,0.03786666666666716,0.846,0.8081333333333328,C1=CCCCCCC1
5726,0.02410206896551781,1.06,1.0358979310344822,N#CC1(O)CCCCC1
5727,0.03651481481481511,1.04,1.003485185185185,CC(=O)c1cccn1C
5728,0.4542321739130435,1.67,1.2157678260869564,Cc1n[nH]c(=O)[nH]c1=O
5729,0.05132466666666724,0.9620000000000001,0.9106753333333328,CC(=O)C1=CCCCC1
5730,0.19005000000000039,1.13,0.9399499999999995,O=NN1CCCCCC1
5731,0.04272285714285751,1.171,1.2137228571428575,CNc1ccc(Cl)cc1
5732,0.02037052631579006,0.878,0.8983705263157901,CC1CC(O)CC(C)(C)C1
5733,0.024388965517241568,1.11,1.0856110344827585,Cc1cccc2cc[nH]c12
5734,0.038052413793103534,1.5959999999999999,1.6340524137931034,Oc1c(Cl)ccc(Cl)c1Cl
5735,0.012202758620689425,1.185,1.1727972413793106,Cc1ccccc1C(=O)Cl
5736,0.0847762962962959,1.367,1.282223703703704,Nc1nc2ccccc2[nH]1
5737,0.007855483870967461,1.36,1.3521445161290326,CS(=O)c1ccc(Cl)cc1
5738,0.0014952941176472612,0.867,0.8684952941176473,CCc1cc(C)cc(C)c1
5739,0.0014952941176472612,0.867,0.8684952941176473,CCc1ccc(C)c(C)c1
5740,0.0301975000000001,1.709,1.7391975000000002,Oc1c(Cl)c(Cl)cc(Cl)c1Cl
5741,0.0340264705882346,0.993,0.9589735294117654,CCc1ccc(C(C)=O)cc1
5742,0.011642499999999334,1.138,1.1263575000000006,NNC(=O)Cc1ccccc1
5743,0.0024943750000006037,1.03,1.0324943750000006,CN(Cc1ccccc1)N=O
5744,0.01176210526315713,0.951,0.9392378947368428,CC(C)(C)C(=O)c1ccccc1
5745,0.07265028571428522,1.111,1.0383497142857148,CCOc1ccccc1C(N)=O
5746,0.022155555555555262,1.525,1.5028444444444446,COc1cc(Cl)c(Cl)c(Cl)c1Cl
5747,0.07972727272727309,1.0490000000000002,1.1287272727272732,c1ccc(-c2ccncc2)cc1
5748,0.04252000000000056,0.9990000000000001,1.0415200000000007,CCc1ccc2ccccc2c1
5749,0.09401655172413803,1.479,1.384983448275862,N#Cc1ccc(Cl)c([N+](=O)[O-])c1
5750,0.03398193548387041,1.206,1.1720180645161296,C=COc1ccc([N+](=O)[O-])cc1
5751,0.039685365853658894,1.246,1.285685365853659,Cl[Si](Cl)(Cl)CCc1ccccc1
5752,0.11838232558139472,1.169,1.0506176744186053,NC(=O)CCCCC1CCSS1
5753,0.009379999999999278,1.151,1.1416200000000007,c1ccc2c3c([nH]c2c1)CCCC3
5754,0.018738571428570716,0.9420000000000001,0.9232614285714293,CCCCCC(=O)c1ccccc1
5755,0.1423266666666665,1.35,1.2076733333333336,CN(N=O)c1ccc([N+](=O)[O-])cc1
5756,0.02780789473684142,1.048,1.0201921052631586,COc1ccc(C=CC(C)=O)cc1
5757,0.03140909090909172,0.941,0.9724090909090917,C1=CCCC2OC2CCC=CCC1
5758,0.05214510638297809,1.13,1.0778548936170218,CCOP(=O)(CC)Sc1ccccc1
5759,0.06399714285714198,1.17,1.106002857142858,CCOP(=S)(CC)Sc1ccccc1
5760,0.3222266666666662,1.63,1.3077733333333337,Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O
5761,0.04842800000000058,1.057,1.1054280000000005,c1ccc(COc2ccccc2)cc1
5762,0.24987041666666587,1.42,1.170129583333334,CCOP(=O)(N=C1SCCS1)OCC
5763,0.03280705882352841,0.884,0.8511929411764716,O=C1CCCCCCCCCCCN1
5764,0.09569609756097575,1.253,1.3486960975609756,Clc1cc2ccccc2c2ccccc12
5765,0.11174926829268328,1.208,1.3197492682926832,Nc1cc2ccccc2c2ccccc12
5766,0.20254700000000025,1.185,1.3875470000000003,O=C(O)c1ccccc1-c1ccccc1
5767,0.17928769230769148,1.15,0.9707123076923084,O=NN(C1CCCCC1)C1CCCCC1
5768,0.06948146341463479,1.156,1.2254814634146347,c1ccc(-c2cc3ccccc3[nH]2)cc1
5769,0.01328769230769311,0.9390000000000001,0.9522876923076932,CCCCCCCCc1ccccc1O
5770,0.3005542857142851,1.422,1.1214457142857148,Cc1ccc(N=Nc2ccccc2)cc1
5771,0.24053538461538548,1.38,1.1394646153846144,CCOP(=O)(N=C1SCC(C)S1)OCC
5772,0.14728499999999944,1.383,1.2357150000000006,COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1
5773,0.29579254901960894,1.6,1.3042074509803911,COc1nn(CSP(=S)(OC)OC)c(=O)s1
5774,0.0807927272727269,1.5330000000000001,1.4522072727272732,O=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1
5775,0.11389767441860532,1.3459999999999999,1.4598976744186052,Nc1ccc2c(N)c3ccccc3nc2c1
5776,0.01915720930232534,1.31,1.2908427906976747,O=[N+]([O-])c1ccc(Sc2ccccc2)cc1
5777,0.1073959259259265,1.39,1.2826040740740734,COP(=S)(OC)SCSc1ccc(Cl)cc1
5778,0.03376883720930279,1.3159999999999998,1.3497688372093026,O=[N+]([O-])c1cc2ccccc2c2ccccc12
5779,0.15901000000000054,1.0859999999999999,1.2450100000000004,c1ccc(-c2ccc(-c3ccccc3)o2)cc1
5780,0.013704150943396609,1.07,1.0837041509433967,CN(C)C(=O)C(c1ccccc1)c1ccccc1
5781,0.11173142857142859,1.321,1.4327314285714285,ClCc1ccc2c3c(cccc13)-c1ccccc1-2
5782,0.2692097959183666,1.91,1.6407902040816333,Nc1ncnc2c1ncn2C1CC(O)C(CO)O1
5783,0.12171764705882304,1.197,1.075282352941177,C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)C=C)C1
5784,0.024484827586206626,1.94,1.9644848275862066,[O:0]=[S:0]1[O:0][CH2:0][CH:0]2[CH:0]([CH2:0][O:0]1)[C:0]1([Cl:0])[C:0]([Cl:0])=[C:0]([Cl:0])[C:0]2([Cl:0])[C:0]1([Cl:0])[Cl:0]
5785,0.18075800000000042,1.285,1.4657580000000003,c1ccc2c(c1)-c1cc3ccccc3cc1C1OC21
5786,0.08420983606557209,1.37,1.4542098360655722,O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(Cl)cc1
5787,0.1280741818181821,1.182,1.310074181818182,Cc1ccc2nc3c(ccc4ccccc43)c(C)c2c1
5788,0.04316363636363829,1.07,1.0268363636363618,O=C(CCC(=O)OC1CCCCC1)OC1CCCCC1
5789,0.029648979591837765,1.49,1.4603510204081622,O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
5790,0.11947307692307496,1.19,1.309473076923075,CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1
5791,0.194685294117646,1.307,1.501685294117646,Cc1ccc2[nH]c3cc4c(=O)c5cc(C)ccc5[nH]c4cc3c(=O)c2c1
5792,0.5010119047619046,1.9,2.4010119047619045,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
5793,0.03216428571428631,0.762,0.7298357142857137,CCC(C)(C)OC
5794,0.0007142857142848902,0.862,0.8612857142857151,CC[Si](Cl)(CC)CC
5795,0.0385531249999993,0.809,0.7704468750000008,CC[Si](CC)(CC)O[Si](CC)(CC)CC
5796,0.14713617021276537,1.119,0.9718638297872346,CCCSP(C)(=S)SCCC
5797,0.03667200000000059,0.7340000000000001,0.6973279999999995,CC(C)N(C)C
5798,0.02538421052631512,0.89,0.8646157894736849,CCO[SiH](OCC)OCC
5799,0.07428363636363555,0.81,0.7357163636363645,CCCCP(CCCC)CCCC
5800,0.08298999999999968,1.064,0.9810100000000004,C=CCOC(=O)C=CC(=O)OCC=C
5801,0.04793939393939406,0.8640000000000001,0.816060606060606,CCCCC(Cl)CC
5802,0.026447857142857467,1.0490000000000002,1.0225521428571427,C=CC(=O)OCC(C)O
5803,7.222222222269536e-05,0.7240000000000001,0.7239277777777774,CCCC[Si](C)(C)C
5804,0.013792307692307215,0.726,0.7397923076923072,C=C(C)C=C(C)C
5805,0.10374482758620673,1.022,0.9182551724137933,CCCCCO[N+](=O)[O-]
5806,0.00533750000000055,0.905,0.8996624999999995,CCC#CCCO
5807,0.0026485714285719997,0.884,0.881351428571428,CCCCC#CCO
5808,0.06863999999999904,0.75,0.681360000000001,CCCCCCCCC(C)CC
5809,0.0846555555555547,0.9079999999999999,0.8233444444444452,CCOCCOCCOC
5810,0.07652888888888798,0.862,0.785471111111112,CCCCCCCCCCCl
5811,0.025521739130434096,0.863,0.8885217391304341,NC1CCCC1
5812,0.07942900000000042,1.714,1.7934290000000004,Brc1cccs1
5813,0.09583052631578992,1.197,1.1011694736842101,O=Cc1ccc[nH]1
5814,0.09187684210526315,1.172,1.263876842105263,N#Cc1cccs1
5815,0.08286666666666709,0.8909999999999999,0.8081333333333328,CC=C1CCCCC1
5816,0.06834437500000079,1.136,1.2043443750000007,CC1CC(C)S(=O)(=O)C1
5817,0.01459307692307732,1.065,1.0504069230769226,Cc1cc(=O)cc(C)o1
5818,0.02566624999999967,0.9620000000000001,0.9363337500000004,COc1c(C)cccc1C
5819,0.00991624999999996,0.899,0.90891625,CCC=Cc1ccccc1
5820,0.003716315789472846,0.862,0.8582836842105271,CC(C)(C)Cc1ccccc1
5821,0.013026470588234584,0.972,0.9589735294117654,CCC(=O)Cc1ccccc1
5822,0.11050562499999939,1.143,1.0324943750000006,CNC(=O)Nc1ccccc1
5823,0.009143529411764328,1.1540000000000001,1.1448564705882358,O=C1CCC(c2ccccc2)O1
5824,0.07972727272727309,1.0490000000000002,1.1287272727272732,c1ccc(-c2cccnc2)cc1
5825,0.04272727272727339,1.0859999999999999,1.1287272727272732,c1ccc(-c2ccccn2)cc1
5826,0.01176210526315713,0.951,0.9392378947368428,CCCCC(=O)c1ccccc1
5827,0.28516941176470667,0.92,1.2051694117647067,C[Si]1(C)N[Si](C)(C)N[Si](C)(C)N1
5828,0.14132909090909074,1.6,1.4586709090909094,Cc1ncc([N+](=O)[O-])n1CC(=O)O
5829,0.06561473684210561,1.41,1.4756147368421055,O=S1c2ccccc2-c2ccccc21
5830,0.052457777777778825,1.18,1.2324577777777788,CNc1nc(NC(C)C)nc(SC)n1
5831,0.052457777777778825,1.18,1.2324577777777788,CCNc1nc(NCC)nc(SC)n1
5832,0.032943255813953076,1.268,1.235056744186047,CN(C)C(=O)Oc1cccc2sccc12
5833,0.06129463414634184,1.207,1.268294634146342,O=C(c1ccccc1)c1cccc(Cl)c1
5834,0.05399428571428566,1.5230000000000001,1.4690057142857145,O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl
5835,0.3412529411764682,0.95,1.2912529411764682,C[Si]1(C)N[Si](C)(C)N[Si](C)(C)N[Si](C)(C)N1
5836,0.052339230769230305,1.88,1.9323392307692302,OC1OCC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
5837,0.11976883720930265,1.23,1.3497688372093026,O=c1oc(-c2ccccc2)nc2ccccc12
5838,0.07199272727272654,1.91,1.9819927272727265,ClC1=C(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C2(Cl)Cl
5839,0.006291636363636055,1.103,1.096708363636364,CN(C)c1ccc(C=CC(=O)c2ccccc2)cc1
5840,0.17463999999999968,1.94,2.1146399999999996,O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
5841,0.06561081967213278,1.32,1.2543891803278673,CN(C)P(=O)(N(C)C)n1nc(-c2ccccc2)nc1N
5842,0.09006580645161089,1.185,1.275065806451611,CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
5843,0.3472296875000014,2.27,2.6172296875000014,OC1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
5844,0.19063999999999925,1.371,1.5616399999999993,O=c1c2ccccc2[nH]c2cc3c(=O)c4ccccc4[nH]c3cc12
5845,0.12013975903614305,1.167,1.287139759036143,CC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
5846,0.31556538461538386,1.117,1.4325653846153839,c1ccc(-c2oc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
5847,0.03190408163265235,1.227,1.2589040816326524,COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
5848,0.1439684210526312,0.852,0.9959684210526312,C[SiH](C)Cl
5849,0.0919799999999994,0.81,0.9019799999999994,C[Si](C)(C)O
5850,0.03904705882352999,0.711,0.67195294117647,CCC(C)(CC)CC
5851,0.08291320754716913,0.956,0.8730867924528308,CCO[Si](CCCC#N)(OCC)OCC
5852,0.09950645161290483,1.004,0.9044935483870952,C=C[Si](OCCOC)(OCCOC)OCCOC
5853,0.062225531914892995,0.919,0.856774468085107,CCO[Si](C)(CCCC#N)OCC
5854,0.1755733333333328,1.141,0.9654266666666672,CCOC(=O)C(NC(C)=O)C(=O)OCC
5855,0.04863692307692258,1.005,1.0536369230769225,C=CC(O)C(O)C=C
5856,0.12345440000000174,0.8240000000000001,0.7005455999999983,CCCCCCCCCCN(CCCCCCCCCC)CCCCCCCCCC
5857,0.0535872340425525,1.127,1.0734127659574475,CCCCC(CC)COP(=O)(O)O
5858,0.0011250000000004867,0.8190000000000001,0.8178749999999996,C=C(C=O)CCC
5859,0.09510476190476158,1.0390000000000001,0.9438952380952386,C=CC(=O)OCCCCOC(=O)C=C
5860,0.04795263157894791,0.723,0.6750473684210521,CC(C)(C)CC(C)(C)C
5861,0.048952631578948025,0.7240000000000001,0.6750473684210521,CCCCCC(C)(C)C
5862,0.07078083333333396,1.0070000000000001,0.9362191666666662,CC(=O)CCCO
5863,0.05644761904761875,0.7340000000000001,0.6775523809523814,CC(C)(C)CCC(C)(C)C
5864,0.09163333333333323,1.176,1.2676333333333332,N#CC#CC#N
5865,0.04595263157894791,0.721,0.6750473684210521,CC(C)CCCC(C)C
5866,0.054447619047618634,0.732,0.6775523809523814,CC(C)CCCCC(C)C
5867,0.0005349999999995081,1.0190000000000001,1.0195349999999996,CC1CS1
5868,0.04959199999999975,0.887,0.8374080000000003,CN1CC1
5869,0.009520999999999447,1.604,1.6135209999999995,O=S1(=O)OCCO1
5870,0.05516695652173942,1.099,1.0438330434782606,CC(=O)c1ccc[nH]1
5871,0.06685600000000003,1.524,1.457144,O=C(O)c1cnc[nH]1
5872,0.002123076923076561,0.93,0.9321230769230766,Cc1cc(C)n(C)n1
5873,0.04456000000000038,1.452,1.4965600000000003,O=S1(=O)OCCCO1
5874,0.041308888888889506,1.088,1.1293088888888896,C=Cc1ccc(Cl)cc1
5875,0.003495294117647263,0.865,0.8684952941176473,CCCc1ccccc1C
5876,0.003495294117647263,0.865,0.8684952941176473,CCCc1cccc(C)c1
5877,0.003495294117647263,0.865,0.8684952941176473,CCCc1ccc(C)cc1
5878,0.0007163157894729544,0.8590000000000001,0.8582836842105271,Cc1cccc(C(C)(C)C)c1
5879,0.016447500000000392,1.08,1.0964475000000005,N#CCCNc1ccccc1
5880,0.020693333333333896,1.074,1.094693333333334,CC=Cc1cccc(OC)c1O
5881,0.012560000000000682,0.9490000000000001,0.9615600000000007,Cc1cc2c(cc1C)CCCC2
5882,0.12083333333333401,1.314,1.434833333333334,O=C(O)C1CCC(C(=O)O)CC1
5883,0.010982857142856295,0.861,0.8500171428571437,CCCCCCc1ccccc1
5884,0.059293333333334086,1.218,1.277293333333334,O=C(O)CCCCC1CCSS1
5885,0.10473199999999938,1.2309999999999999,1.1262680000000005,CC(=O)NNC(=O)c1ccncc1
5886,0.01681173913043399,0.86,0.843188260869566,CCCCCCCc1ccccc1
5887,0.03598869565217466,1.0170000000000001,1.0529886956521748,c1c2c(cc3c1CCCC3)CCCC2
5888,0.07030285714285656,1.095,1.0246971428571434,CCOP(=O)(Cc1ccccc1)OCC
5889,0.040137391304348236,0.9840000000000001,1.0241373913043483,c1ccc(CCCc2ccccc2)cc1
5890,0.02643444444444365,0.8590000000000001,0.8325655555555564,CCCCCCCCCc1ccccc1
5891,0.3716733333333315,1.464,1.8356733333333315,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2
5892,0.1264130769230778,1.291,1.1645869230769221,CCCOP(C)(=S)Oc1ccc([N+](=O)[O-])cc1
5893,0.02230218181818122,1.5530000000000002,1.5753021818181814,CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1
5894,0.11173142857142859,1.321,1.4327314285714285,ClCc1ccc2ccc3cccc4ccc1c2c34
5895,0.01808000000000054,1.48,1.4619199999999994,N#Cc1c(Cl)nc(Cl)c(C#N)c1-c1ccccc1
5896,0.1374219999999995,1.47,1.3325780000000005,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C
5897,0.2672296774193532,1.2830000000000001,1.5502296774193534,Oc1ccc2ccccc2c1Cc1c(O)ccc2ccccc12
5898,0.01961499999999905,1.298,1.317614999999999,CCOC(=O)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
5899,0.05034529411764832,0.9490000000000001,0.8986547058823517,CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
5900,0.0117999999999997,0.965,0.9767999999999997,C#CC(C)(C)Cl
5901,0.005857142857143338,0.8646,0.8587428571428567,CO[Si](C)(C)OC
5902,0.08068750000000036,0.7709999999999999,0.8516875000000003,C=C[Si](C=C)(C=C)C=C
5903,0.20402499999999968,1.27,1.0659750000000003,CNC(=O)CSP(=O)(OC)OC
5904,0.04410500000000195,0.885,0.8408949999999981,C=CC(C)(O)CCC=C(C)CCC=C(C)CCC=C(C)C
5905,0.10094400000000048,1.022,0.9210559999999995,CC(=O)N(C)C(C)=O
5906,0.03864666666666694,0.9,0.8613533333333331,CC(C)C(=NO)C(C)C
5907,0.08695151515151545,0.87,0.7830484848484845,CCC(=O)N(CC)CC
5908,0.12899591836734636,0.9590000000000001,0.8300040816326537,CCCCN(CC)C(=O)SCCC
5909,0.09378378378378305,0.868,0.774216216216217,CCCC(=O)N(CC)CC
5910,0.05178181818181771,0.695,0.7467818181818177,C=CC(C)C=C
5911,0.015179999999999527,0.826,0.8411799999999995,CC=C(C)C=O
5912,0.04066999999999932,1.062,1.0213300000000007,CC(C)(CO)COC(=O)C(C)(C)CO
5913,0.1508565217391299,1.091,0.9401434782608701,CCOC(=O)CC(C(C)=O)C(=O)OCC
5914,0.09378378378378305,0.868,0.774216216216217,CCCN(CCC)C(C)=O
5915,0.13027142857142837,1.28,1.1497285714285717,O=NN(CCO)CCO
5916,0.1086455445544573,0.809,0.7003544554455428,CCCCCCCCN(CCCCCCCC)CCCCCCCC
5917,0.09620606060605996,0.9640000000000001,0.8677939393939401,CCOC(=O)C=CN(C)C
5918,0.007045217391303815,1.069,1.0760452173913038,CN(C)CC(=O)O
5919,0.08930666666666609,1.037,0.9476933333333338,C=CCOC(=O)CC(C)=O
5920,0.028530769230769804,0.799,0.7704692307692302,CC(C)CCC=O
5921,0.1178294117647054,1.06,0.9421705882352946,COC(=O)CCCC(=O)OC
5922,0.12797333333333283,1.3419999999999999,1.214026666666667,O=C(O)CCCCCl
5923,0.10509185185185133,1.023,1.1280918518518512,CNCCCC(=O)O
5924,0.06768275862069018,0.862,0.7943172413793098,CCCCNC(C)=O
5925,0.006074999999999164,1.248,1.2419250000000008,C=CCCCBr
5926,0.06836799999999932,0.9570000000000001,1.0253679999999994,C=CCCCCC(=O)O
5927,0.01420769230769281,0.754,0.7397923076923072,CC#CCCCC
5928,0.018200000000000327,0.983,0.9647999999999997,N#CCC=CCC#N
5929,0.01269217391304267,0.922,0.9093078260869574,CCCCCCCCC(O)CO
5930,0.02345674418604715,1.052,1.0754567441860472,O=C(O)CCCCCCCCCl
5931,0.06337826086956433,0.743,0.6796217391304357,CCCCCCCCCCC
5932,0.0686499999999991,0.77,0.7013500000000009,C=CCCCCCCCCCCCC
5933,0.05256555555555542,0.78,0.8325655555555554,C=C1CCC1
5934,0.016459999999999475,0.805,0.8214599999999995,CC1C=CCC1
5935,0.051531818181817846,1.392,1.4435318181818177,O=S1(=O)CCCO1
5936,0.03471000000000035,0.996,0.9612899999999996,CC1=CCCC1=O
5937,0.004780833333333789,0.941,0.9362191666666662,CC1CCOCO1
5938,0.006799999999999695,1.255,1.2617999999999996,Oc1ccccc1S
5939,0.15717538461538538,1.1740000000000002,1.0168246153846148,O=C(C1CC1)C1CC1
5940,0.03768695652173881,0.968,1.0056869565217388,C=Cc1cccnc1
5941,0.01287428571428606,1.135,1.122125714285714,O=Cc1ccccn1
5942,0.05641806451612852,0.82,0.8764180645161285,C1CCCNCCC1
5943,0.0016806896551727624,0.9209999999999999,0.9193193103448272,Cc1cc(C)c(C)cn1
5944,0.028976800000000358,1.095,1.0660231999999996,CC(=O)c1ccncc1
5945,0.05208500000000038,1.012,0.9599149999999996,CN(C)c1ccncc1
5946,0.0701731034482761,1.05,0.979826896551724,O=[N+]([O-])C1CCCCC1
5947,0.006023199999999562,1.06,1.0660231999999996,CC(=O)c1ccccn1
5948,0.0003193103448271284,0.919,0.9193193103448272,CCc1cccc(C)n1
5949,0.03477520000000034,1.19,1.2247752000000003,O=S=Nc1ccccc1
5950,0.011446153846153662,1.577,1.5655538461538463,O=Cc1ccc(Br)cc1
5951,0.029675333333332943,0.8809999999999999,0.9106753333333328,CC1=CC(=O)CC(C)C1
5952,0.050396470588236264,1.037,1.0873964705882362,CC1(C(=O)O)CCCCC1
5953,0.06424941176470522,1.068,1.0037505882352948,CC(=O)C1(O)CCCCC1
5954,0.046455000000000246,0.975,1.0214550000000002,CC(CO)c1ccccc1
5955,0.052063333333332795,0.909,0.8569366666666672,CCC(=O)C1CCCCC1
5956,0.01159999999999961,0.9129999999999999,0.9014000000000003,CCc1ncc(C)cc1C
5957,0.029480000000000395,1.183,1.2124800000000004,Cc1cc(O)c(Cl)cc1C
5958,0.020523750000000618,1.183,1.2035237500000007,Cc1cc(Cl)c(C)cc1Cl
5959,0.03424000000000049,1.382,1.4162400000000004,Cc1cc(O)c(Cl)cc1Cl
5960,0.14363874999999982,1.08,0.9363612500000003,Cc1nc(C)c(C)nc1C
5961,0.036916249999999984,0.872,0.90891625,C=C(C)c1cccc(C)c1
5962,0.002582105263157497,0.8029999999999999,0.8004178947368424,CC(C)=C1CCC(C)CC1
5963,0.03333235294117709,1.1,1.1333323529411772,Oc1ccc2c(c1)CCCC2
5964,0.032560000000000366,1.0759999999999998,1.1085600000000002,Cc1cc2ccccc2cn1
5965,0.01332580645161241,1.224,1.2106741935483876,COC(=O)c1ccc(Cl)cc1
5966,0.07218812500000071,1.148,1.2201881250000006,C=CCc1ccc(O)c(O)c1
5967,0.0009827777777769997,0.919,0.918017222222223,CC(C)COc1ccccc1
5968,0.007152941176471028,1.0390000000000001,1.0461529411764712,c1ccc(CCC2CO2)cc1
5969,0.03802378378378457,0.93,0.9680237837837846,CCCCNc1ccccc1
5970,0.016982777777777014,0.935,0.918017222222223,CCCCOc1ccccc1
5971,0.07166451612903235,1.28,1.3516645161290324,[O-][n+]1cccc2cccc(O)c21
5972,0.04252000000000056,0.9990000000000001,1.0415200000000007,CCc1cccc2ccccc12
5973,0.04509333333333243,0.9159999999999999,0.8709066666666675,CCCCCC1=C(C)CCC1=O
5974,0.07673411764705951,1.04,1.1167341176470595,Cc1ccn(-c2ccccc2)n1
5975,0.03628387096774133,1.18,1.1437161290322586,COC(=O)c1ccc(C#N)cc1
5976,0.04665028571428498,1.085,1.038349714285715,CNC(=O)Oc1cccc(C)c1
5977,0.04820380952380854,0.94,0.8917961904761914,CC(C)C(=O)OC1CCCCC1
5978,0.047214594594595205,1.17,1.2172145945945951,Cc1cc(N)n(-c2ccccc2)n1
5979,0.04912714285714381,1.042,1.0911271428571439,Oc1ccc(C2CCCCC2)cc1
5980,0.02271947368420979,1.0659999999999998,1.04328052631579,COc1ccc(C(C)=O)cc1OC
5981,0.1205814634146336,1.24,1.1194185365853664,O=NN1CCCCC1c1cccnc1
5982,0.08719809523809507,1.838,1.750801904761905,Clc1nc(C(Cl)(Cl)Cl)c(Cl)c(Cl)c1Cl
5983,0.0909874509803914,1.02,0.9290125490196086,CCSC(=O)N(CC)C1CCCCC1
5984,0.13882769230769276,1.1909999999999998,1.3298276923076926,Nc1cc(-c2ccccc2)ccc1O
5985,0.13942666666666703,1.285,1.424426666666667,NCC(CC(=O)O)c1ccc(Cl)cc1
5986,0.03217454545454623,0.973,1.0051745454545462,CCCCc1ccc2ccccc2c1
5987,0.11484421052631655,1.3159999999999998,1.4308442105263164,COc1cc(C=CC(=O)O)ccc1O
5988,0.08977121951219535,1.161,1.2507712195121954,Nc1ccc(C(=O)c2ccccc2)cc1
5989,0.020287692307693117,0.932,0.9522876923076932,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
5990,0.023092173913043856,1.074,1.097092173913044,Cc1ccc(C(=O)c2ccccc2)c(C)c1
5991,0.12374190476190505,1.298,1.421741904761905,Clc1ccc(-c2nc3ccccc3o2)cc1
5992,0.2295360000000004,1.5,1.7295360000000004,O=C(O)c1ccc2cc(C(=O)O)ccc2c1
5993,0.12348409090909129,1.419,1.5424840909090913,O=C1c2c(O)cccc2Cc2cccc(O)c21
5994,0.15667500000000056,1.413,1.5696750000000006,O=C(c1ccccc1)c1ccc(O)c(O)c1O
5995,0.09029642857142939,1.24,1.3302964285714294,CC1=C2C(=CC(C)(C)C2O)C(=O)C(C)(O)C12CC2
5996,0.05297617021276624,1.367,1.4199761702127662,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1
5997,0.17850500000000058,1.2229999999999999,1.4015050000000004,Cc1ccc(C(=O)c2ccccc2)c(C(=O)O)c1
5998,0.0372800000000002,1.33,1.3672800000000003,CC(=O)Nc1ccc2c(c1)Cc1cccc(O)c1-2
5999,0.12245191489361762,1.168,1.2904519148936175,c1ccc(-c2cccc(-c3ccccn3)n2)nc1
6000,0.014557551020407677,1.255,1.2404424489795922,O=C(C=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
6001,0.02334836363636361,1.636,1.6593483636363635,O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
6002,0.183111111111111,1.252,1.435111111111111,Cc1c2c(cc3ccccc13)-c1ccccc1C1OC21
6003,0.05144553846153688,1.29,1.341445538461537,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
6004,0.20902302158273534,2.345,2.5540230215827355,CC(=O)c1ccc(Oc2c(I)cc(C(=O)O)cc2I)cc1I
6005,0.05522586206896474,1.56,1.6152258620689648,COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C=COC1O2
6006,0.04896105263157935,2.98,3.0289610526315793,Brc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
6007,0.051379999999999315,1.59,1.6413799999999994,COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)C1C=COC1O2
6008,0.055578550724636244,1.163,1.2185785507246363,COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C
6009,0.10292717948717733,1.112,1.2149271794871774,CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
6010,0.21677099999999894,1.185,1.401770999999999,c1ccc(O[Si](Oc2ccccc2)(Oc2ccccc2)Oc2ccccc2)cc1
6011,0.3986020618556696,1.7,2.0986020618556696,CN(C)C1C(O)=C(C(=O)NCO)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
6012,0.013180714285714767,0.816,0.8028192857142852,CCC(C)(C)CO
6013,0.03840249999999967,0.938,0.9764024999999996,CCCC(C)(C)C(=O)O
6014,0.002846666666666331,0.9109999999999999,0.9081533333333336,CO[Si](C)(OC)OC
6015,0.1239454545454538,0.907,0.7830545454545462,CCN(CC)C(=O)N(CC)CC
6016,0.021752000000000216,1.319,1.2972479999999997,N#CC(N)=C(N)C#N
6017,0.03626666666666711,0.866,0.8297333333333329,CCC(=O)NC
6018,0.0058526315789469985,0.89,0.895852631578947,C=CC(=O)NC
6019,0.04181037037037072,1.26,1.3018103703703707,CSCC(N)C(=O)O
6020,0.0632270270270262,0.8590000000000001,0.7957729729729739,CCOC(OCC)N(C)C
6021,0.07753405405405434,1.354,1.4315340540540544,CC(=O)NC(CCC(=O)O)C(=O)O
6022,0.11713333333333331,1.77,1.8871333333333333,O=C=NS(=O)(=O)Cl
6023,0.055447619047618635,0.733,0.6775523809523814,CCC(C)(C)CCC(C)C
6024,0.02055000000000029,1.079,1.0584499999999997,CC(Cl)CCCl
6025,0.07254666666666632,0.8220000000000001,0.8945466666666664,CC=CC#N
6026,0.06863692307692248,0.985,1.0536369230769225,CCCC=CC(=O)O
6027,0.06252666666666717,0.917,0.8544733333333329,CC(=O)OCC=C(C)C
6028,0.041377999999999915,1.104,1.145378,O=C(O)CCCCCO
6029,0.10712820512820687,0.893,0.7858717948717932,CCC=CCC=CCC=CCCCCCCCC(=O)OCC
6030,0.1058117647058816,0.99,0.8841882352941184,SCCCCCCS
6031,0.09563809523809441,0.945,0.8493619047619055,SCCCCCCCCS
6032,0.07424875000000042,1.038,0.9637512499999996,O=C1CCC1
6033,0.0005150000000001542,0.772,0.7714849999999999,CCC1CC1
6034,0.0047512499999995406,0.9590000000000001,0.9637512499999996,C1=COCC1
6035,0.015516153846153347,0.8320000000000001,0.8475161538461534,CCC1OC1(C)C
6036,0.05059230769230694,1.4469999999999998,1.396407692307693,BrCC1CCCO1
6037,0.0237715384615379,0.79,0.8137715384615379,C=C1CCCCC1
6038,0.12517333333333336,1.84,1.7148266666666667,O=c1ssc(Cl)c1Cl
6039,0.0031199999999997896,1.0979999999999999,1.1011199999999997,CC(=O)c1ccco1
6040,0.07341806451612853,0.8029999999999999,0.8764180645161285,CC1(C)CCCNC1
6041,0.03191076923076974,0.9640000000000001,0.9320892307692303,CC1=CC(=O)CCC1
6042,0.16252782608695648,1.75,1.5874721739130435,O=C1NC(=O)C(Cl)=C1Cl
6043,0.03092857142857164,1.744,1.7749285714285716,Clc1ccc(Br)c(Cl)c1
6044,0.022952941176471064,0.9279999999999999,0.9050470588235289,CC(O)C1CCCCC1
6045,0.0015955555555557943,1.4,1.4015955555555557,N#Cc1c(Cl)cccc1Cl
6046,0.03984000000000032,1.146,1.1858400000000002,Cc1cc2ccccc2s1
6047,0.012582105263157506,0.813,0.8004178947368424,CC1=CCC(C(C)C)CC1
6048,0.036916249999999984,0.872,0.90891625,C=C(C)c1ccc(C)cc1
6049,0.020503157894736,0.982,0.961496842105264,CC12CCC(C1)C(C)(C)C2=O
6050,0.09292944444444529,0.992,1.0849294444444453,CC1=CC(=O)C2CC1C2(C)C
6051,0.02247333333333401,0.9790000000000001,1.001473333333334,Cc1ccc(C(C)(C)O)cc1
6052,0.09372000000000091,1.0959999999999999,1.1897200000000008,NCC1CCC(C(=O)O)CC1
6053,0.0349231249999995,1.04,1.0050768750000005,CN(C)c1ccc(C#N)cc1
6054,0.032859411764706525,1.131,1.1638594117647065,CCOc1ccc(N)c(N)c1
6055,0.09736129032258112,1.268,1.3653612903225811,Nc1ccc(CC(=O)O)cc1
6056,0.02605257142857198,1.052,1.078052571428572,Cc1cc(C)c2ccccc2n1
6057,0.04764470588235303,1.848,1.8956447058823531,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
6058,0.0684314285714287,1.652,1.7204314285714286,Fc1c(F)c(Cl)c(F)c(Cl)c1F
6059,0.055114285714286115,1.395,1.4501142857142861,NCCc1cc(O)c(O)cc1O
6060,0.048573333333334245,1.053,1.1015733333333342,CC(C)(C)c1ccc(O)c(N)c1
6061,0.07489333333333326,1.459,1.3841066666666668,O=C1C=CC(=O)N1c1ccccc1Cl
6062,0.055875789473684545,1.095,1.1508757894736845,O=Cc1cccc(-c2ccccc2)c1
6063,0.07632170212765899,1.163,1.086678297872341,Cc1ccc(N(CCCl)CCCl)cc1
6064,0.0960985365853666,1.0659999999999998,1.1620985365853664,Cc1cccc(Nc2ccccc2)c1
6065,0.10786800000000052,1.216,1.3238680000000005,Clc1ccc(Nc2ccccc2)cc1
6066,0.07360045454545494,1.181,1.254600454545455,Cc1ccc2sc3cccc(C)c3c2c1
6067,0.021325714285714614,1.18,1.2013257142857146,O=Cc1ccccc1-c1ccccc1C=O
6068,0.0756272727272731,1.155,1.2306272727272731,O=C1c2ccccc2CCc2ccccc21
6069,0.05814857142857188,1.268,1.326148571428572,Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
6070,0.1106289655172421,1.05,1.1606289655172422,S=C(NC1CCCCC1)NC1CCCCC1
6071,0.04767727272727296,1.392,1.4396772727272729,Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
6072,0.008586666666667409,1.393,1.4015866666666674,c1ccc(CNc2[nH]cnc3ncnc2-3)cc1
6073,0.10247964285714373,1.4680000000000002,1.3655203571428565,COP(=S)(OC)OC(=CCl)c1ccc(Cl)cc1Cl
6074,0.11863800000000047,1.395,1.5136380000000005,CNc1ccc(N)c2c1C(=O)c1ccccc1C2=O
6075,0.10477031250000068,0.945,1.0497703125000006,CC1COCc2cc3c(cc21)C(C)(C)C(C)C3(C)C
6076,0.2611288461538446,1.31,1.5711288461538446,CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1
6077,0.08863500000000069,1.47,1.3813649999999993,O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
6078,0.10073406250000061,1.392,1.2912659374999993,CCOP(=S)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl
6079,0.20155499999999837,1.19,1.3915549999999983,COc1ccccc1N=Nc1c(O)ccc2ccccc12
6080,0.21078256410256202,1.145,1.355782564102562,CC12Cc3nonc3CC1CCC1C2CCC2(C)C1CCC2(C)O
6081,0.0020197468354441472,1.103,1.1009802531645558,CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1
6082,0.07453142857142692,1.11,1.184531428571427,CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C
6083,0.25935666666666446,1.065,1.3243566666666644,CC(C)CCCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C
6084,0.44754288888888927,1.87,1.4224571111111108,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O
6085,0.017409090909091707,0.955,0.9724090909090917,CCCCCc1ccc(C)cc1O
6086,0.08338553191489284,1.19,1.106614468085107,CN(C)C(=O)NC1CC2CCC1(Cl)C2
6087,0.07310552631579093,1.119,1.045894473684209,CC(C)CCCCCOC(=O)CCCOc1ccc(Cl)cc1Cl
6088,0.0005161538461533333,0.847,0.8475161538461533,CC1(C)CCCO1
6089,0.019089230769230414,0.9129999999999999,0.9320892307692303,O=CC1=CCCCC1
6090,0.033079333333333794,0.973,0.9399206666666662,CC1CCCCOC1=O
6091,0.11299130434782545,0.975,0.8620086956521745,CCCCCCC#COC(=O)OCC
6092,0.0885814814814807,0.875,0.7864185185185193,C=CC(=O)OCCCCCCCC(C)C
6093,0.07109843137255023,0.9740000000000001,0.9029015686274499,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C
6094,0.06004780487804684,1.123,1.1830478048780468,CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
6095,0.08150264150943198,1.056,1.137502641509432,CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
6096,0.15643517241378957,1.34,1.1835648275862105,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O
6097,0.4581588292682979,1.24,1.6981588292682979,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC
6098,0.3797719696969668,1.78,1.4002280303030332,CN1C(=O)C2(Cc3cn(C45CC67SSC(CO)(C(=O)N6C4Nc4ccccc45)N(C)C7=O)c4ccccc34)SSC1(CO)C(=O)N2C
6099,0.5403051376146768,1.3,1.8403051376146768,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
6100,0.09370434782608661,1.347,1.2532956521739134,CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
6101,0.09724640000000118,1.087,0.9897535999999988,CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1
6102,0.13852827586206962,1.07,1.2085282758620697,CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O
6103,0.4667096774193551,1.3130000000000002,0.8462903225806451,CC(=O)OCCN(C)C
6104,0.011914545454546177,1.004,1.0159145454545462,CC(=O)CCCCCCCC(=O)O
6105,0.10249999999999959,0.87,0.9724999999999996,C#CC(C)=O
6106,0.03092857142857164,1.744,1.7749285714285716,Clc1ccc(Cl)c(Br)c1
6107,0.023483846153846688,0.871,0.8475161538461533,CCCCC1CO1
6108,0.040127142857143916,1.051,1.0911271428571439,OC1CCCCC1c1ccccc1
6109,0.0204090909090916,0.9520000000000001,0.9724090909090917,Cc1cc(O)c(C(C)(C)C)cc1C
6110,0.06380000000000052,0.922,0.8581999999999995,COC(C)(OC)OC
6111,0.11205365853658467,0.991,0.8789463414634153,CC(C)OP(C)(=O)OC(C)C
6112,0.20380571428571348,1.5119999999999998,1.7158057142857133,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
6113,0.4337849056603762,1.44,1.8737849056603761,CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O
6114,0.04732750000000063,1.079,1.1263275000000006,CC(=O)c1cc(C)ccc1O
6115,0.005866666666667242,0.8140000000000001,0.8081333333333328,CCC1=CCCCC1
6116,0.00486666666666713,0.813,0.8081333333333328,CC1=CCCCCC1
6117,0.01648222222222251,1.02,1.0035177777777775,Cc1cc[nH]n1
6118,0.08450250000000015,1.204,1.1194974999999998,NC(=O)c1ccncc1
6119,0.05454800000000137,0.8370000000000001,0.7824519999999987,CCCCCCCCCCCCCCCCCCCO
6120,0.05232944444444354,0.836,0.7836705555555564,CCCCCCCCCCCCCCCCCO
6121,0.005774374999999221,0.97,0.9642256250000008,CCCCc1cccs1
6122,0.07854285714285647,0.8420000000000001,0.7634571428571436,CCCCCCCCCS
6123,0.3299357894736843,1.686,1.3560642105263156,Nc1n[nH]c(N)n1
6124,0.12514256410256364,1.215,1.0898574358974364,CCOC(=O)C(=O)Nc1ccccc1
6125,0.03994270270270339,0.856,0.8160572972972966,CCCCCCCCCCCCCCc1ccccc1
6126,0.050765263157894314,1.175,1.1242347368421057,COC(=O)c1cccc(C(=O)OC)c1
6127,0.029539999999999123,0.851,0.8214600000000009,CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
6128,0.052396470588236266,1.035,1.0873964705882362,O=C(O)C1CCCCCC1
6129,0.0364369230769237,0.961,0.9245630769230763,CC1(O)CCCC1
6130,0.0016806896551727624,0.9209999999999999,0.9193193103448272,Cc1ccc(C)c(C)n1
6131,0.02605257142857198,1.052,1.078052571428572,Cc1ccc2cccc(C)c2n1
6132,0.6031333333333337,1.751,1.1478666666666661,C1OC1C1CO1
6133,0.10170833333333396,1.214,1.315708333333334,COc1cccc(OC)c1C(=O)O
6134,0.02236375000000068,1.306,1.2836362499999994,CC(=O)Oc1ccccc1C(=O)OC(=O)c1ccccc1OC(C)=O
6135,0.013812500000000338,0.89,0.8761874999999997,CN(C)C#N
6136,0.1084045454545447,0.955,0.8465954545454553,CC(C)CC(=O)OC(=O)CC(C)C
6137,0.014649999999999608,1.1420000000000001,1.1566499999999997,CC(=O)c1ccsc1
6138,0.11129090909090955,1.214,1.3252909090909095,OCc1c2ccccc2cc2ccccc12
6139,0.062169583333332445,1.569,1.6311695833333324,O=C1c2ccc(Br)cc2C(=O)C1c1ccccc1
6140,0.06216958333333311,1.569,1.631169583333333,O=C1c2cccc(Br)c2C(=O)C1c1ccccc1
6141,0.2173321428571423,1.097,0.8796678571428577,CCCCC(CC)(COC(N)=O)COC(N)=O
6142,0.13659090909090987,0.9620000000000001,0.8254090909090902,COC(=O)CCCCCCCCCCCC(=O)OC
6143,0.010345454545454214,1.126,1.136345454545454,ClCC=CCCl
6144,0.03752941176470559,0.94,0.9775294117647055,C=CCN=C=O
6145,0.14679407407407274,1.234,1.3807940740740727,CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1
6146,0.019393125000000566,1.315,1.3343931250000005,Cc1cccc2sc(N)nc12
6147,0.05460875000000032,1.052,1.1066087500000004,NCc1cccc(CN)c1
6148,0.23415499999999878,1.4469999999999998,1.6811549999999986,Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
6149,0.17548146341463444,1.05,1.2254814634146345,C=Cn1c2ccccc2c2ccccc21
6150,0.07578558139534941,1.129,1.2047855813953494,Nc1cccc(OCc2ccccc2)c1
6151,0.07896303030302998,0.9390000000000001,1.01796303030303,OCCC1CCCCN1
6152,0.07724299999999973,0.958,1.0352429999999997,C=Cc1ccco1
6153,0.015105833333332819,0.848,0.8631058333333328,CC1=CCCC=C1
6154,0.03405242424242494,1.41,1.375947575757575,CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O
6155,0.09591419354838737,1.08,1.1759141935483874,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
6156,0.2212894736842086,1.344,1.5652894736842087,CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1
6157,0.35768526315789484,1.696,2.053685263157895,O=S(=O)(O)C(F)(F)F
6158,0.041574166666666246,1.335,1.2934258333333337,O=[N+]([O-])c1ccccc1F
6159,0.0917111111111103,0.875,0.7832888888888897,CCCP(=O)(CCC)CCC
6160,0.07625840000000017,1.2409999999999999,1.1647415999999997,CCOP(=S)(CC)Oc1ccc(Cl)cc1
6161,0.06947999999999976,1.3730000000000002,1.3035200000000005,CCOP(=O)(Cl)Cl
6162,0.13201481481481459,1.4580000000000002,1.3259851851851856,CCOP(=S)(Cl)Cl
6163,0.06953684210526268,1.296,1.2264631578947374,O=C(CNC(=O)c1ccccc1)NO
6164,0.04959090909090835,1.022,0.9724090909090917,O=C1CCCCC1C1=CCCCC1
6165,0.07481176470588191,1.385,1.310188235294118,CC(=O)N(O)c1ccc(Cl)cc1
6166,0.023152941176471264,1.023,1.0461529411764712,CC(=Cc1ccccc1)CO
6167,0.018548235294117088,1.068,1.049451764705883,COc1ccccc1C=CC=O
6168,0.03781142857143016,1.061,1.0231885714285698,CC(C)C(CCN(C)C)(C(N)=O)c1cccc2ccccc12
6169,0.34525918367346864,1.301,1.6462591836734686,CCNNC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2C(O)C1CO)OCO3
6170,0.031473225806449845,1.161,1.1924732258064499,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1
6171,0.01032125000000006,1.358,1.34767875,CP(=O)(O)F
6172,0.06952842105263168,1.263,1.3325284210526316,Fc1cccc(F)n1
6173,0.001600000000000379,0.9359999999999999,0.9343999999999996,C=CC=COC(C)=O
6174,0.033892857142857724,0.935,0.9011071428571423,CC=CC=CC(=O)OC
6175,0.00533375000000047,0.9309999999999999,0.9363337500000004,CCc1ccc(OC)cc1
6176,0.049862499999999255,0.9259999999999999,0.8761375000000007,CC=CC=CCOC(C)=O
6177,0.029855999999999883,1.028,1.057856,CCCCNC(N)=S
6178,0.13940757575757434,1.06,1.1994075757575744,CCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1
6179,0.04726222222222165,1.012,1.0592622222222217,C=Cc1ccc(N)cc1
6180,0.11218344827586235,1.046,1.1581834482758624,c1ccc(CC(c2ccccc2)c2ccccc2)cc1
6181,0.01612142857142862,1.47,1.4861214285714286,O=C(CC(=O)C(F)(F)F)C(F)(F)F
6182,0.1038799999999993,0.965,0.8611200000000007,CCOC(=O)C(C(C)=O)C(C)C
6183,0.20687888888888972,2.1919999999999997,1.98512111111111,OCC(CBr)(CBr)CBr
6184,0.004074074074073675,1.089,1.0849259259259263,COc1cccc(C#N)c1
6185,0.035967272727272626,1.368,1.3320327272727275,O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
6186,0.04976631578947455,0.9129999999999999,0.9627663157894745,C[Si](C)(C)Oc1ccccc1
6187,0.05613739130434836,0.968,1.0241373913043483,CCC(c1ccccc1)c1ccccc1
6188,0.038036129032258614,0.9390000000000001,0.9770361290322587,CCCCCCC(c1ccccc1)c1ccccc1
6189,0.04673309090909017,1.03,0.9832669090909099,CC(=O)OC1CCC(N2CCCCC2)CC1
6190,0.044719999999999205,1.01,0.9652800000000008,CC(C)C(=O)OC1CCC(N2CCCCC2)CC1
6191,0.04210268656716465,1.0,0.9578973134328354,CCCCC(=O)OC1CCC(N2CCCCC2)CC1
6192,0.01529522388059501,1.1,1.115295223880595,O=C(OC1CCC(N2CCCCC2)CC1)c1ccccc1
6193,0.019666666666668275,1.22,1.2003333333333317,O=C(OC1CCC(N2CCCCC2)CC1)c1ccc([N+](=O)[O-])cc1
6194,0.046771612903225845,1.564,1.610771612903226,Brc1cncc2ccccc12
6195,0.10587999999999942,0.9670000000000001,0.8611200000000007,CCCC(C(C)=O)C(=O)OCC
6196,0.11040454545454481,0.9570000000000001,0.8465954545454553,CCCCC(C(C)=O)C(=O)OCC
6197,0.0985266666666671,0.953,0.8544733333333329,CCC(C(C)=O)C(C)=O
6198,0.14614692307692323,1.15,1.2961469230769231,Fc1ccc(N=C=S)cc1
6199,0.19763818181818116,1.69,1.887638181818181,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
6200,0.0349133333333328,0.9590000000000001,0.9240866666666673,FCCCCCCCl
6201,0.03491739130434812,0.945,0.9100826086956518,CCc1ccc[nH]1
6202,0.008081818181818634,0.828,0.8199181818181813,CSC(C)C
6203,0.007759999999999434,0.9840000000000001,0.9917599999999995,CCCc1cccs1
6204,0.04820380952380854,0.94,0.8917961904761914,CCCC(=O)OC1CCCCC1
6205,0.08057538461538338,1.198,1.2785753846153833,CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1
6206,0.10516108108108302,1.112,1.006838918918917,O=C(CN1CC1)NCCCCCCCCNC(=O)CN1CC1
6207,0.03994486486486293,0.941,0.9809448648648629,CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O
6208,0.08607000000000076,1.05,1.1360700000000008,CC(C)Cc1ccc(CC(=O)O)cc1
6209,0.02255675675675728,1.101,1.1235567567567573,CCOc1cccc2cccnc12
6210,0.011319999999999775,0.98,0.9913199999999998,Cc1cc(C)ncn1
6211,0.06555555555555603,1.5519999999999998,1.6175555555555559,ClC(Cl)[Si](Cl)(Cl)Cl
6212,0.06270833333333359,1.47,1.5327083333333336,ClC[Si](Cl)(Cl)Cl
6213,0.031942857142857495,1.382,1.4139428571428574,C[Si](Cl)(Cl)C(Cl)Cl
6214,0.06505600000000045,1.2429999999999999,1.3080560000000003,C[Si](Cl)(Cl)CCl
6215,0.13986149999999942,1.1640000000000001,1.0241385000000007,CCOC(=O)C1(C(=O)OCC)CC1
6216,0.046467826086955544,0.88,0.8335321739130445,CCCCC(CC)COCCO
6217,0.03988666666666729,0.935,0.9748866666666673,CC1CCCc2ccccc21
6218,0.09215675675675594,0.78,0.6878432432432441,CCCCCCCCCCCCCCCC(C)C
6219,0.08279499999999929,0.8740000000000001,0.7912050000000008,CCOC(=O)CCC(C)CC
6220,0.12984400000000051,1.194,1.0641559999999994,ClCCCCCCCCC(Cl)(Cl)Cl
6221,0.007182127659573823,1.137,1.1298178723404262,CNC(=O)Oc1cccc2c1OC(C)(C)C2
6222,0.024473333333334124,0.977,1.001473333333334,CCC(C)(O)c1ccccc1
6223,0.19992457142856956,1.21,1.4099245714285695,CC1(C)CC2(CC(C)(C)c3ccc(O)cc32)c2cc(O)ccc21
6224,0.021739230769231344,0.903,0.8812607692307687,CCOCC(C)O
6225,0.02233999999999936,0.8390000000000001,0.8613399999999994,CC=CC(C)O
6226,0.014373529411765174,0.8440000000000001,0.8296264705882349,CC(C)=CCCC(C)O
6227,0.03677214285714325,0.95,0.9132278571428567,SC1CCCCC1
6228,0.029216129032257454,1.102,1.0727838709677426,CCOC(=O)c1ccncc1
6229,0.03942222222222269,1.228,1.2674222222222227,Cc1cc(Cl)ccc1O
6230,0.03424000000000027,1.382,1.4162400000000002,Cc1cc(Cl)cc(Cl)c1O
6231,0.07139999999999969,1.2,1.1286000000000003,COC(=O)c1ccc(C=O)cc1
6232,0.037299999999999556,0.764,0.8012999999999996,C#CC(C)=CC
6233,0.13196666666666745,1.42,1.5519666666666674,Cc1ccc(S(=O)(=O)NN)cc1
6234,0.08197565217391367,1.084,1.1659756521739137,Cc1ccc2ccc3ccc(C)cc3c2c1
6235,0.018820000000000503,0.86,0.8411799999999995,CCC=CC=O
6236,0.019339999999999358,0.8420000000000001,0.8613399999999994,CCC=CCO
6237,0.019339999999999358,0.8420000000000001,0.8613399999999994,CCC=CCO
6238,0.0886369230769225,0.965,1.0536369230769225,CCC=CCC(=O)O
6239,0.0806369230769225,0.973,1.0536369230769225,C=CCCCC(=O)O
6240,0.052445454545454906,1.0290000000000001,1.081445454545455,Cc1ccc(Oc2ccc(C)cc2)cc1
6241,0.10428967741935558,1.294,1.1897103225806445,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
6242,0.003982777777777002,0.922,0.918017222222223,CCOc1ccc(CC)cc1
6243,0.02113600000000071,1.3359999999999999,1.3571360000000006,CCc1ccc(Br)cc1
6244,0.028916249999999977,0.88,0.90891625,C=CCc1ccccc1C
6245,0.14489391304347765,1.265,1.1201060869565223,COC(=O)CC(O)(CC(=O)OC)C(=O)OC
6246,0.010780000000000456,0.912,0.9012199999999996,COC(C)CO
6247,0.04078000000000048,0.9420000000000001,0.9012199999999996,COCCCO
6248,0.007748799999998557,0.893,0.9007487999999986,CC1CN(C2CCCCCCCCCCC2)CC(C)O1
6249,0.05236705882352899,1.183,1.130632941176471,CN(C)NC(=O)CCC(=O)O
6250,0.004414285714285704,1.7,1.6955857142857143,FC(F)(F)C(Cl)(Cl)C(F)(F)Cl
6251,0.09565000000000201,0.797,0.701349999999998,C=CCCCCCCCCCCCCCCCCCCCC
6252,0.06355636363636408,1.2,1.1364436363636359,O=S1CCCC1
6253,0.013439999999999452,1.068,1.0814399999999995,Cc1cccnc1N
6254,0.033079444444443995,1.122,1.0889205555555561,CCOC(=O)C(=O)c1ccccc1
6255,0.11482941176470529,1.057,0.9421705882352946,COC(=O)CC(C)C(=O)OC
6256,0.12647333333333388,1.3219999999999998,1.4484733333333337,Nc1ccc2ccc3cccc4ccc1c2c34
6257,0.04208666666666683,1.07,1.0279133333333332,CN(C)C(N)=NC#N
6258,0.13661874999999934,1.15,1.0133812500000006,CCOC(=O)OC(=O)OCC
6259,0.1326423529411762,1.371,1.5036423529411762,O=C(O)C=CCl
6260,0.00772212765957514,1.161,1.1687221276595752,CCNc1nc(NC(C)C)nc(OC)n1
6261,0.002516153846153335,0.845,0.8475161538461533,CCC=C(C)CO
6262,0.028052571428571982,1.05,1.078052571428572,CCc1ccc2ccccc2n1
6263,0.07133241379310373,1.13,1.2013324137931036,[O-][n+]1cccc2ccccc21
6264,0.23556827586206763,1.433,1.6685682758620677,NC(=S)Nc1ccc(-c2ccc(NC(N)=S)cc2)cc1
6265,0.09653999999999929,0.785,0.8815399999999993,CCNNCC
6266,0.1490400000000005,1.102,0.9529599999999996,COCCOC(N)=O
6267,0.0259692307692313,0.904,0.8780307692307687,C=CCC(=O)OCC
6268,0.0750818181818187,1.0590000000000002,0.9839181818181815,CSCSC
6269,0.10418461538461465,0.972,0.8678153846153853,CCOC(=O)C(C#N)(CC)CC
6270,0.1114045454545447,0.958,0.8465954545454553,CCOC(=O)C(CC)(CC)C(C)=O
6271,0.09469999999999934,0.991,0.8963000000000007,CCOC(=O)C(C)(C)C(=O)OCC
6272,0.08325000000000049,1.547,1.6302500000000004,O=S(=O)(Cl)CCCl
6273,0.03557870967741872,1.27,1.2344212903225813,Cn1c(N)nc2ccccc21
6274,0.034175714285715086,1.5,1.465824285714285,O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
6275,0.09127111111111053,1.061,0.9697288888888894,C=CCOP(=O)(OCC=C)OCC=C
6276,0.12086923076922995,0.907,0.7861307692307701,CN(C)[Si](N(C)C)(N(C)C)N(C)C
6277,0.0038200000000002676,0.845,0.8411799999999997,C=CC(=O)CC
6278,0.06274270270270255,1.2770000000000001,1.2142572972972976,Cc1ccc(N2C(=O)C=CC2=O)cc1
6279,0.07489333333333326,1.459,1.3841066666666668,O=C1C=CC(=O)N1c1ccc(Cl)cc1
6280,0.10056516129032156,1.16,1.0594348387096784,CN(C)C1CSSC1
6281,0.09477733333333394,1.204,1.298777333333334,Cl[SiH](Cl)c1ccccc1
6282,0.01541666666666719,0.75,0.7345833333333328,COC(C)(C)C
6283,0.03217454545454623,0.973,1.0051745454545462,CCCCc1cccc2ccccc12
6284,0.06582620689655161,1.494,1.4281737931034484,Nc1cc(Cl)ccc1[N+](=O)[O-]
6285,0.043979090909088914,1.58,1.623979090909089,CNP1(NC)=NP(NC)(NC)=NP(NC)(NC)=N1
6286,0.035061538461538255,1.511,1.4759384615384616,ClC=C(Cl)C(Cl)=CCl
6287,0.0005150000000004873,0.772,0.7714849999999995,CC1(C)CCCC1
6288,0.08392941176470614,0.862,0.7780705882352938,CCCCCCCS
6289,0.042856216216216714,0.99,1.0328562162162167,CC1=Nc2ccccc2C1(C)C
6290,0.00848499999999952,0.763,0.7714849999999995,CCC1CCCC1
6291,0.010604137931034652,1.0,1.0106041379310347,CSC(C)(C)C=NO
6292,0.12315789473684147,1.04,0.9168421052631586,CNC(=O)ON=CC(C)(C)OC
6293,0.12955380952380868,1.21,1.0804461904761913,CNC(=O)ON=CC(C)(C)S(C)=O
6294,0.017639999999999212,1.23,1.2123600000000008,CNC(=O)ON=CC(C)(C)S(C)(=O)=O
6295,0.047093333333332765,1.215,1.1679066666666673,BrCCC1CCCCC1
6296,0.0833333333333337,1.416,1.4993333333333336,FC(F)(Cl)CCl
6297,0.04806828571428445,1.168,1.2160682857142844,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
6298,0.08182,1.148,1.22982,C=C(Cl)C(=C)Cl
6299,0.04780624999999894,0.833,0.785193750000001,CCCCCCCCCCCCCC(C)O
6300,0.025143888888889188,0.821,0.7958561111111108,CC(C)CCCCCO
6301,0.08805384615384648,1.043,0.9549461538461534,N#CCCOCCC#N
6302,0.007891666666667296,0.8590000000000001,0.8511083333333328,C=COCCOC
6303,0.015762105263157133,0.955,0.9392378947368428,CC(=O)c1c(C)cc(C)cc1C
6304,0.0019333333333340086,1.0290000000000001,1.0309333333333341,Cc1cc(C)c(Cl)c(C)c1
6305,0.031009206349204232,1.122,1.1530092063492043,CN(C)CCC=C1c2ccccc2COc2ccccc21
6306,0.012349090909091531,1.214,1.2263490909090915,CC1(c2ccc(Cl)cc2)CO1
6307,0.024936521739129636,0.935,0.9100634782608704,CCCCCCC(=O)c1ccccc1
6308,0.2242321739130435,1.44,1.2157678260869564,Cn1ccnc1[N+](=O)[O-]
6309,0.23158086956521862,1.61,1.3784191304347815,O=C1CN(N=CC=Cc2ccc([N+](=O)[O-])o2)C(=O)N1
6310,0.002866666666667128,0.8109999999999999,0.8081333333333328,CC1=C(C)CCCC1
6311,0.042564285714284944,1.05,1.007435714285715,CCCC(Cl)CCl
6312,0.029022799999999127,0.9279999999999999,0.8989772000000008,CCCCCCCC(=O)c1ccccc1
6313,0.11807189189189016,1.17,1.28807189189189,CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1
6314,0.013484999999999525,0.758,0.7714849999999995,CC1CCCC(C)C1C
6315,0.01651500000000039,0.7879999999999999,0.7714849999999995,CCC1CCCCC1
6316,0.020514999999999617,0.792,0.7714850000000004,CCCCC1CCCCC1
6317,0.018514999999999615,0.79,0.7714850000000004,CC(C)CC1CCCCC1
6318,0.20776363636363482,1.185,1.3927636363636349,Cc1ccc2ccc3c(ccc4c5cccc(C)c5ccc43)c2c1
6319,0.018148333333333766,0.955,0.9368516666666662,SC1CCCC1
6320,0.030323076923077563,0.8320000000000001,0.8016769230769225,CCC(C)(C)S
6321,0.019378947368420718,1.081,1.1003789473684207,CC(Cl)=CC=O
6322,0.08968647058823564,1.288,1.3776864705882357,COC(=O)c1ccc(C(=O)O)cc1
6323,0.13544444444444437,1.092,0.9565555555555557,C=CC(=O)OCCOCCOCCOC(=O)C=C
6324,0.016886666666667383,0.958,0.9748866666666673,Cc1ccc2c(c1)CCCC2
6325,0.09474631578947457,1.0270000000000001,1.1217463157894747,CC1(C)C2CC3OC3(C)C1C2
6326,0.027455000000000118,0.9940000000000001,1.0214550000000002,CCc1ccc(C)cc1O
6327,0.014724324324324911,1.044,1.058724324324325,CCCC(=O)c1ccc(N)cc1
6328,0.15846250000000062,1.13,1.2884625000000005,Oc1ccc(N=Nc2ccccc2)cc1
6329,0.23723333333333363,2.71,2.4727666666666663,N#Cc1cc(I)c(O)c(I)c1
6330,0.10080761904761837,1.22,1.1191923809523816,CCC(OC(N)=O)c1ccccc1Cl
6331,0.17136249999999986,1.304,1.4753625,FC(F)OC(F)F
6332,0.0562114285714288,1.088,1.1442114285714289,COc1ccccc1Oc1ccccc1
6333,0.2792439999999978,1.43,1.7092439999999978,CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O
6334,0.13617310344827593,1.1159999999999999,0.979826896551724,CC(=O)N1CCOCC1
6335,0.10353799999999969,1.55,1.4464620000000004,O=c1c(Cl)c(Cl)cnn1-c1ccccc1
6336,0.020705500000000487,1.42,1.4407055000000004,Nc1cnn(-c2ccccc2)c(=O)c1Cl
6337,0.08875764705882405,1.182,1.270757647058824,COC(C(=O)O)c1ccccc1
6338,0.026556000000001356,1.28,1.2534439999999987,CN(C)c1ccc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
6339,0.02508923076923031,0.907,0.9320892307692303,CCc1ccc(C)o1
6340,0.33308571428571443,1.6740000000000002,2.0070857142857146,O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
6341,0.06606000000000023,0.9540000000000001,0.8879399999999998,CN(C)CCOCCO
6342,0.14080538461538472,1.1640000000000001,1.3048053846153849,Cc1cc2c3ccccc3ccc2c2ccccc12
6343,0.004333750000000358,0.932,0.9363337500000004,COc1cc(C)ccc1C
6344,0.02255459459459419,1.338,1.3154454054054059,O=CN(O)c1ccc2ccccc2c1
6345,0.03675124999999979,0.927,0.9637512499999998,C1=CCOC1
6346,0.0039455555555558686,1.057,1.053054444444444,C1=CCSC1
6347,0.05996789473684272,1.173,1.2329678947368428,OCC1COC(c2ccccc2)O1
6348,0.13284916666666713,1.199,1.3318491666666672,CCN(CC)S(=O)(=O)c1ccc(N)cc1
6349,0.36877656250000546,1.004,1.3727765625000055,Cc1c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
6350,0.002797241379310922,1.17,1.1727972413793109,Cc1cccc(C(=O)Cl)c1
6351,0.07611428571428602,1.077,1.000885714285714,CC(C)O[N+](=O)[O-]
6352,0.046138064516129784,1.037,1.0831380645161297,C=C(C)c1ccc(Cl)cc1
6353,0.06133245283018818,1.127,1.0656675471698118,CCCCOC(=O)COc1ccc(Cl)cc1C
6354,0.06545500000000115,1.238,1.1725449999999988,CC(C)COC(=O)COc1ccc(Cl)cc1Cl
6355,0.08909200000000084,1.35,1.2609079999999993,CC(C)OP(=S)(CCl)Sc1ccc(Cl)cc1
6356,0.060000000000000275,1.95,1.8899999999999997,ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl
6357,0.09499049180327979,1.2,1.1050095081967202,CCOP(=S)(OCC)Oc1ccc(SC)c(C)c1
6358,0.12588235294117633,1.25,1.3758823529411763,CC(F)(Cl)Cl
6359,0.0025599999999994516,1.05,1.0474400000000006,CC[Si](Cl)(Cl)CC
6360,0.014684615384615851,1.0859999999999999,1.1006846153846157,C[Si](C)(Cl)CCl
6361,0.09123999999999954,0.8740000000000001,0.9652399999999997,C=C[Si](C)(C)Cl
6362,0.02605257142857198,1.052,1.078052571428572,Cc1cc2ccccc2nc1C
6363,0.032560000000000366,1.0759999999999998,1.1085600000000002,Cc1nccc2ccccc12
6364,0.048589999999999245,1.05,1.0014100000000008,C1CN(CCN2CCOCC2)CCO1
6365,0.18199588235293995,1.162,1.3439958823529399,COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
6366,0.1875857142857138,1.944,1.7564142857142861,COC(=O)C(Br)CBr
6367,0.09096363636363569,0.8740000000000001,0.7830363636363644,CCCCCCCCC(=O)OC
6368,0.09953076923076842,0.87,0.7704692307692316,CCCCCCCCCCC(=O)OC
6369,0.12865217391304284,1.008,0.8793478260869572,COC(=O)CCCCCCC(=O)OC
6370,0.12647333333333388,1.3219999999999998,1.4484733333333337,Nc1cc2ccc3cccc4ccc(c1)c2c34
6371,0.08374693877550898,1.528,1.611746938775509,O=[N+]([O-])c1ccc2ccc3ccc(O)c4ccc1c2c34
6372,0.06354117647058755,0.9,0.8364588235294125,CC=C(C)C(=O)OC(C)C
6373,0.13751837837837777,1.304,1.1664816216216223,O=C(CF)NC(=O)Nc1ccccc1
6374,0.03471999999999975,0.9129999999999999,0.9477199999999997,COCC#N
6375,0.1226700000000005,1.084,0.9613299999999996,Cc1nccn1C
6376,0.4394007476635535,1.329,1.7684007476635535,CN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O
6377,0.027473333333334016,0.9740000000000001,1.001473333333334,Cc1cc(C(C)C)ccc1O
6378,0.20484390243902406,1.328,1.123156097560976,COP(=S)(OC)SCOC(C)=O
6379,0.04670000000000052,0.835,0.7882999999999994,CCCCCSC
6380,0.07374378378378399,1.5719999999999998,1.6457437837837838,Nc1nc2ccc(OC(F)(F)F)cc2s1
6381,0.05342400000000014,1.02,1.0734240000000002,C=CCc1ccccc1O
6382,0.10102583333333293,1.643,1.744025833333333,Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2
6383,0.03697200000000023,0.9470000000000001,0.9839720000000003,C=CCOc1ccccc1
6384,0.5765749253731336,3.5039999999999996,2.927425074626866,Ic1nc(I)c(I)[nH]1
6385,0.11329565217391335,1.01,0.8967043478260867,CC(C)OC(N)=O
6386,0.019244705882353275,1.359,1.3782447058823533,COc1ccc2nc(N)sc2c1
6387,0.023192258064516302,1.6440000000000001,1.6671922580645164,Nc1nc2cc(Cl)c(O)cc2o1
6388,0.02374222222222211,1.19,1.1662577777777778,CC(C)=NNC(N)=S
6389,0.01505777777777717,0.902,0.9170577777777772,CN(C)CCNN
6390,0.10073406250000039,1.392,1.2912659374999995,CCOP(=S)(OCC)OC(=CCl)c1cc(Cl)ccc1Cl
6391,0.0553077777777774,0.826,0.8813077777777774,CC1OC1C
6392,0.09777826086956565,1.456,1.5537782608695656,Nc1ccc2c(c1N)C(=O)c1ccccc1C2=O
6393,0.6882377777777782,2.25,1.5617622222222218,N=C(N)S(=O)O
6394,0.0014952941176472612,0.867,0.8684952941176473,CCc1cc(C)ccc1C
6395,0.1585222222222218,1.085,1.2435222222222218,O=C(O)C1CC1
6396,0.009484999999999522,0.762,0.7714849999999995,CC1CCC(C)C1
6397,0.016459999999999475,0.805,0.8214599999999995,CC1CC=CC1
6398,0.05128153846153938,0.975,1.0262815384615394,CO[Si](CCCNCCN)(OC)OC
6399,0.01397999999999966,1.7369999999999999,1.7230200000000002,O=Cc1cc(Br)ccc1O
6400,0.2946845901639341,1.837,2.131684590163934,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
6401,0.12416580645161224,1.7280000000000002,1.8521658064516124,Fc1c(F)c(F)c(CBr)c(F)c1F
6402,0.19139411764705927,1.736,1.9273941176470593,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
6403,0.08374693877550898,1.528,1.611746938775509,O=[N+]([O-])c1ccc2ccc3c(O)ccc4ccc1c2c43
6404,0.1486896551724135,1.7369999999999999,1.5883103448275864,O=C(C(Cl)Cl)C(Cl)(Cl)Cl
6405,0.031230000000000535,1.2,1.2312300000000005,O=C(C=NO)Nc1ccccc1
6406,0.06169023255814032,1.46,1.3983097674418596,CCCCOC(=O)C1C(C(=O)OCCCC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
6407,0.09619741935483916,1.71,1.6138025806451608,COC(=O)C1C(C(=O)OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
6408,0.04277999999999893,1.393,1.435779999999999,O=C(C=Cc1ccc(Br)cc1)c1ccccc1
6409,0.020254857142856686,1.153,1.1327451428571433,CN(C)C(=O)c1ccccc1O
6410,0.024709999999999566,1.4040000000000001,1.3792900000000006,Cc1cnc(Cl)nc1Cl
6411,0.04899941176470646,0.91,0.9589994117647065,CN(C)C=Nc1ccccc1
6412,0.03887818181818181,1.439,1.4778781818181819,O=c1ccc2ccc3c(=O)ccc4ccc1c2c43
6413,0.06362789473684116,0.945,0.8813721052631588,CC(C)=CC1CC(C)=CCO1
6414,0.04855249999999933,1.145,1.0964475000000007,Cc1ccc2nc(C)[nH]c2c1
6415,0.024472499999999675,1.004,1.0284724999999997,CCc1ccsc1
6416,0.0037599999999995415,0.988,0.9917599999999995,Cc1cc(C)c(C)s1
6417,0.007148333333333867,0.9440000000000001,0.9368516666666662,CC1CCCS1
6418,0.035514999999998964,0.807,0.7714850000000011,CCCCCCCCC1CCCCC1
6419,0.04051499999999908,0.812,0.771485000000001,CCCCCCCCCCC1CCCCC1
6420,0.04451499999999897,0.816,0.771485000000001,CCCCCCCCCCCCC1CCCCC1
6421,0.048515000000000974,0.82,0.771484999999999,CCCCCCCCCCCCCCC1CCCCC1
6422,0.04251499999999908,0.8140000000000001,0.771485000000001,CCCCCCCCCCC1CCCC1
6423,0.013484999999999525,0.758,0.7714849999999995,CC1CC(C)CC(C)C1
6424,0.06769032258064467,1.238,1.1703096774193553,CC(=O)N(O)c1ccccc1
6425,0.0168078947368413,1.037,1.0201921052631586,C=CCOC(=O)Cc1ccccc1
6426,0.03476162162162111,1.28,1.245238378378379,COc1ccc2c(c1)nc(N)n2C
6427,0.11358999999999964,1.72,1.8335899999999996,FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
6428,0.024240000000000483,1.392,1.4162400000000004,OCc1ccc(Cl)c(Cl)c1
6429,0.008712307692306798,0.961,0.9522876923076932,CCCCCCCCc1ccc(O)cc1
6430,0.14486126126126253,0.9279999999999999,0.7831387387387374,CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC
6431,0.10726666666666829,0.899,0.7917333333333317,CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC
6432,0.1318399999999993,0.995,0.8631600000000007,CCCCO[PH](=O)OCCCC
6433,0.011785882352940424,1.6,1.6117858823529405,O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
6434,0.07052000000000047,0.971,1.0415200000000004,CCc1ccccc1-c1ccccc1
6435,0.14002105263157927,1.271,1.4110210526315792,CC(F)(F)C(F)(F)F
6436,0.1942982857142863,1.9909999999999999,1.7967017142857136,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
6437,0.4329630188679259,2.25,1.8170369811320741,Nc1[nH]c(=O)nc2c1ncn2C1OC(CO)C(O)C1O
6438,0.16766666666666685,1.653,1.4853333333333332,O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
6439,0.03215999999999952,1.129,1.1611599999999995,CCCC(=O)C(=O)O
6440,0.09091777777777854,1.095,1.1859177777777785,O=C(O)CCCc1ccccc1
6441,0.012011489361702266,1.446,1.4339885106382977,O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
6442,0.03780232558139618,1.022,1.0598023255813962,c1ccc(NC2CCCCC2)cc1
6443,0.025345454545454782,0.958,0.9833454545454547,CCCc1ccccc1N
6444,0.04029214285714344,1.03,1.0702921428571435,C=CSc1ccccc1
6445,0.00814344827586222,0.987,0.9951434482758622,CC(C#N)c1ccccc1
6446,0.7555882352941168,1.526,2.281588235294117,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O
6447,0.7517611111111102,1.4809999999999999,2.23276111111111,CC(c1ccccc1)C1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
6448,0.6847789285714272,1.526,2.210778928571427,CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
6449,0.013439999999999452,1.068,1.0814399999999995,Cc1cccc(N)n1
6450,0.03645384615384639,1.618,1.5815461538461537,COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
6451,0.03454904761904831,0.91,0.9445490476190483,CCO[Si](C)(C)c1ccccc1
6452,0.016346666666666176,0.772,0.7883466666666662,CCO[Si](C)(C)C
6453,0.052134358974359696,0.99,1.0421343589743597,C[Si](C)(CCl)c1ccccc1
6454,0.03216714285714262,1.54,1.5721671428571427,N#Cc1c(F)c(F)c(C#N)c(F)c1F
6455,0.0002868085106388918,1.4509999999999998,1.450713191489361,O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1
6456,0.003993600000000708,1.5330000000000001,1.5290063999999994,O=[N+]([O-])c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1
6457,0.0372800000000002,1.33,1.3672800000000003,CC(=O)Nc1cc2c(cc1O)-c1ccccc1C2
6458,0.03455555555555523,0.922,0.9565555555555553,C=CCOC=O
6459,0.0014849999999995145,0.77,0.7714849999999995,CC1CC(C)CC(C)C1
6460,0.05060849999999917,0.899,0.8483915000000009,CC1CC(C=O)CC(C)(C)C1
6461,0.11535333333333297,1.023,0.9076466666666669,COC(OC)(OC)OC
6462,0.01816869565217405,1.246,1.264168695652174,O=C(SC(=O)c1ccccc1)c1ccccc1
6463,0.2598160000000005,1.486,1.2261839999999995,CCOC(=S)SSSSC(=S)OCC
6464,0.08519999999999928,0.935,0.8498000000000008,C=CC(=O)NCOCCCC
6465,0.04372500000000057,0.77,0.7262749999999994,CCCCOC(C)C
6466,0.09734960000000048,1.558,1.4606503999999996,COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl
6467,0.1472896774193555,1.337,1.1897103225806445,CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
6468,0.05623829787233947,0.961,0.9047617021276605,CCOc1cccc(N(CC)CC)c1
6469,0.01875699999999947,1.054,1.0352430000000006,C=CCOC(=O)C=Cc1ccccc1
6470,0.04544640000000033,1.2890000000000001,1.3344464000000005,Cc1nc(NCc2ccccc2)c2cc[nH]c2n1
6471,0.11122763636363797,1.85,1.7387723636363621,CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
6472,0.07466666666666688,2.483,2.557666666666667,FC(Br)Br
6473,0.027344615384614968,0.871,0.898344615384615,C1=CC=CCCC=C1
6474,0.023345454545454336,1.113,1.1363454545454543,C=C(CCl)CCl
6475,0.05700740740740673,1.253,1.1959925925925932,CC(Cl)(CCl)CCl
6476,0.0453680000000003,1.185,1.2303680000000004,O=C(Cl)C(c1ccccc1)c1ccccc1
6477,0.09373999999999938,0.915,0.8212600000000007,N#CCCCCCCCCC#N
6478,0.00797391304347872,0.87,0.8620260869565213,CC(C)CN=C=O
6479,0.06185714285714328,1.046,1.1078571428571433,C=CC[Si](C)(Cl)Cl
6480,0.09719310344827559,1.365,1.2678068965517244,O=CC=Cc1ccc([N+](=O)[O-])o1
6481,0.034160000000000634,1.064,1.0298399999999994,CCOCC(O)CO
6482,0.02348000000000039,1.189,1.2124800000000004,OCCc1ccc(Cl)cc1
6483,0.02021878787878828,1.4069999999999998,1.427218787878788,O=C(O)Cc1cccc([N+](=O)[O-])c1
6484,0.01993703703703642,1.166,1.1859370370370363,Nc1cccc(CO)c1
6485,0.0950666666666673,1.54,1.6350666666666673,COC(=O)Nc1ccc(S(=O)(=O)NN)cc1
6486,0.007260740740740346,1.2830000000000001,1.2757392592592598,O=C(Cl)Oc1ccccc1
6487,0.009431111111110724,1.043,1.0524311111111107,N#CC=Cc1ccccc1
6488,0.1837866666666672,1.3619999999999999,1.1782133333333327,CCOP(=O)(OCC)SC(Cl)=CCl
6489,0.1837866666666672,1.3619999999999999,1.1782133333333327,CCOP(=O)(OCC)SC=C(Cl)Cl
6490,0.054794117647059326,0.809,0.7542058823529407,CC(C)CC(=O)C(C)C
6491,0.056248275862068375,1.081,1.0247517241379316,C=C(C)C(=O)OCCCl
6492,0.11672999999999933,1.085,1.2017299999999993,C=CS(=O)(=O)CC
6493,0.036375172413793844,0.95,0.9863751724137938,CC(C)(c1ccccc1)C(C)(C)c1ccccc1
6494,0.06980899999999957,1.78,1.8498089999999996,FC1(F)CC(C2CC3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl)C1(F)F
6495,0.01403034482758625,1.57,1.5559696551724138,N#Cc1cc(Cl)c(O)c(Cl)c1
6496,0.11174926829268328,1.208,1.3197492682926832,Nc1ccc2ccc3ccccc3c2c1
6497,0.011775238095239615,1.1740000000000002,1.1622247619047605,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
6498,0.08496999999999999,1.71,1.62503,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl
6499,0.08663827586206763,1.17,1.2566382758620676,CCOc1ccc(-n2c(C)nc3ccccc3c2=O)cc1
6500,0.01990222222222171,0.9990000000000001,0.9790977777777784,CC(=O)C(C)=Cc1ccccc1
6501,0.2415499999999997,1.743,1.5014500000000004,Nc1nc2ncnc-2c(N)[nH]1
6502,0.0055200000000006355,1.2690000000000001,1.2745200000000008,CCNc1nc(Cl)nc(NC(C)C)n1
6503,0.06403692307692244,1.189,1.1249630769230776,CCN(CC)c1nc(Cl)nc(NC(C)C)n1
6504,0.0724249999999993,1.2209999999999999,1.1485750000000006,CCNc1nc(Cl)nc(N(CC)CC)n1
6505,0.05146857142857231,1.133,1.1844685714285723,CCCOS(C)(=O)=O
6506,0.04261250000000061,1.099,1.1416125000000006,CCCCOS(C)(=O)=O
6507,0.05203999999999964,1.1340000000000001,1.0819600000000005,COC(=O)c1cc(OC)c(OC)c(OC)c1
6508,0.12068800000000013,1.811,1.931688,Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
6509,0.1560400000000015,1.205,1.0489599999999986,CCCN(CCC)c1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
6510,0.06010805970149369,0.971,0.9108919402985063,CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
6511,0.02588727272727298,1.473,1.498887272727273,NC(=S)c1c(Cl)cccc1Cl
6512,0.08053999999999939,1.139,1.0584600000000006,CC(C)N(C(=O)CCl)c1ccccc1
6513,0.13156486486486418,1.44,1.3084351351351358,COC(=O)Nc1ccc(Cl)c(Cl)c1
6514,0.05913699999999955,1.3519999999999999,1.2928630000000003,COC(=O)COc1ccc(Cl)cc1Cl
6515,0.07182205882353077,1.15,1.0781779411764691,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl
6516,0.07282205882353088,1.151,1.0781779411764691,CCCCCCCCOC(=O)COc1ccc(Cl)cc1Cl
6517,0.08257666666666785,1.2,1.117423333333332,CCCCOCCCOC(=O)COc1ccc(Cl)cc1Cl
6518,0.12899591836734636,0.9590000000000001,0.8300040816326537,CCCSC(=O)N(CCC)CCC
6519,0.00546909090909109,1.1740000000000002,1.1794690909090912,COC(=O)COc1ccc2ccccc2c1
6520,0.12256615384615377,1.3980000000000001,1.2754338461538464,CNC(=O)Nc1nc2ccccc2s1
6521,0.2075335294117644,1.68,1.4724664705882355,N#Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
6522,0.034824615384614344,0.941,0.9061753846153856,C1CCN(CCN2CCCCC2)CC1
6523,0.0416000000000003,0.976,0.9343999999999997,C#CCOC(=O)CC
6524,0.3306259999999981,1.507,1.837625999999998,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O
6525,0.013952941176471167,0.919,0.9050470588235289,CCC1(O)CCCCC1
6526,0.0451919999999999,1.89,1.9351919999999998,Oc1cc(Cl)c(Br)cc1Cl
6527,0.016333333333333755,0.7509999999999999,0.7346666666666661,CCCC#CCCC
6528,0.1406879999999997,2.124,1.9833120000000004,OCC(Br)C(Br)CO
6529,0.05129473684210617,1.0859999999999999,1.137294736842106,CC(C)(C)c1cc(O)ccc1O
6530,0.13386446043165234,2.483,2.3491355395683478,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I
6531,0.03053161290322537,1.294,1.2634683870967747,CC(S)C(=O)NCC(=O)O
6532,0.04481481481481442,1.327,1.2821851851851855,Oc1ccc2[nH]ccc2c1
6533,0.13808987341772005,1.24,1.37808987341772,CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C
6534,0.06531354838709824,1.053,0.9876864516129017,CCCCOC(=O)c1ccc(C(=O)OCCCC)cc1
6535,0.1274630000000001,1.288,1.4154630000000001,Oc1ccc(Oc2ccc(O)cc2)cc1
6536,0.061112432432433694,1.053,1.1141124324324336,NCCNCCNCCO
6537,0.08095024390243855,1.337,1.2560497560975614,CNC(=O)OCc1ccc(Cl)c(Cl)c1
6538,0.22953124999999996,1.7080000000000002,1.4784687500000002,NC(=O)Nc1ccc(Br)cc1
6539,0.14356999999999775,1.015,1.1585699999999977,CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21
6540,0.019136000000000486,1.338,1.3571360000000006,CCc1ccccc1Br
6541,0.082464705882352,1.136,1.053535294117648,CCCCCC(C)Br
6542,0.035218787878788405,1.392,1.4272187878787883,Cc1c(C(=O)O)cccc1[N+](=O)[O-]
6543,0.035218787878788405,1.392,1.4272187878787883,Cc1ccc([N+](=O)[O-])cc1C(=O)O
6544,0.07134634146341401,0.8190000000000001,0.747653658536586,CCCCCCCCCC#N
6545,0.08073030303030171,1.31,1.3907303030303018,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
6546,0.09525292307692124,1.16,1.2552529230769212,CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1
6547,0.11192062499999822,1.185,1.2969206249999983,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1
6548,0.11356486486486417,1.422,1.3084351351351358,NC(=O)COc1ccc(Cl)cc1Cl
6549,0.04578947368421171,1.27,1.2242105263157883,CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
6550,0.037435555555555,1.07,1.032564444444445,CC1CCCCC1NC(=O)Nc1ccccc1
6551,0.1583461111111102,1.46,1.3016538888888898,CS(=N)(=O)CCC(N)C(=O)O
6552,0.1241082758620693,1.5,1.6241082758620693,S=C=Nc1ccc(Br)cc1
6553,0.006982857142856291,0.857,0.8500171428571437,CCCC(C)(C)c1ccccc1
6554,0.04456000000000071,0.917,0.9615600000000007,CC1(C)CCCc2ccccc21
6555,0.10735822222222047,1.12,1.2273582222222206,CC1CC2OC2CC1COC(=O)CCCCC(=O)OCC1CC2OC2CC1C
6556,0.08253739130434612,1.1,1.1825373913043462,CCC(=O)OC1C=C2CCC3C(CCC4(C)C(OC(=O)CC)CCC34)C2CC1
6557,0.013439999999999452,1.068,1.0814399999999995,Cc1cnccc1N
6558,0.06612048780487534,1.06,0.9938795121951247,CC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC1=O
6559,0.11990566037735784,0.9402,0.8202943396226422,CCSC(=O)N(CC(C)C)CC(C)C
6560,0.09040709677419301,1.439,1.348592903225807,NC(=O)c1c(Cl)cccc1Cl
6561,0.046394444444444405,1.526,1.5723944444444444,O=c1ccc2cc3ccoc3c(O)c2o1
6562,0.016973333333332175,1.33,1.3469733333333322,CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
6563,0.31606988764044863,1.72,2.0360698876404486,C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C12
6564,0.22332819672131043,0.993,0.7696718032786896,CCCCCCCCCCCCCCN
6565,0.017972888888887928,0.787,0.7690271111111121,CCCCCCCCCCN
6566,0.002901176470588851,1.0290000000000001,1.031901176470589,CC1(CCO)CCOCO1
6567,0.03958468085106315,1.0979999999999999,1.0584153191489367,CCCCN1C(=O)C2CC=CCC2C1=O
6568,0.3217018181818183,1.73,1.4082981818181817,Nc1[nH]c(=O)ncc1F
6569,0.04153000000000073,0.98,1.0215300000000007,CC(C)c1ccc2ccccc2c1
6570,0.07960476190476129,1.097,1.0173952380952387,CCOc1ccc(C=O)cc1OCC
6571,0.046933333333332605,0.8959999999999999,0.8490666666666673,CCO[Si](C)(OCC)OCC
6572,0.041681578947369013,1.1640000000000001,1.2056815789473692,C#CC(C)(O)C(O)c1ccccc1
6573,0.10146785714285633,0.867,0.7655321428571437,CCCCCCCC(=O)OCCC(C)C
6574,0.014286999999999939,1.021,1.0352869999999998,Cc1cncnc1
6575,0.0047088000000004016,1.268,1.2727088000000004,Sc1cccc(Cl)c1
6576,0.05194206896551723,1.402,1.3500579310344827,O=c1[nH]c(=O)c2ccccc2o1
6577,0.013567500000000399,0.99,0.9764324999999996,NCCN1CCOCC1
6578,0.03234545454545468,0.951,0.9833454545454546,NCCCc1ccccc1
6579,0.041308888888889506,1.088,1.1293088888888896,C=Cc1ccccc1Cl
6580,0.037916249999999985,0.871,0.90891625,C=C(CC)c1ccccc1
6581,0.05265931034482718,1.32,1.2673406896551729,Cc1ccc(O)cc1[N+](=O)[O-]
6582,0.0017760000000002218,1.6,1.6017760000000003,N#Cc1ccccc1Br
6583,0.1092482758620692,1.0,0.8907517241379308,CC(=O)CC(=O)N(C)C
6584,0.0038617142857149123,1.033,1.0368617142857148,COc1ccccc1CCN
6585,0.007966666666666011,0.976,0.968033333333334,N#CCCCc1ccccc1
6586,0.24221739130434727,1.3,1.0577826086956528,CCOP(=S)(OCC)SCC(N)=O
6587,0.11696499999999954,1.048,0.9310350000000005,CCOC(=O)C=CCC(=O)OCC
6588,0.10484545454545391,1.015,0.910154545454546,C=CCC(C(=O)OCC)C(=O)OCC
6589,0.002716315789472845,0.861,0.8582836842105271,CC(C)CCc1ccccc1
6590,0.00028368421052715753,0.858,0.8582836842105271,CCC(C)(C)c1ccccc1
6591,0.08079499999999917,0.872,0.7912050000000008,CC(C)CCOC(=O)C(C)C
6592,0.014624999999999111,0.9059999999999999,0.8913750000000008,CCC(C)(C)c1ccc(OC)cc1
6593,0.011635999999999314,0.915,0.9033640000000007,CCCCCOc1ccccc1
6594,0.016738571428570603,0.94,0.9232614285714293,CC(C)CCC(=O)c1ccccc1
6595,0.13089199999999934,0.996,0.8651080000000007,CCOC(=O)CCCCCC(=O)OCC
6596,0.1290222222222216,0.982,0.8529777777777784,CCOC(=O)CCCCCCC(=O)OCC
6597,0.006716315789472849,0.865,0.8582836842105271,CCc1cc(C)cc(CC)c1
6598,0.012673684210525504,0.975,0.9623263157894745,CCOc1ccccc1OCC
6599,0.08510727272727237,1.704,1.7891072727272723,Brc1ccc(Oc2ccc(Br)cc2)cc1
6600,0.10065217391304282,0.98,0.8793478260869572,CCCCOC(=O)C(=O)OCCCC
6601,0.12465217391304284,1.004,0.8793478260869572,CC(C)COC(=O)C(=O)OCC(C)C
6602,0.08961200000000002,1.249,1.3386120000000001,Clc1cccc(-c2cccc(Cl)c2)c1
6603,0.05504000000000042,1.3359999999999999,1.3910400000000003,Clc1ccc2ccccc2c1Cl
6604,0.05504000000000042,1.3359999999999999,1.3910400000000003,Clc1ccc2cccc(Cl)c2c1
6605,0.0787883333333339,1.46,1.5387883333333339,Oc1c(Cl)cc(Cl)c2ccccc12
6606,0.007972888888887808,0.777,0.7690271111111122,CCCCCNCCCCC
6607,0.1290222222222216,0.982,0.8529777777777784,CC(C)CCOC(=O)C(=O)OCCC(C)C
6608,0.10231999999999919,0.9279999999999999,0.8256800000000007,CC(C)CCSSCCC(C)C
6609,0.054447619047618634,0.732,0.6775523809523814,CCC(C)CCCC(C)C
6610,0.036574999999998914,0.828,0.791425000000001,CCCCCC(O)(CC)CC
6611,0.03157499999999891,0.823,0.791425000000001,CC(C)CCC(CO)C(C)C
6612,0.09272108108108124,1.131,1.2237210810810812,Clc1ccccc1-c1ccccc1
6613,0.09272108108108124,1.131,1.2237210810810812,Clc1ccc(-c2ccccc2)cc1
6614,0.04352666666666716,0.898,0.8544733333333329,C=CCOC(=O)CCC
6615,0.11805257142857206,0.96,1.078052571428572,c1ccc(Cn2cccc2)cc1
6616,0.634949473684211,0.96,1.594949473684211,Brc1ccc2c3c(cccc13)CC2
6617,0.7100200000000005,0.96,1.6700200000000005,CC(C)(Br)C(=O)O
6618,0.06687170731707237,1.291,1.2241282926829276,CCN(CC)c1ccc(Br)cc1
6619,0.10926105263157893,1.3630000000000002,1.4722610526315791,Brc1ccccc1-c1ccccc1
6620,0.11287999999999943,0.9740000000000001,0.8611200000000007,CCCCOC(=O)CCC(C)=O
6621,0.0106461111111118,0.883,0.8936461111111118,C=Cc1ccc(C(C)C)cc1
6622,0.11395733333333169,1.157,1.2709573333333317,OC(CN1CCCCC1)c1cc(-c2ccccc2)on1
6623,0.002610857142856471,0.9279999999999999,0.9253891428571435,CC=CCCc1ccccn1
6624,0.022165333333333814,1.03,1.0521653333333338,c1ccc(CCCc2ccncc2)cc1
6625,0.08598882352941017,1.33,1.4159888235294102,CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1
6626,0.20349278350515343,1.224,1.4274927835051534,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
6627,0.03274352941176417,1.1079999999999999,1.0752564705882357,COC(=O)COc1ccccc1
6628,0.05504000000000042,1.3359999999999999,1.3910400000000003,Clc1ccc2cc(Cl)ccc2c1
6629,0.029677142857143624,1.5219999999999998,1.5516771428571434,O=C(O)CCCCBr
6630,0.18610956521739186,1.611,1.4248904347826081,O=P(O)(CO)CO
6631,0.10763888888888862,1.9040000000000001,1.7963611111111115,Brc1cn[nH]c1
6632,0.009933333333334016,1.021,1.030933333333334,CC(C)c1ccccc1Cl
6633,0.03321499999999866,1.222,1.2552149999999986,CCN(CC)S(=O)(=O)c1ccc(NC(C)=O)cc1
6634,0.005733913043477812,0.929,0.9232660869565222,CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
6635,0.11791199999999935,1.023,0.9050880000000006,C=C(C)C(=O)OCCCCOC(=O)C(=C)C
6636,0.02832307692307745,0.83,0.8016769230769225,CCCC(C)S
6637,0.016424000000000216,1.057,1.0734240000000002,CC1(c2ccccc2)CO1
6638,0.1925767441860462,1.254,1.0614232558139538,CCOC(=O)CSP(=O)(OC)OC
6639,0.01948500000000042,0.752,0.7714850000000004,CC1CC(C)C(C)CC1C
6640,0.042487999999998194,0.943,0.9854879999999981,CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
6641,0.04398177777777845,0.94,0.9839817777777784,C=C(C)c1cccc(C(C)(C)N=C=O)c1
6642,0.035070666666665806,1.2209999999999999,1.185929333333334,c1ccc(N(CC2CO2)CC2CO2)cc1
6643,0.1479290566037743,1.18,1.3279290566037742,c1ccc([Si]23OCCN(CCO2)CCO3)cc1
6644,0.05562230769230769,1.554,1.4983776923076924,O=[N+]([O-])c1cc(F)c(F)cc1F
6645,0.1232133333333334,1.815,1.9382133333333333,O=C(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl
6646,0.038655555555555665,1.456,1.4946555555555556,Cc1cc(=O)oc2cc(O)cc(O)c12
6647,0.027618666666666014,1.15,1.122381333333334,ClC1(Cl)CCCCC1
6648,0.05342153846153874,1.053,0.9995784615384612,COC(=O)C(C)(C)O
6649,0.04898277777777704,0.9670000000000001,0.918017222222223,C=C(C)C1CC=C(C=O)CC1
6650,0.0027413333333337064,1.124,1.1267413333333338,CC(=O)Nc1ccccc1-c1ccccc1
6651,0.10926105263157893,1.3630000000000002,1.4722610526315791,Brc1cccc(-c2ccccc2)c1
6652,0.007285882352940698,1.386,1.3787141176470592,CC(Br)C(=O)c1ccccc1
6653,0.0337294999999993,1.014,0.9802705000000007,CC(=O)OC(C)Cc1ccccc1
6654,0.03270634146341522,1.04,1.0727063414634153,c1ccc(CCc2ccccn2)cc1
6655,0.03668864864864929,1.061,1.0976886486486492,c1ccc(Cc2ccncc2)cc1
6656,0.01829799999999948,0.907,0.9252979999999995,C#CCC(C)O
6657,0.007899130434782853,1.11,1.117899130434783,CCOC(=O)Cc1cccc2ccccc12
6658,0.008160000000000167,1.4780000000000002,1.4861600000000004,OCCOc1cc(Cl)c(Cl)cc1Cl
6659,0.4940180645161292,2.02,1.5259819354838708,O=c1[nH]nc(-c2ccc([N+](=O)[O-])o2)o1
6660,0.22320190476190382,1.4469999999999998,1.6702019047619037,NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O
6661,0.022237037037037055,1.266,1.243762962962963,O=C(c1ccccc1)c1ccc(-c2ccccc2)cc1
6662,0.04222846153846327,0.856,0.8137715384615367,CCCCCCCCCCCCCCCc1ccccc1
6663,0.12285428571428603,1.21,1.332854285714286,S=C=Nc1ccc(Cl)cc1
6664,0.1241082758620693,1.5,1.6241082758620693,S=C=Nc1cccc(Br)c1
6665,0.2987999999999995,1.8719999999999999,2.1707999999999994,O=C(O)c1c(Cl)c(Cl)c(C(=O)O)c(Cl)c1Cl
6666,0.031275882352940876,1.5190000000000001,1.4877241176470593,Clc1ccccc1C(Cl)(Cl)Cl
6667,0.032392800000000666,1.4709999999999999,1.5033928000000005,Oc1ccc(Cl)cc1O
6668,0.03197391304347874,0.894,0.8620260869565213,CCOCCC#N
6669,0.015202758620689316,1.188,1.1727972413793106,CC(=O)c1ccccc1Cl
6670,0.49202647058823445,1.4509999999999998,0.9589735294117654,CC(=O)c1cc(C)ccc1C
6671,0.09322846153846209,0.907,0.8137715384615379,CC=C1CCCC1
6672,0.003228461538462124,0.8170000000000001,0.8137715384615379,CCC1=CCCC1
6673,0.0398889999999994,1.119,1.0791110000000006,COC(=O)c1ccc(OC)c(OC)c1
6674,0.012202500000000338,1.354,1.3662025000000004,COC(=O)c1cc(O)cc(O)c1
6675,0.012202500000000338,1.354,1.3662025000000004,COC(=O)c1ccc(O)cc1O
6676,0.2758507692307688,1.85,1.5741492307692313,NC1=NC(C(=O)O)CS1
6677,0.05277941176470535,1.4,1.3472205882352946,NC1=NC(=O)C(c2ccccc2)O1
6678,0.21244952380952253,1.24,1.4524495238095225,CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
6679,0.08421891891891753,1.131,1.2152189189189175,COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)CC2
6680,0.09158148148148071,0.878,0.7864185185185193,C=CC(=O)OCCCCCCCCCC
6681,0.07122444444444387,1.8,1.871224444444444,OCC1C(CO)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
6682,0.04512682926829181,0.9890000000000001,0.9438731707317083,CC(C)(C)N(CCO)CCO
6683,0.03739647058823614,1.05,1.0873964705882362,OCC1(CO)CC=CCC1
6684,0.03880272727272582,0.95,0.9888027272727258,CC(C)c1cccc(C(C)C)c1N=C=Nc1c(C(C)C)cccc1C(C)C
6685,0.05882499999999946,1.028,0.9691750000000006,CCCCC(Cl)CCl
6686,0.06182499999999935,1.031,0.9691750000000006,ClCCCCCCCl
6687,0.017850909090909473,1.001,0.9831490909090904,CC(CO)CO
6688,0.10765217391304283,0.987,0.8793478260869572,CCCC(C(=O)OCC)C(=O)OCC
6689,0.10737395348837131,1.3,1.1926260465116287,CCNc1nc(NC(C)C)[nH]c(=O)n1
6690,0.09743599999999908,0.97,0.8725640000000009,CN(C)C(=O)NC1CCCCCCC1
6691,0.02951259259259187,1.1,1.0704874074074082,CN(C)C(=O)NC1CC2CC1C1CCCC21
6692,0.14850499999999944,1.32,1.1714950000000006,O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2
6693,0.10297441860465062,1.291,1.1880255813953493,CN(C)C(=O)Nc1cccc(C(F)(F)F)c1
6694,0.060639000000000776,0.8320000000000001,0.8926390000000008,CCCCS(=O)CCCC
6695,0.30851478260869625,1.6,1.2914852173913038,CC(=O)OCC1OC(n2ncc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O
6696,0.08196363636363557,0.865,0.7830363636363644,CCCCCOC(=O)CCCC
6697,0.03612687499999989,1.764,1.7278731250000001,Clc1nc(Cl)c(Cl)c(Cl)c1Cl
6698,0.0705199999999998,0.971,1.0415199999999998,CC1=Cc2ccccc2C1
6699,0.08778156862745168,1.224,1.3117815686274517,CNC(=O)Oc1cc(C)c(S(C)(=O)=O)c(C)c1
6700,0.02779999999999927,1.003,0.9752000000000006,C=CCSSCC=C
6701,0.05714999999999948,0.9840000000000001,0.9268500000000006,C=CCSSCCC
6702,0.055866666666666065,1.035,0.9791333333333339,CC(=O)O[Si](C)(C)OC(C)=O
6703,0.022547999999999013,0.86,0.837452000000001,CCCCCCCCc1ccccc1
6704,0.08377083333333257,0.86,0.7762291666666674,CCCCCC(=O)OCCC(C)C
6705,0.05504000000000042,1.3359999999999999,1.3910400000000003,Clc1cc(Cl)c2ccccc2c1
6706,0.010207692307692806,0.75,0.7397923076923072,C#CCCC(C)C
6707,0.12958979591836628,1.25,1.3795897959183663,CC(=O)SC1CC2=CC(=O)CC(SC(C)=O)C2(C)C2CCC3(C)C(CCC3(C)O)C12
6708,0.006194285714286485,1.001,1.0071942857142864,c1ccc(OC2CCCCC2)cc1
6709,0.005484999999999629,0.7659999999999999,0.7714849999999995,CC1CCCCC1C
6710,0.005484999999999629,0.7659999999999999,0.7714849999999995,CC1CCCC(C)C1
6711,0.04935750000000039,1.501,1.4516424999999995,COC1(OC)C(Cl)=C(Cl)C(Cl)=C1Cl
6712,0.04420749999999929,1.3419999999999999,1.2977925000000006,OCC(CO)(CCl)CCl
6713,0.038777777777778244,0.877,0.8382222222222218,C=CC(=O)NC(C)C
6714,0.04452666666666716,0.899,0.8544733333333329,C=C(C)C(=O)OCCC
6715,0.02504159999999933,1.14,1.1149584000000006,CCCCC1C(=O)NN(c2ccccc2)C1=O
6716,0.0006933333333338787,1.094,1.094693333333334,Cc1ccccc1OCC1CO1
6717,0.010858666666667238,0.988,0.9988586666666672,C(=NC1CCCCC1)c1ccccc1
6718,0.016550000000000287,1.075,1.0584499999999997,CC(Cl)C(C)Cl
6719,0.10167999999999933,1.06,0.9583200000000007,CCSC(=O)N1CCCCCC1
6720,0.0652053571428568,1.34,1.4052053571428569,CC1(C)CC2C=C(C=O)C34CC3(C(=O)OC4O)C2C1
6721,0.12156133333333496,1.319,1.197438666666665,COC(=O)C12CC1(C=O)C(C=O)=CC1CC(C)(C)CC12
6722,0.028400000000000536,0.953,0.9245999999999994,NN1CCCCC1
6723,0.006800000000000139,1.486,1.4928000000000001,Clc1nc2ccccc2nc1Cl
6724,0.04595263157894791,0.721,0.6750473684210521,CCC(C)CCC(C)C
6725,0.04695263157894791,0.722,0.6750473684210521,CCCC(CC)CCC
6726,0.04695263157894791,0.722,0.6750473684210521,CCCCCC(C)CC
6727,0.03153111111111029,1.035,1.0034688888888896,CC(=O)OCc1ccc(C)cc1
6728,0.0029657142857152374,0.89,0.8929657142857153,CC1CCC(C(C)C)C(O)C1
6729,0.02670588235294158,1.09,1.1167058823529417,COc1cccc2ccccc12
6730,0.09096363636363569,0.8740000000000001,0.7830363636363644,CCCCCCCOC(=O)CC
6731,0.08058260869565126,0.821,0.7404173913043487,CCCCCCCCC(=O)CC
6732,0.0041138461538454685,1.107,1.1028861538461545,CCOC(=O)CNc1ccccc1
6733,0.025450555555555088,1.09,1.064549444444445,CCOC(=O)C#Cc1ccccc1
6734,0.049243999999998955,0.9159999999999999,0.866756000000001,CCCN(CCC)c1ccccc1
6735,0.06360959999999949,1.188,1.1243904000000005,CC(C)OC(=O)C(O)C(O)C(=O)OC(C)C
6736,0.03364171428571483,1.06,1.0936417142857149,Nc1cccc2c1CCCC2
6737,0.018488000000000615,0.9670000000000001,0.9854880000000007,Cc1cccc(C(C)(C)C)c1O
6738,0.005483199999999799,1.55,1.5554831999999998,Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1
6739,0.041439999999999255,1.94,1.8985600000000007,ClC1=C(Cl)C(Cl)(C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl)C(Cl)=C1Cl
6740,0.01206333333333287,0.8690000000000001,0.8569366666666672,CC1CC(C)(C)CCC1=O
6741,0.07115599999999977,1.415,1.4861559999999998,NNC(=S)NN
6742,0.1917933333333337,1.29,1.4817933333333337,Cc1ccc(S(=O)(=O)n2ccnc2)cc1
6743,0.030914285714285894,1.354,1.384914285714286,C=CC(Cl)(Cl)Cl
6744,0.0016806896551727624,0.9209999999999999,0.9193193103448272,Cc1ccnc(C)c1C
6745,0.08229999999999948,0.7190000000000001,0.8012999999999996,C=CC=CC=C
6746,0.041389999999999594,1.14,1.1813899999999995,N#Cc1cccc(N)c1
6747,0.0834885714285718,1.199,1.1155114285714283,C(OCC1CO1)C1CO1
6748,0.08076421052631555,1.24,1.3207642105263155,OCCC(F)(F)F
6749,0.01771771428571367,1.031,1.0132822857142862,N#CCCCOc1ccccc1
6750,0.11216270270270323,1.077,1.1891627027027032,Nc1cccc(-c2ccccc2)c1
6751,0.06885647058823574,1.234,1.3028564705882357,Nc1ccc(N)c2ccccc12
6752,0.09714352941176418,1.4,1.3028564705882357,Nc1cccc2c(N)cccc12
6753,0.08737600000000012,1.339,1.426376,Nc1ccc(-c2ccc(N)cc2[N+](=O)[O-])cc1
6754,0.03617028571428604,1.271,1.307170285714286,O=C(Cl)c1ccc2ccccc2c1
6755,0.01980307692307748,1.034,1.0538030769230775,Cc1ccc2nc(C)cc(C)c2c1
6756,0.0598523809523801,0.785,0.7251476190476199,C#CCCCCCCCCC
6757,0.04698277777777693,0.965,0.918017222222223,C=C(C)C1CC=C(C)C(=O)C1
6758,0.03453000000000073,0.987,1.0215300000000007,Cc1cc2cccc(C)c2cc1C
6759,0.061890285714286675,1.1059999999999999,1.1678902857142865,Cc1ccc2ccccc2c1N
6760,0.002213529411764892,1.536,1.538213529411765,Nc1n[nH]c2ccc(C(F)(F)F)cc12
6761,0.007472666666666461,1.683,1.6904726666666665,O=C(Cl)c1c(F)c(F)c(F)c(F)c1F
6762,0.050891250000000054,1.383,1.43389125,O=C(Cl)c1cccc(C(F)(F)F)c1
6763,0.07156363636363605,1.39,1.3184363636363639,Cn1c(=S)sc2ccccc21
6764,0.0917131707317076,1.3780000000000001,1.4697131707317077,COc1c2ccoc2nc2c(O)cccc12
6765,0.005699999999999594,1.094,1.0883000000000005,S=C=NCCc1ccccc1
6766,0.8302400000000001,1.0,1.83024,O=C(O)C(Cl)=C(Cl)Cl
6767,0.767315999999999,1.5719999999999998,2.339315999999999,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
6768,0.0499991999999998,1.45,1.4000008000000002,O=[N+]([O-])c1cc(F)cc(F)c1
6769,0.1398511627906982,0.95,1.0898511627906982,Cc1ccc(N=Cc2ccccc2)cc1
6770,0.16710555555555495,1.046,0.8788944444444451,CCC(CC)C(=O)NC(N)=O
6771,0.07703529411764665,1.078,1.0009647058823534,C=CC(=O)OCCOC(=O)C=C
6772,0.09736703703703808,1.4480000000000002,1.350632962962962,COP(=O)(OC)OC(=CCl)c1ccc(Cl)cc1Cl
6773,0.09736703703703742,1.4480000000000002,1.3506329629629628,COP(=O)(OC)OC(=CCl)c1cc(Cl)ccc1Cl
6774,0.03476888888888863,1.53,1.5647688888888887,Clc1ccc(SN=Nc2cc(Cl)c(Cl)cc2Cl)cc1
6775,0.12291692307692381,1.4,1.277083076923076,CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl
6776,0.19396206896551837,1.178,0.9840379310344816,CCOP(=S)(OCC)SCC(=O)NC(C)C
6777,0.21377500000000116,1.24,1.0262249999999988,CNC(=O)C(C)SCCSP(=O)(OC)OC
6778,0.1030854961832044,2.54,2.4369145038167956,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
6779,0.08947999999999956,1.784,1.8734799999999996,O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl
6780,0.16381052631578985,1.4380000000000002,1.2741894736842103,CC(=O)OO[N+](=O)[O-]
6781,0.09250774193548406,1.08,1.1725077419354841,COc1ccc(N=C=S)cc1
6782,0.2418908333333345,1.092,1.3338908333333346,C1C2CC3C4CC5CC(C14)C(C2)C3C5
6783,0.061852380952380104,0.787,0.7251476190476199,CCCCC#CCCCCC
6784,0.04491666666666716,1.3719999999999999,1.416916666666667,CCC(=O)c1c(O)cc(O)cc1O
6785,0.16028999999999982,2.419,2.25871,Brc1nc[nH]c1Br
6786,0.03729714285714314,1.399,1.3617028571428569,NC(=S)NNC=O
6787,0.09334559999999947,1.3530000000000002,1.4463455999999997,O=C1C=Cc2c(ccc3c2ccc2ccccc23)C1=O
6788,0.03887818181818181,1.439,1.4778781818181819,O=c1ccc2ccc3ccc(=O)c4ccc1c2c34
6789,0.11079411764705815,0.865,0.7542058823529418,CCCCCCCCOC(=O)CCCCCCC
6790,0.12522666666666682,1.578,1.7032266666666669,COc1c(Cl)cc(Cl)c(Cl)c1C(=O)O
6791,0.10323545454545502,1.163,1.266235454545455,Cc1ccc(S(=O)(=O)OC(C)C)cc1
6792,0.5288599999999997,1.89,1.3611400000000002,O=c1[nH]cc2ncnc-2[nH]1
6793,0.08491015384615452,1.443,1.3580898461538455,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21
6794,0.07787538461538324,1.35,1.4278753846153833,c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1
6795,0.07375999999999927,1.071,0.9972400000000007,CC(=O)N(C)C(=O)Oc1cccc(C(C)(C)C)c1
6796,0.08891559999999932,1.214,1.1250844000000007,CC(=O)N(C)C(=O)Oc1cc(C)c(C)cc1Cl
6797,0.09558199999999806,1.222,1.317581999999998,CCCCOC(=O)C1(O)c2ccccc2-c2ccccc21
6798,0.0012853333333338046,1.19,1.1912853333333338,CCCCSc1nc2ccccc2s1
6799,0.0878580645161291,2.44,2.527858064516129,FC(F)(F)I
6800,0.10786874999999929,1.043,0.9351312500000006,CCN(CC)C(=O)CCl
6801,0.02253111111111039,1.026,1.0034688888888896,CCCOC(=O)c1ccccc1
6802,0.14080538461538472,1.1640000000000001,1.3048053846153849,Cc1cc2cc3ccccc3cc2c2ccccc12
6803,0.13484097560975572,1.4340000000000002,1.2991590243902444,CC(C)(Br)C(=O)Nc1ccccc1
6804,0.12207142857142883,1.2930000000000001,1.415071428571429,COc1c(F)c(F)cc(F)c1F
6805,0.19662926829268357,1.8130000000000002,1.6163707317073166,O=[N+]([O-])c1cc2nc(C(F)(F)F)[nH]c2cc1[N+](=O)[O-]
6806,0.023174000000000028,1.76,1.736826,FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)cc2[nH]1
6807,0.028096744186046463,1.8359999999999999,1.8079032558139534,FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1
6808,0.011957647058823406,1.569,1.5570423529411765,FC(F)(F)c1nc2c(Cl)cccc2[nH]1
6809,0.005938181818181398,1.229,1.2230618181818187,O=C(CF)NNc1ccccc1
6810,0.03147333333333413,0.97,1.001473333333334,CC(O)CCc1ccccc1
6811,0.03867407407407364,0.87,0.9086740740740736,C[Si](C)(C)CCl
6812,0.09377142857142795,0.895,0.8012285714285721,CC(C)=CCCC(C)=CCOC(=O)C(C)C
6813,0.09477142857142784,0.8959999999999999,0.8012285714285721,CC(C)=CCCC(C)=CCOC(=O)C(C)C
6814,0.09766451612903138,0.828,0.7303354838709686,CCCCCCCCCCCCCC(C)=O
6815,0.12387999999999988,0.934,1.05788,C[Si](C)(C)CC(=O)O
6816,0.11008190476190505,1.17,1.0599180952380949,CC1=NCCS1
6817,0.033117241379310824,0.865,0.8318827586206892,CCCC(Cl)CC
6818,0.03827870967742064,1.28,1.2417212903225794,COP(=O)(OC1CCCCC1)Sc1ccc(Cl)cc1
6819,0.07696363636363557,0.86,0.7830363636363644,CCCCCCOC(=O)C(C)C
6820,0.517702857142857,2.04,1.522297142857143,Nc1n[nH]c(=S)s1
6821,0.05834054054053961,0.862,0.8036594594594604,CCC(C)CCCCCl
6822,0.004198857142857726,1.774,1.7698011428571423,Fc1c(F)c(F)c2[nH]c(C(F)(F)F)nc2c1F
6823,0.08933931034482767,1.393,1.4823393103448277,Nc1ccc(F)c(C(F)(F)F)c1
6824,0.1501884615384611,1.082,0.931811538461539,C=C(C)C(=O)OCCOCCOC(=O)C(=C)C
6825,0.040127142857143916,1.051,1.0911271428571439,OC1CCCCC1c1ccccc1
6826,0.1255400000000002,1.187,1.0614599999999998,COC(=O)CS
6827,0.018950000000000244,1.495,1.5139500000000004,FCC(Cl)(Cl)Cl
6828,0.04019999999999968,0.7609999999999999,0.8011999999999996,CCCCF
6829,0.10774000000000017,1.393,1.5007400000000002,Fc1cc(F)c(F)c(F)c1
6830,0.08512777777777725,0.9640000000000001,0.8788722222222228,C=C(C)C(=O)OCCOCC
6831,0.11634666666666726,0.986,1.1023466666666673,C[SiH]1O[SiH](C)O[SiH](C)O[SiH](C)O1
6832,0.05679411764705922,0.8109999999999999,0.7542058823529407,CCCCC(C)C(C)=O
6833,0.026381818181819172,0.968,0.9943818181818191,CC1(O)CC2CCC1(C)C2(C)C
6834,0.046498333333331976,1.0979999999999999,1.1444983333333318,CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O
6835,0.025258823529411556,1.111,1.1362588235294115,CSCCl
6836,0.18865454545454585,1.3840000000000001,1.572654545454546,Nc1ccc(-c2ccc(N)c(O)c2)cc1O
6837,0.03697250000000074,1.4709999999999999,1.5079725000000006,Cc1cc(Br)cc(C)c1O
6838,0.04256962962962896,1.23,1.272569629629629,C[Si]1(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O1
6839,0.12059517241379303,1.67,1.790595172413793,OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
6840,0.0856133333333331,1.5830000000000002,1.6686133333333333,Cc1cc(Cl)cc2c1C(=O)C(=C1Sc3cc(Cl)cc(C)c3C1=O)S2
6841,0.017864150943397106,0.912,0.9298641509433971,CC(C)(C)c1cc(N)cc(C(C)(C)C)c1
6842,0.20664799999999928,1.6119999999999999,1.4053520000000006,Nc1ncnc2[nH]ncc12
6843,0.14080538461538472,1.1640000000000001,1.3048053846153849,Cc1ccc2cc3ccc4ccccc4c3cc2c1
6844,0.1035052173913047,1.213,1.3165052173913048,Cc1ccc2ccc3cccc4ccc1c2c34
6845,0.14080538461538472,1.1640000000000001,1.3048053846153849,Cc1cccc2cc3c(ccc4ccccc43)cc12
6846,0.17283749999999887,1.254,1.4268374999999989,Cc1c2ccccc2c2ccc3cccc4ccc1c2c43
6847,0.1280741818181821,1.182,1.310074181818182,Cc1ccc2c(C)c3ccc4ccccc4c3nc2c1
6848,0.01664166666666611,0.768,0.7846416666666661,C=CC#CCCC
6849,0.04279230769230713,0.6970000000000001,0.7397923076923072,C=C=CCCCC
6850,0.06373499999999921,0.835,0.7712650000000008,CC(C)=CCCC(C)CC=O
6851,0.31727529411764843,2.25,2.5672752941176484,ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
6852,0.004466999999999333,1.28,1.2755330000000007,C1CC2OC2C1OC1CCC2OC12
6853,0.017430000000000723,0.8640000000000001,0.8814300000000008,C=C(C)c1ccc(C(C)C)cc1
6854,0.1035236363636367,1.281,1.3845236363636366,Nc1ccc(C=CC(=O)O)cc1
6855,0.03405419354838757,1.028,1.0620541935483876,COc1ccc(CN)cc1
6856,0.011738181818182314,1.146,1.1577381818181822,COc1ccc(N=Nc2ccccc2)cc1
6857,0.05954117647058743,0.8959999999999999,0.8364588235294125,CCC=CCC(=O)OCC
6858,0.049862499999999255,0.9259999999999999,0.8761375000000007,CC=CC=CC(=O)OCC
6859,0.06776315789473619,0.89,0.8222368421052638,C=C(C)C(=O)OCC(C)(C)C
6860,0.027568571428572053,1.442,1.469568571428572,COc1cccc(Br)c1
6861,0.04985836734694049,0.855,0.8051416326530595,CCCCCCCCCCCCCCCCCCCCc1ccccc1
6862,0.0285631578947374,1.041,1.0695631578947373,C[Si](C)(Cl)O[Si](C)(C)Cl
6863,0.019484999999999864,0.752,0.7714849999999999,CC1CC1C
6864,0.027575652173913223,1.3880000000000001,1.4155756521739133,Clc1cccnc1Cl
6865,0.027575652173913223,1.3880000000000001,1.4155756521739133,Clc1cccc(Cl)n1
6866,0.04277999999999893,1.393,1.435779999999999,O=C(C=Cc1ccccc1)c1ccc(Br)cc1
6867,0.038063636363636855,0.912,0.8739363636363632,CN(C)C=CC#N
6868,0.02596923076923119,0.904,0.8780307692307688,C=CCOC(=O)CC
6869,0.20561363636363428,1.069,1.2746136363636342,NCCCC1(CCCN)c2ccccc2-c2ccccc21
6870,0.10896499999999953,1.04,0.9310350000000005,C=C(CC(=O)OCC)C(=O)OCC
6871,0.02448800000000073,0.961,0.9854880000000007,Cc1ccc(O)c(C(C)(C)C)c1
6872,0.21824068965517185,1.38,1.161759310344828,NC(=O)NN=Cc1ccco1
6873,0.004248695652173451,1.07,1.0657513043478266,O=C(OC1CCCCC1)c1ccccc1
6874,0.012515000000000498,0.784,0.7714849999999995,CCCC1CC1
6875,0.10588780487804828,1.1320000000000001,1.0261121951219518,CC(=O)CC(=O)Nc1ccc(C)cc1
6876,0.025455000000000227,0.996,1.0214550000000002,Cc1ccc(C)c(O)c1C
6877,0.08462652173912888,1.4480000000000002,1.532626521739129,BrCc1c2ccccc2cc2ccccc12
6878,0.08373866666666685,1.617,1.7007386666666668,O=C(O)C(S)C(S)C(=O)O
6879,0.14080538461538472,1.1640000000000001,1.3048053846153849,Cc1c2ccccc2cc2ccc3ccccc3c12
6880,0.057603870967741,0.925,0.867396129032259,CCCCNC(=S)N(CCCC)CCCC
6881,0.053021025641025066,1.064,1.010978974358975,CNC(=O)Oc1ccc(C)c(C)c1
6882,0.18705882352941128,1.192,1.0049411764705887,CCOC(=O)CSP(=O)(OCC)OCC
6883,0.09559344262295011,0.8590000000000001,0.76340655737705,CCCCCCCCCCCCCCCl
6884,0.08091818181818211,1.204,1.1230818181818178,CC(CCl)[N+](=O)[O-]
6885,0.05280800000000041,0.862,0.8091919999999996,CC(C)(C)NC=O
6886,0.06178260869565144,1.117,1.0552173913043486,C(CCOCC1CO1)COCC1CO1
6887,0.13841559322033792,1.32,1.458415593220338,Cc1ccc(N=Nc2c(O)ccc3ccccc23)c([N+](=O)[O-])c1
6888,0.047249411764705096,1.051,1.0037505882352948,C(CCC1CO1)CC1CO1
6889,0.016964375000000254,0.912,0.8950356249999998,CCCCOCC1CO1
6890,0.08668292682926759,0.922,0.8353170731707324,C=CC(=O)OCCN(CC)CC
6891,0.013409090909091592,0.9590000000000001,0.9724090909090917,OCCCCCCc1ccccc1
6892,0.030580999999999303,0.8240000000000001,0.7934190000000008,CC(C)CCCCCCO
6893,0.11078378378378306,0.885,0.774216216216217,CCCC(CCC)C(N)=O
6894,0.009455999999999465,1.285,1.2755440000000005,C=C(Cl)C(Cl)CCl
6895,0.029455999999999705,1.305,1.2755440000000002,ClCC=C(Cl)CCl
6896,0.03424000000000049,1.382,1.4162400000000004,Cc1cc(Cl)c(O)c(Cl)c1
6897,0.12084545454545392,1.031,0.910154545454546,CCCOC(=O)C=CC(=O)OCCC
6898,0.01761714285714333,0.899,0.8813828571428567,N#CCCCCCN
6899,0.06128627450980495,0.965,1.026286274509805,NCCCCCCCCCCC(=O)O
6900,0.037540869565216406,0.852,0.8144591304347836,CCCCCCCC1CCCO1
6901,0.029347368421052344,0.757,0.7276526315789477,C=CC(C)CCC=C(C)C
6902,0.02605257142857198,1.052,1.078052571428572,Cc1cnc2ccccc2c1C
6903,0.02605257142857198,1.052,1.078052571428572,Cc1cc(C)c2ncccc2c1
6904,0.06862000000000057,1.073,1.1416200000000005,CCNc1ccc2ccccc2c1
6905,0.08690612244897877,0.8270000000000001,0.7400938775510213,CCCCCCCCCCCC#N
6906,0.08099999999999952,2.571,2.6519999999999997,Oc1c(Br)cc(Br)c(O)c1Br
6907,0.0636499999999991,0.765,0.7013500000000009,C=CCCCCCCCCCCC
6908,0.08243652173912985,1.4409999999999998,1.5234365217391297,Clc1ccc(-c2ccc(Cl)cc2Cl)c(Cl)c1
6909,0.031496842105263934,0.93,0.961496842105264,CC1=CCC2CC1OC2(C)C
6910,0.06691853658536517,1.018,0.9510814634146348,CCCN(C(C)=O)c1ccccc1
6911,0.0859360000000009,1.22,1.3059360000000009,NS(=O)(=O)C1CCCCC1
6912,0.07520606060605983,0.943,0.8677939393939401,C=CC(=O)OCCN(C)C
6913,0.08121600000000129,1.952,1.8707839999999987,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O
6914,0.06727619047618971,0.878,0.8107238095238103,C=CC(CCCCC)OC(C)=O
6915,0.06507131578947134,0.956,1.0210713157894713,CCCCCCCCC1OC1CCCCCCCC(=O)O
6916,0.01629000000000036,1.185,1.2012900000000004,Cc1cc2ccccc2oc1=O
6917,0.2711931034482751,1.4409999999999998,1.712193103448275,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
6918,0.02664486486486406,0.914,0.887355135135136,CC(c1ccccc1)N(C)C
6919,0.12912307692307734,0.8029999999999999,0.9321230769230773,C#CCN
6920,0.1182179999999986,1.114,1.2322179999999987,O=C(C=Cc1ccccc1)c1ccc(-c2ccccc2)cc1
6921,0.03355870967742014,1.117,1.1505587096774201,CC(O)c1cccc(N)c1
6922,0.05858526315789403,1.044,0.985414736842106,C=C(C)C(=O)OCC1CCCO1
6923,0.12251282051281975,1.057,0.9344871794871802,CCOP(=S)(CC)OCC
6924,0.10215526315789503,0.8140000000000001,0.711844736842105,CCCCCCCCCOCCCCCCCCC
6925,0.027575652173913223,1.3880000000000001,1.4155756521739133,Clc1cncc(Cl)c1
6926,0.11136129032258113,1.254,1.3653612903225811,Cc1ccc(C(=O)O)cc1N
6927,0.01957925925925852,1.137,1.1174207407407415,COC(=O)c1ccncc1
6928,0.02306315789473712,1.153,1.1760631578947371,COC(=O)c1ccc2ccccc2c1
6929,0.02671749999999995,1.421,1.4477175,COc1cc(Cl)c(Cl)cc1O
6930,0.037147916666665726,0.8909999999999999,0.8538520833333342,CCCCC(CC)COCC1CO1
6931,0.04756238095238152,1.192,1.2395623809523815,c1ccc2c(OCC3CO3)cccc2c1
6932,0.07451000000000052,1.127,1.2015100000000005,c1ccc(Cc2ccccc2OCC2CO2)cc1
6933,0.054966666666666275,0.8340000000000001,0.7790333333333338,CCCCCCC=CC=O
6934,0.028771428571429114,0.83,0.8012285714285708,CCCCC=CC=O
6935,0.16258530612245004,1.499,1.33641469387755,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl
6936,0.22281531914893615,1.5519999999999998,1.774815319148936,O=C(O)C1(O)c2ccccc2-c2ccc(Cl)cc21
6937,0.038839999999999986,1.14,1.10116,CC(=O)n1ccnc1
6938,0.12691333333333366,1.208,1.3349133333333336,Oc1ccc(Cc2ccccc2O)cc1
6939,0.18435999999999875,1.166,1.3503599999999987,CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21
6940,0.15911230769230622,1.595,1.7541123076923062,Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O
6941,0.0052120000000004385,1.172,1.1772120000000004,COc1cc(C(C)=O)cc(OC)c1O
6942,0.06673263157894782,1.0,1.0667326315789478,CCN(CC)c1ccc(N=Nc2ccccc2)cc1
6943,0.12794285714285736,1.262,1.1340571428571427,COC(=O)C[N+](=O)[O-]
6944,0.06156210526315853,1.001,1.0625621052631584,C=CCc1cccc2ccccc12
6945,0.07619272727272786,1.178,1.2541927272727278,O=C(Cc1ccccc1)c1ccc(O)cc1
6946,0.00915499999999958,1.6219999999999999,1.6128450000000003,O=C(CBr)c1ccc(O)cc1
6947,0.08620482758620773,1.036,1.1222048275862078,CCCCCCCCOc1ccc(C(=O)O)cc1
6948,0.11162926829268482,0.8690000000000001,0.7573707317073153,C=C(C)C(=O)OCCCCCCCCCCCCCCCC
6949,0.004548235294117076,1.054,1.049451764705883,C=CC(=O)OCc1ccccc1
6950,0.019807894736841414,1.04,1.0201921052631586,C=C(C)C(=O)OCc1ccccc1
6951,0.025503157894738226,1.248,1.2224968421052618,CCOP(=O)(OCC)SCCS(=O)(=O)CC
6952,0.14362400000000108,1.2409999999999999,1.0973759999999988,CCOP(=O)(OCC)SCCS(=O)CC
6953,0.027582372881357342,1.274,1.2464176271186427,CCOP(=S)(OCC)SCCS(=O)(=O)CC
6954,0.14811157894736948,1.2690000000000001,1.1208884210526306,CCOP(=S)(OCC)SCCS(=O)CC
6955,0.061541176470587544,0.898,0.8364588235294125,CCCC=CCOC(C)=O
6956,0.011125000000000607,0.8290000000000001,0.8178749999999995,CC=CC(=O)CC
6957,0.14080538461538472,1.1640000000000001,1.3048053846153849,Cc1ccc2c(ccc3cc4ccccc4cc32)c1
6958,0.14080538461538472,1.1640000000000001,1.3048053846153849,Cc1ccc2ccc3cc4ccccc4cc3c2c1
6959,0.14080538461538472,1.1640000000000001,1.3048053846153849,Cc1cccc2ccc3cc4ccccc4cc3c12
6960,0.07427619047618972,0.885,0.8107238095238103,C=CC(=O)OCCCCCCC
6961,0.06676315789473619,0.889,0.8222368421052638,C=CC(=O)OCCCCCC
6962,0.0714733333333335,1.23,1.3014733333333335,O=Nc1ccc2c(c1)Cc1ccccc1-2
6963,0.011939024390243302,1.288,1.2760609756097567,CC(=O)N(O)c1ccc2ccccc2c1
6964,0.0009777777777784102,0.9179999999999999,0.9170222222222215,NCCCCCO
6965,0.12451282051281998,1.0590000000000002,0.9344871794871802,CCOP(=O)(CC)SCC
6966,0.11528222222222184,1.88,1.764717777777778,O=C1C(Cl)=C(Cl)C(Cl)(Cl)C1(Cl)Cl
6967,0.06539578947368374,0.833,0.8983957894736837,NC1CCC1
6968,0.04027199999999986,1.0170000000000001,1.057272,CCCCOCC(=O)O
6969,0.046739230769231255,0.9279999999999999,0.8812607692307687,COC(C)CCO
6970,0.03662789473684114,0.9179999999999999,0.8813721052631588,CC(C)=CCC1CCCC1=O
6971,0.05343833333333259,1.063,1.0095616666666674,CC(C)(C)C(=O)OCC(=O)c1ccccc1
6972,0.10162500000000052,1.07,1.1716250000000006,CC1c2ccccc2-c2ccccc21
6973,0.11838260869565209,1.5530000000000002,1.434617391304348,COP(=S)(Cl)Cl
6974,0.08690769230769191,1.3219999999999998,1.235092307692308,COP(=S)(Cl)OC
6975,0.1414941176470581,1.251,1.1095058823529418,CCOP(=S)(Cl)OCC
6976,0.15329302325581318,1.15,0.9967069767441867,CCOP(=S)(OCC)SCC
6977,0.029216129032257454,1.102,1.0727838709677426,CCOC(=O)c1ccccn1
6978,0.0761942857142871,1.0759999999999998,0.9998057142857127,CCCCOP(=O)(OCCCC)Oc1ccccc1
6979,0.05919393939393858,0.96,0.9008060606060614,CCCCCCC(=O)Cl
6980,0.047099999999999254,1.047,0.9999000000000007,CO[Si](CCCOCC1CO1)(OC)OC
6981,0.08618148148148097,1.006,0.919818518518519,C=C(C)C(=O)OCCC[Si](OC)(OC)OC
6982,0.055624390243901756,1.025,0.9693756097560982,CO[Si](CCCCl)(OC)OC
6983,0.13731034482758586,1.1520000000000001,1.0146896551724143,CCOC(=O)C(C)[N+](=O)[O-]
6984,0.08518714285714335,1.105,1.1901871428571433,Cc1ccc2c(ccc3ccccc32)c1
6985,0.009484999999999522,0.762,0.7714849999999995,CC1CCC(C)C1
6986,0.08717333333333177,1.421,1.5081733333333318,COC(=O)C1(O)c2ccccc2-c2ccc(Cl)cc21
6987,0.008317073170731604,1.499,1.5073170731707317,COc1c(O)c(OC)c(Cl)c(Cl)c1Cl
6988,0.24942173913043475,1.368,1.1185782608695654,COP(=S)(OC)SCC(=O)N(C)C=O
6989,0.2683630188679256,1.44,1.1716369811320744,CCOP(=O)(OCC)SCn1nc(C)oc1=O
6990,0.03326210526315865,0.94,0.9732621052631586,NCC1CCC(CN)CC1
6991,0.025131249999999827,1.35,1.3248687500000003,ClCCC[Si](Cl)(Cl)Cl
6992,0.044746666666667156,0.8059999999999999,0.7612533333333328,CCCC(C)C(C)=O
6993,0.013026470588234584,0.972,0.9589735294117654,CC(=O)CCc1ccccc1
6994,0.012100000000000333,0.8859999999999999,0.8738999999999996,C#CCCC(C)=O
6995,0.03526714285714316,1.74,1.7047328571428568,ClCC1C(CCl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
6996,0.03986999999999985,1.621,1.5811300000000001,NC(C(=O)O)c1cc(=O)[nH]o1
6997,0.09313999999999911,0.96,1.053139999999999,C=C[Si]1(C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O1
6998,0.034863478260868885,0.9640000000000001,0.9291365217391312,CCOC(C)OCCc1ccccc1
6999,0.06238258064516178,0.965,0.9026174193548382,CN1CCCCCC1=O
7000,0.22384533333333145,1.314,1.5378453333333315,OCc1c2ccccc2c(CO)c2c1ccc1ccccc12
7001,0.029693333333334015,1.065,1.094693333333334,CC1COC(c2ccccc2)O1
7002,0.019624615384615907,0.981,0.9613753846153841,CC(C)(O)CCO
7003,0.0422166153846143,0.812,0.7697833846153858,CCCCCCCCCCCCCCCN
7004,0.04709217391304388,1.05,1.097092173913044,Cc1ccc(C(=O)c2ccccc2)cc1C
7005,0.22736599999999973,1.72,1.4926340000000002,O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1
7006,0.15227428571428536,1.605,1.4527257142857146,CC(=O)Nc1nnc(-c2ccc([N+](=O)[O-])o2)s1
7007,0.028262105263158643,0.945,0.9732621052631586,NCC1CCCC(CN)C1
7008,0.03723538461538456,1.064,1.1012353846153846,O=CC#Cc1ccccc1
7009,0.05265931034482718,1.32,1.2673406896551729,Cc1cc(O)ccc1[N+](=O)[O-]
7010,0.01420769230769281,0.754,0.7397923076923072,CCC#CCCC
7011,0.030142545454546754,1.306,1.2758574545454533,CCOP(=S)(OCC)SCS(=O)(=O)CC
7012,0.15006392156862725,1.273,1.1229360784313727,CCOP(=O)(OCC)SCS(=O)CC
7013,0.027757735849058385,1.2790000000000001,1.2512422641509418,CCOP(=O)(OCC)SCS(=O)(=O)CC
7014,0.010741052631580317,1.4709999999999999,1.4602589473684195,C(Oc1nc(OCC2CO2)nc(OCC2CO2)n1)C1CO1
7015,0.02432036363636292,1.75,1.774320363636363,ClC1=C(Cl)C2(Cl)C3C(Cl)CCC3C1(Cl)C2(Cl)Cl
7016,0.11300625000000042,1.476,1.5890062500000004,Cc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
7017,0.14515280000000086,1.365,1.2198471999999991,CCOP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
7018,0.035699574468085915,1.601,1.565300425531914,COP(N)(=S)Oc1cc(Cl)c(Cl)cc1Cl
7019,0.09695555555555624,1.0190000000000001,0.9220444444444439,O=CN1CCCCC1
7020,0.10468959999999972,1.51,1.4053104000000003,On1nnc2ccccc21
7021,0.10217621621621586,1.574,1.4718237837837842,CCOc1nc(C(Cl)(Cl)Cl)ns1
7022,0.11956000000000078,1.275,1.1554399999999991,CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1
7023,0.1656530612244893,1.1520000000000001,0.9863469387755108,CCOP(=O)(OC=CCl)N(CC)CC
7024,0.0022572972972976224,1.212,1.2142572972972976,CC(=O)Oc1cccc2cccnc12
7025,0.12997714285714423,0.857,0.7270228571428557,CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
7026,0.04505263157894768,1.35,1.3049473684210524,N#CC(Cl)CCl
7027,0.07576051282051255,1.222,1.1462394871794874,O=CC=CC=Cc1ccc([N+](=O)[O-])cc1
7028,0.5025829999999993,2.11,1.6074170000000005,N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
7029,0.2712322580645157,1.565,1.2937677419354843,O=[N+]([O-])OCC(CCl)O[N+](=O)[O-]
7030,0.05244761904761863,0.73,0.6775523809523814,CC(C)CC(C)CC(C)C
7031,0.016484999999999528,0.755,0.7714849999999995,CC1CCC(C)C1C
7032,0.01748499999999953,0.754,0.7714849999999995,CC1CC(C)C(C)C1
7033,0.0682512500000021,1.127,1.058748749999998,OCCOCCOCCOCCOCCOCCO
7034,0.09355428571428526,1.3159999999999998,1.2224457142857146,O=CNc1ccc(Cl)cc1
7035,0.1590666666666658,1.19,1.0309333333333341,CC(C)c1ccc(Cl)cc1
7036,0.11036228571428519,1.393,1.2826377142857148,CC(=O)Nc1cc(Cl)ccc1Cl
7037,0.05802102564102496,1.069,1.010978974358975,CCOC(=O)NCc1ccccc1
7038,0.06198285714285767,0.912,0.8500171428571424,C=CC1=CCCCC1
7039,0.1040337662337647,1.32,1.4240337662337648,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
7040,0.04745359999999921,0.92,0.8725464000000008,CC(=O)OC1CC(C)CCC1C(C)C
7041,0.017660000000000897,1.321,1.3386600000000008,CCCCCCC(Br)C(=O)O
7042,0.0618033333333321,1.153,1.2148033333333321,CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
7043,0.06404972972973022,0.99,1.0540497297297302,S=C=NCCCc1ccccc1
7044,0.03428636363636439,0.813,0.8472863636363643,C=C[Si](C)(C)O[Si](C)(C)C=C
7045,0.010548235294117081,1.06,1.049451764705883,C=Cc1ccc(OC(C)=O)cc1
7046,0.045480645161291244,1.206,1.2514806451612912,CCSCC(N)C(=O)O
7047,0.0010541935483876497,1.061,1.0620541935483876,OCCCc1ccncc1
7048,0.09593279999999949,1.074,0.9780672000000006,CCN(CC)c1cccc(OC(=O)NC)c1
7049,0.05378595744680781,1.024,0.9702140425531922,CNC(=O)Oc1cc(C)cc(C(C)C)c1
7050,0.05029953488372041,1.0390000000000001,0.9887004651162797,CNC(=O)Oc1ccccc1C(C)C
7051,0.1766054054054056,2.602,2.4253945945945943,O=Cc1cc(I)cc(I)c1O
7052,0.023088888888888492,1.367,1.3439111111111115,O=c1[nH]sc2ccccc12
7053,0.08387999999999973,1.3,1.2161200000000003,COP(=S)(OC)Oc1ccc(C#N)cc1
7054,0.06796363636363556,0.851,0.7830363636363644,CCCCCCOC(=O)CCC
7055,0.1782294117647063,1.253,1.4312294117647062,Nc1cc2c3ccccc3ccc2c2ccccc12
7056,0.009881999999999502,1.4669999999999999,1.4571180000000004,O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
7057,0.03433421052631258,0.9309999999999999,0.8966657894736874,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
7058,0.00012000000000078614,1.087,1.0871200000000008,CC1(C)CN(c2ccccc2)NC1=O
7059,0.053021025641025066,1.064,1.010978974358975,CNC(=O)Oc1cc(C)cc(C)c1
7060,0.05825682539682542,0.978,0.9197431746031746,CNC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1
7061,0.00844000000000067,1.103,1.1114400000000006,CCOc1cccc(Cl)c1
7062,0.07655086956521795,1.1909999999999998,1.2675508695652178,O=C(C=Cc1ccccc1)c1ccc(O)cc1
7063,0.08518000000000003,1.37,1.4551800000000001,Oc1ccc(Sc2ccc(O)cc2)cc1
7064,0.04450142857142958,1.37,1.3254985714285705,CP(=S)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
7065,0.1094006153846161,1.443,1.333599384615384,CCOP(=O)(OCC)OC(=C(Cl)Cl)c1cc(Cl)cc(Cl)c1
7066,0.02082171428571411,1.5390000000000001,1.5598217142857143,COc1cc(Cl)c(Cl)c(Cl)c1O
7067,0.09486794117646846,0.985,1.0798679411764684,CC(C)(C)c1cc(-c2ccccc2)cc(C(C)(C)C)c1O
7068,0.023085000000000244,1.42,1.3969149999999997,CCOP(=S)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O
7069,0.2745360000000008,1.54,1.2654639999999993,CCOc1nn(CSP(=S)(OC)OC)c(=O)s1
7070,0.14806392156862724,1.271,1.1229360784313727,CCS(=O)CC(C)SP(=O)(OC)OC
7071,0.017657777777777328,1.2830000000000001,1.2653422222222228,COc1cc(Cl)c(OC)cc1Cl
7072,0.06543870967741972,0.8859999999999999,0.8205612903225802,C=CC(=O)N(CC)CC
7073,0.20801459459459437,1.8219999999999998,1.6139854054054055,O=[N+]([O-])c1cc(Cl)c(Cl)c([N+](=O)[O-])c1Cl
7074,0.03016428571428631,0.76,0.7298357142857137,CCOC(C)CC
7075,0.03397391304347863,0.8959999999999999,0.8620260869565213,C=CC(=O)N(C)C
7076,0.08659333333333352,1.2930000000000001,1.2064066666666666,Cn1sccc1=O
7077,0.027444999999999498,1.107,1.1344449999999995,Cc1cccc(N)c1N
7078,0.07141538461538577,1.328,1.2565846153846143,CC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
7079,0.020845600000000575,1.239,1.2598456000000007,CC(=O)Nc1ccc(Oc2ccc(N)cc2)cc1
7080,0.0699555555555561,0.992,0.9220444444444439,CCN1CCCC1=O
7081,0.09384000000000037,1.141,1.2348400000000004,Nc1ccccc1Oc1ccccc1
7082,0.10338571428571375,0.8420000000000001,0.7386142857142863,CCCCCCCCSCCCCCCCC
7083,0.5926183333333335,1.95,1.3573816666666665,O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1
7084,0.038553333333332995,1.296,1.257446666666667,N#CC(C#N)=Cc1ccccc1Cl
7085,0.09709580645161386,1.3730000000000002,1.2759041935483864,CCOP(=O)(OCC)OC(=CCl)c1cc(Cl)ccc1Cl
7086,0.16106612244897955,1.339,1.1779338775510204,CCS(=O)CCSP(=S)(OC)OC
7087,0.10543491525423843,1.225,1.1195650847457617,COP(=O)(OC)OC(C)=CC(=O)OCc1ccccc1
7088,0.04033749999999914,0.94,0.8996625000000008,C=CCOC(=O)CCC1CCCCC1
7089,0.27291395348837155,1.844,2.1169139534883716,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
7090,0.0644922580645153,1.105,1.0405077419354847,O=C(Cl)C1CCCCC1
7091,0.0007163157894729544,0.8590000000000001,0.8582836842105271,CCCC(C)c1ccccc1
7092,0.011370526315787721,0.887,0.8983705263157877,CC(C)CCCCCCCCCCCCCCC(=O)O
7093,0.049882666666666076,0.985,0.9351173333333339,CCN(CC)C(=O)c1ccccc1C
7094,0.01913333333333256,0.7490000000000001,0.7681333333333327,CCNC(C)C(C)C
7095,0.07646736842105328,1.157,1.2334673684210533,CCNC(=S)Nc1ccccc1
7096,0.009333750000000363,0.927,0.9363337500000004,CC(C)Oc1ccccc1
7097,0.14586931034483142,1.181,1.3268693103448315,CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
7098,0.4710140229885105,1.3,1.7710140229885105,CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4
7099,0.0004123076923071567,0.961,0.9614123076923071,NCCOCCN
7100,0.1731127272727262,1.382,1.555112727272726,NC(CCC(=O)NNc1ccc(CO)cc1)C(=O)O
7101,0.03471000000000035,0.996,0.9612899999999996,CC1=CC(=O)CC1
7102,0.06615190476190591,1.025,1.0911519047619058,c1ccc(CN2CCNCC2)cc1
7103,0.04622909090909144,1.291,1.2447709090909085,NCc1cc(=O)[nH]o1
7104,0.006462500000000593,0.92,0.9264625000000006,C=C[Si](OC)(OC)OC
7105,0.00324761904761961,0.795,0.7917523809523804,[C-]#[N+]CCCC
7106,0.14113019607843258,1.35,1.2088698039215675,COc1coc(CSP(=O)(OC)OC)cc1=O
7107,0.023551538461539012,1.01,1.033551538461539,CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1
7108,0.03691853658536515,0.988,0.9510814634146348,CCCCNC(=O)c1ccccc1
7109,0.4469518518518518,2.06,1.6130481481481482,O=c1[nH]c(=O)n(Cl)c(=O)n1Cl
7110,0.14409805555555577,1.38,1.2359019444444441,COP(=S)(OC)SC(SP(=S)(OC)OC)c1ccccc1
7111,0.09654153846153668,1.348,1.4445415384615368,O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1
7112,0.01181052631579016,1.038,1.0498105263157902,CCCc1ccc(O)c(OC)c1
7113,0.016303529411765272,1.058,1.0743035294117653,CCc1ccc(O)c(OC)c1
7114,0.11915483870967702,1.693,1.812154838709677,Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F
7115,0.14111636363636393,1.607,1.748116363636364,Nc1c(Cl)cc(Cl)cc1C(=O)O
7116,0.009448888888889062,1.49,1.499448888888889,NC1=C(Cl)C(=O)c2ccccc2C1=O
7117,0.024739230769231124,0.9059999999999999,0.8812607692307688,CCCOCCO
7118,0.016886666666667383,0.958,0.9748866666666673,Cc1cccc2c1CCCC2
7119,0.03033333333333388,0.765,0.7346666666666661,CC#CCCCCC
7120,0.03893333333333282,0.8290000000000001,0.8679333333333329,CC#CC#CC
7121,0.0488228571428575,2.258,2.2091771428571425,Cc1c(C)c(Br)c(Br)c(Br)c1Br
7122,0.14808444444444535,1.298,1.1499155555555547,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(C)=O
7123,0.12519588235294066,1.11,0.9848041176470594,Cc1cc(=O)nc(C(C)C)[nH]1
7124,0.13213034482758546,1.45,1.5821303448275854,O=[N+]([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)c(Cl)c1
7125,0.4596639999999995,0.53,0.9896639999999995,CC1CNC(C)CN1
7126,0.014381875000000544,0.882,0.8676181249999995,CC1CCCC(C)C1=O
7127,0.06110838709677391,1.351,1.289891612903226,Cc1nc2cc(Cl)ccc2[nH]1
7128,0.007941111111111399,0.976,0.9839411111111114,C1CC2C3CCC(C3)C2C1
7129,0.022800999999999405,1.08,1.0571990000000007,CC(C)=NOC(=O)Nc1ccccc1
7130,0.07307345454545322,1.2,1.2730734545454532,CC(=O)Nc1ccc(N=Nc2cc(C)ccc2O)cc1
7131,0.06596571428571352,1.2329999999999999,1.1670342857142864,NC(=O)c1ccc(N)cc1
7132,0.02893703703703654,1.157,1.1859370370370366,Cc1ccc(N)cc1O
7133,0.02893703703703654,1.157,1.1859370370370366,Cc1cccc(O)c1N
7134,0.02893703703703654,1.157,1.1859370370370366,Cc1ccc(N)c(O)c1
7135,0.027514999999999956,1.0490000000000002,1.0214850000000002,CN(C)c1cccc(N)c1
7136,0.07957333333333416,1.022,1.1015733333333342,OCCNCCc1ccccc1
7137,0.046481081081082065,0.96,1.006481081081082,OCCNC1CCCCC1
7138,0.024803703703704105,1.137,1.1618037037037041,COc1cccc(Cl)c1
7139,0.06237826086956433,0.742,0.6796217391304357,CCCCCCC(C)CCC
7140,0.06776315789473619,0.89,0.8222368421052638,C=C(C)C(=O)OCCCCC
7141,0.023930434782609256,1.345,1.3689304347826092,C=CC(Cl)=C(Cl)Cl
7142,0.035117241379310826,0.867,0.8318827586206892,CC(C)(C)CCCl
7143,0.003111428571429098,1.188,1.191111428571429,N#CCc1ccccc1Cl
7144,0.45767542857142784,1.426,0.9683245714285721,CC(=O)CC1CCCCN1
7145,0.0030541935483874294,1.0590000000000002,1.0620541935483876,OCCCc1ccccn1
7146,0.007481176470587769,1.412,1.4045188235294122,COc1ccc(Br)cc1OC
7147,0.22319372549019745,1.9,1.6768062745098025,O=c1nc[nH]c2c1ccn2C1OC(CO)C(O)C1O
7148,0.26167413793103345,1.385,1.6466741379310335,c1ccc2oc(-c3ccc(-c4nc5ccccc5o4)s3)nc2c1
7149,0.026746666666666474,0.935,0.9082533333333336,CC1=CCC2(C(C)C)CC12
7150,0.09519999999999917,0.945,0.8498000000000008,C=C(C)C(=O)OCCN(C)C
7151,0.02116999999999969,0.98,1.0011699999999997,COC(=O)C1CC1
7152,0.03745543859649014,0.807,0.7695445614035099,CCCCCCCCCCCCCN
7153,0.0014952941176472612,0.867,0.8684952941176473,CCc1c(C)cccc1C
7154,0.1917350877192987,1.901,1.7092649122807013,COP(=O)(Oc1ccccc1)OC(Br)C(Cl)(Cl)Br
7155,0.11180714285714233,1.319,1.2071928571428576,O=C(Cl)CCCC(=O)Cl
7156,0.4222510000000007,0.588,1.0102510000000007,CCN(CC)c1ccc(Cl)cc1
7157,0.09718461538461465,0.965,0.8678153846153853,C=CC(=O)NC(C)(C)CC(C)=O
7158,0.06455428571428579,1.518,1.5825542857142858,Fc1cc(F)c(F)nc1F
7159,0.06861538461538474,1.3330000000000002,1.401615384615385,Nc1cccc2nc3ccccc3nc12
7160,0.06861538461538474,1.3330000000000002,1.401615384615385,Nc1ccc2nc3ccccc3nc2c1
7161,0.015858048780487577,1.444,1.4281419512195124,O=[N+]([O-])c1cccc2nc3ccccc3nc12
7162,0.03717454545454624,0.968,1.0051745454545462,CC(C)(C)c1ccc2ccccc2c1
7163,0.002211428571428753,1.1420000000000001,1.1442114285714289,COC(=O)Cc1cccc2ccccc12
7164,0.11141499999999849,1.32,1.4314149999999985,CC1(C)OC1COc1c2occc2cc2ccc(=O)oc12
7165,0.05127538461538417,1.22,1.1687246153846158,COC1=CC(=O)C=CC1=O
7166,0.03951499999999886,0.8109999999999999,0.7714850000000011,CCCCCCCCCC1CCCC1
7167,0.03851499999999908,0.81,0.771485000000001,CCCCCCCCCC1CCCCC1
7168,0.0018311111111121159,0.862,0.8638311111111121,C1CCC(CCCC2CCCC2)CC1
7169,0.00596516129032354,0.855,0.8609651612903235,CC(CC1CCCCC1)CC1CCCCC1
7170,0.03335142857142803,0.848,0.881351428571428,C=CCC(O)CC=C
7171,0.03198826086956463,1.028,0.9960117391304354,CC=Cc1cc(OC)c(OC)cc1OC
7172,0.16326470588235253,1.082,0.9187352941176475,CC=C(CC)C(=O)NC(N)=O
7173,0.11220769230769367,0.847,0.7347923076923063,CCCCCCCCCCCCCCCCCCS
7174,0.031220821917809616,1.24,1.2087791780821904,CC(=O)OC1(C)CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1
7175,0.011645882352940395,1.265,1.2533541176470595,C1C2CC3OC3C2CC2OC12
7176,0.06398177777777825,0.92,0.9839817777777783,C=C(C)c1ccc(C(C)(C)N=C=O)cc1
7177,0.09503000000000017,1.274,1.3690300000000002,Nc1ccccc1C(=O)c1ccc(Cl)cc1
7178,0.04930814814814766,1.42,1.4693081481481476,O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1
7179,0.09997054545454409,1.18,1.279970545454544,CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
7180,0.18593562500000016,1.5290000000000001,1.7149356250000003,O=S(=O)(Cl)c1ccccc1Cl
7181,0.017720930232557386,0.996,0.9782790697674426,c1ccc(CN2CCCCC2)cc1
7182,0.016325806451612523,1.227,1.2106741935483876,COC(=O)c1cccc(Cl)c1
7183,0.028270588235293825,1.355,1.3267294117647062,COC(=O)c1cc(Cl)ccc1Cl
7184,0.0033431249999995583,1.3030000000000002,1.2996568750000006,O=C(Cl)C(Cl)c1ccccc1
7185,0.010219166666666335,0.9259999999999999,0.9362191666666663,CC1(C)OCCO1
7186,0.1415003921568636,1.4169999999999998,1.2754996078431362,CCP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl
7187,0.10338571428571375,0.8420000000000001,0.7386142857142863,CCCCCCCCCCCCCCCCS
7188,0.033922941176470434,0.8220000000000001,0.8559229411764705,C[Si](C)(C)CCCO
7189,0.06964666666666708,0.9309999999999999,0.8613533333333329,CCN(CC)CC1CO1
7190,0.040426666666666056,0.9209999999999999,0.961426666666666,OC1CCC1
7191,0.10297714285714199,0.83,0.727022857142858,CCCCCCCCCCCCCCCC(C)=O
7192,0.14426428571428596,1.3430000000000002,1.4872642857142861,Nc1ccccc1C(=O)CC(N)C(=O)O
7193,0.11407050847457634,1.838,1.9520705084745764,O=C(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl
7194,0.07855833333333373,1.08,1.0014416666666663,COC(=O)CCS
7195,0.11680290909090951,1.64,1.5231970909090904,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl
7196,0.06260476190476139,1.08,1.0173952380952387,COC1=CC(=O)C(=O)C(C(C)(C)C)=C1
7197,0.1202702702702696,0.992,0.8717297297297304,CCSC(=O)N(CC)CC
7198,0.05240952380952413,1.239,1.186590476190476,CCSC(=O)Cl
7199,0.17490896551724133,1.525,1.3500910344827586,O=[N+]([O-])c1cccc2cn[nH]c12
7200,0.004333750000000358,0.932,0.9363337500000004,COc1cccc(C)c1C
7201,0.006856551724137794,1.002,0.9951434482758622,Cc1cccc(CC#N)c1
7202,0.08918584615384506,1.31,1.3991858461538451,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1
7203,0.08398777777777688,1.063,0.9790122222222231,CCC1(C(C)CC(C)C)C(=O)NC(=O)NC1=O
7204,0.13289999999999935,1.3519999999999999,1.2191000000000005,CCOC(=O)CCCBr
7205,0.10796499999999964,1.0390000000000001,0.9310350000000005,C=COC(=O)CCCCC(=O)OC
7206,0.06996754716981224,1.355,1.2850324528301877,O=C(COc1ccc(Cl)cc1Cl)OCC=CCCl
7207,0.023376000000000063,1.21,1.233376,N#Cc1ccnc2ccccc12
7208,0.013979999999999881,1.7369999999999999,1.72302,O=Cc1ccc(O)c(Br)c1
7209,0.024381875000000552,0.892,0.8676181249999995,CC1(C)CCCC(=O)C1
7210,0.042649999999999744,0.7440000000000001,0.7013500000000004,C=C(C)CCCCCCC
7211,0.07207615384615473,1.26,1.1879238461538453,CCOP(=S)(CC)Sc1ccc(Cl)cc1
7212,0.06980393442623112,1.11,1.040196065573769,CCP(=S)(OC)Sc1ccc(C(C)(C)C)cc1
7213,0.0557782608695645,0.892,0.8362217391304355,CCCCC[Si](OC)(OC)OC
7214,0.013581818181817362,0.975,0.9614181818181826,NCCCOCCOCCCN
7215,0.05654117647058754,0.893,0.8364588235294125,C=CC(=O)OCCCCC
7216,0.07854600000000045,1.56,1.6385460000000005,O=S1(=O)CC(Cl)C(Cl)C1
7217,0.057969230769231106,0.9359999999999999,0.8780307692307688,CCC(=O)CC(C)=O
7218,0.058681454545453704,1.103,1.0443185454545463,CCN(CC)c1nc(NC(C)C)nc(OC)n1
7219,0.03044600000000086,0.919,0.9494460000000009,CCCCCCC(C)C(=O)O
7220,0.11409833333333408,1.567,1.4529016666666659,O=C1C=CC(=O)N1c1cccc(N2C(=O)C=CC2=O)c1
7221,0.10605733333333367,1.314,1.4200573333333337,O=C(O)c1ccc(CO)cc1
7222,0.01921142857142888,1.125,1.1442114285714289,CCOC(=O)c1ccc2ccccc2c1
7223,0.01921142857142888,1.125,1.1442114285714289,CCOC(=O)c1cccc2ccccc12
7224,0.0641280000000004,1.05,1.1141280000000005,COc1ccc(N=Nc2ccc(N(C)C)cc2)cc1
7225,0.06474285714285766,0.866,0.8012571428571423,CCN(CC)CC#N
7226,0.2005827692307689,1.3659999999999999,1.5665827692307688,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
7227,0.11693793103448247,1.5,1.3830620689655175,O=Cc1ccc(O)c([N+](=O)[O-])c1
7228,0.18800137931034455,1.32,1.1319986206896555,N#CSCc1ccccc1
7229,0.025122222222222046,0.782,0.756877777777778,CC=C(C)C=CC=C(C)C
7230,0.03759047619047573,1.537,1.4994095238095242,CC(Br)CCl
7231,0.029590476190475945,1.5290000000000001,1.4994095238095242,CC(Cl)CBr
7232,0.0969066666666667,1.369,1.4659066666666667,N#CC(Cl)Cl
7233,0.005224705882353575,0.98,0.9852247058823536,CC(C)Sc1ccccc1
7234,0.08712499999999934,0.905,0.8178750000000007,CCCCCC=CC=CC(=O)OCC
7235,0.005112258064517317,1.16,1.1548877419354826,CCN(CC)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1
7236,0.11148999999999876,1.35,1.4614899999999988,Nc1ccc2ccccc2c1N=Nc1ccc([N+](=O)[O-])cc1
7237,0.012622500000000647,0.99,1.0026225000000006,CO[Si](C)(OC)c1ccccc1
7238,0.07561913043478308,1.3259999999999998,1.401619130434783,O=Cc1ccc2ccc3cccc4ccc1c2c34
7239,0.1335361702127651,0.871,0.7374638297872349,CN(C)CCN(C)CCN(C)C
7240,0.04463692307692235,1.0090000000000001,1.0536369230769225,CC(O)C#CC(C)O
7241,0.02735428571428611,0.948,0.9753542857142861,CCOO
7242,0.2426989473684209,1.5519999999999998,1.309301052631579,O=[N+]([O-])c1c[nH]cn1
7243,0.2242321739130435,1.44,1.2157678260869564,Cn1cncc1[N+](=O)[O-]
7244,0.07926000000000033,1.82,1.8992600000000004,Brc1nccs1
7245,0.034341818181818695,0.9740000000000001,0.9396581818181814,OCCN1CCCCC1
7246,0.03256000000000081,1.0759999999999998,1.1085600000000007,c1ccc(-c2ccc[nH]2)cc1
7247,0.017450731707316258,1.67,1.6874507317073162,Nc1cnn(-c2ccccc2)c(=O)c1Br
7248,0.0444400000000007,1.006,0.9615599999999993,C=CC1CC2C=CC1C2
7249,0.017559999999999243,0.9440000000000001,0.9615599999999993,C1=CCC2CC=CC2C1
7250,0.09130823529411858,1.41,1.5013082352941185,Cc1ccc(NC2OCC(O)C(O)C2O)cc1
7251,0.023143888888889297,0.8190000000000001,0.7958561111111108,CC(C)C(C)(O)C(C)C
7252,0.040331250000000374,0.8540000000000001,0.8136687499999997,C=CC(OCC)OCC
7253,0.049087272727272424,1.374,1.3249127272727277,Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O
7254,0.17679380952380974,1.534,1.3572061904761903,CON(C)C(=O)Nc1ccc(Br)cc1
7255,0.12392666666666674,1.61,1.4860733333333334,O=[N+]([O-])c1ccc2[nH]c3c([N+](=O)[O-])cccc3c2c1
7256,0.013366666666666305,1.992,2.0053666666666663,O=S(=O)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
7257,0.03261166666666582,0.975,0.9423883333333342,C=CC(=O)OC1CCCCC1
7258,0.1316441666666659,1.018,1.149644166666666,OCCC(O)CO
7259,0.0437888888888891,1.0959999999999999,1.0522111111111108,CC1CC(=O)O1
7260,0.09331102040816397,1.28,1.186688979591836,COP(=S)(OC)Oc1ccc(SC)cc1
7261,0.14987368421052683,1.4069999999999998,1.257126315789473,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])c(Cl)c1
7262,0.07952413793103563,1.256,1.1764758620689644,CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)cc2)cc1
7263,0.006484999999999519,0.765,0.7714849999999995,CC1CCCC(C)(C)C1
7264,0.04572500000000057,0.772,0.7262749999999994,CCCCOCCC
7265,0.04595263157894791,0.721,0.6750473684210521,CCCCC(C)C(C)C
7266,0.04595263157894791,0.721,0.6750473684210521,CCC(CC)CC(C)C
7267,0.048952631578948025,0.7240000000000001,0.6750473684210521,CCCC(C)(CC)CC
7268,0.10204848484848406,0.873,0.7709515151515159,C=CC(=O)OCCCCCCCCCCCCC
7269,0.0556479999999997,1.435,1.3793520000000004,O=[N+]([O-])c1ccc2[nH]c3ccccc3c2c1
7270,0.13495117647058597,1.028,1.162951176470586,CC(C)CCC(C)Nc1ccc(Nc2ccccc2)cc1
7271,0.06169649999999782,0.9279999999999999,0.9896964999999978,CC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1
7272,0.020894736842105965,1.171,1.191894736842106,CCNC(=O)CCC(N)C(=O)O
7273,0.15203043478260847,1.696,1.5439695652173915,ClC(Cl)(Cl)C1CO1
7274,0.0814725925925921,1.511,1.4295274074074078,ClC(Cl)(Cl)CC1CO1
7275,0.11146101694915167,0.9059999999999999,0.7945389830508482,CCCCP(=S)(CCCC)CCCC
7276,0.08833565217391426,1.2670000000000001,1.1786643478260859,CCCCOC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl
7277,0.0776027586206891,1.103,1.0253972413793109,Cc1cccc(NC=O)c1
7278,0.017848000000000308,0.907,0.8891519999999997,C=CCOCCC#N
7279,0.1964164285714296,1.219,1.0225835714285705,COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1
7280,0.2065533333333318,1.31,1.5165533333333319,CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1
7281,0.09812622222222189,1.63,1.531873777777778,CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O
7282,0.020508936170212433,1.3330000000000002,1.3124910638297878,CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2
7283,0.030558709677420026,1.12,1.1505587096774201,Cc1cccc(NO)c1C
7284,0.030558709677420026,1.12,1.1505587096774201,Cc1cccc(C)c1NO
7285,0.030558709677420026,1.12,1.1505587096774201,Cc1ccc(C)c(NO)c1
7286,0.03255870967742025,1.1179999999999999,1.1505587096774201,Cc1cc(O)cc(C)c1N
7287,0.06924377358490541,1.15,1.0807562264150945,CCOP(=S)(CC)Sc1ccccc1C
7288,0.015179999999999527,0.826,0.8411799999999995,CC=CC(C)=O
7289,0.0339583333333342,1.051,1.0849583333333341,Cc1cc(C)c(N)c(C)c1N
7290,0.03563800000000095,1.032,1.067638000000001,Cc1c(C)c(N)c(C)c(C)c1N
7291,0.15720131578947227,1.25,1.4072013157894723,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
7292,0.16378533333333412,1.19,1.353785333333334,CS(=O)(=O)c1ccccc1
7293,0.035218787878788405,1.392,1.4272187878787883,Cc1ccc([N+](=O)[O-])c(C(=O)O)c1
7294,0.19333590361445752,1.62,1.8133359036144576,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
7295,0.19405034482758454,1.14,1.3340503448275844,Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1
7296,0.006755000000000511,1.15,1.1567550000000004,CSc1ccc(O)cc1C
7297,0.08240714285714301,1.012,0.929592857142857,C=CC(=O)OCCOC
7298,0.025511428571428185,1.09,1.1155114285714283,CC(=O)CCCC(=O)O
7299,0.07730634146341275,1.1740000000000002,1.251306341463413,O=C(CCCCC(=O)OCC1CCC2OC2C1)OCC1CCC2OC2C1
7300,0.38116869565217315,2.08,1.698831304347827,Nc1cnn(C2OC(CO)C(O)C2O)c(=O)n1
7301,0.0698488888888884,1.744,1.6741511111111116,BrCC1CO1
7302,0.02144615384615345,1.587,1.5655538461538465,O=Cc1cccc(Br)c1
7303,0.004814999999999792,2.516,2.520815,Brc1cc(Br)c(Br)s1
7304,0.04373750000000065,2.174,2.2177375000000006,Brc1cscc1Br
7305,0.07152666666666707,0.9259999999999999,0.8544733333333329,CC(=O)C(C)(C)C(C)=O
7306,0.0451047826086961,1.1320000000000001,1.1771047826086962,CCCCCC(=O)c1ccc(O)cc1O
7307,0.12333333333333374,1.091,0.9676666666666662,CC(=O)NNC(C)=O
7308,0.12291692307692359,1.4,1.2770830769230763,CCOP(=S)(OCC)SCSc1ccc(Cl)c(Cl)c1
7309,0.08535483870967664,1.057,0.9716451612903233,CCOC(=O)CCCCl
7310,0.10831111111111058,1.12,1.0116888888888895,COC(=O)CCCCl
7311,0.16771311475409667,1.216,1.3837131147540966,COc1c(O)cc2c3c1-c1ccccc1CC3N(C)CC2
7312,0.02374947368421032,1.225,1.2012505263157898,CC(=O)C=Cc1ccc2c(c1)OCO2
7313,0.1175284210526315,1.21,1.3275284210526315,O=C=Nc1cccc2c(N=C=O)cccc12
7314,0.04524874999999928,1.0090000000000001,0.9637512500000008,CC(C)=C1OC(=O)C1(C)C
7315,0.030982608695651948,1.3130000000000002,1.2820173913043482,CC(Cl)(Cl)CCl
7316,0.18831409836065371,1.361,1.5493140983606537,CN1CCc2cc3c(c4c2C1C(O)c1ccccc1-4)OCO3
7317,0.055447619047618635,0.733,0.6775523809523814,CCCC(CCC)CCC
7318,0.09644827586206828,0.877,0.7805517241379317,C=C(C)C(=O)OCCCCCCCCCC
7319,0.04939629629629683,0.89,0.8406037037037032,CN(C)CCCO
7320,0.0033331914893608428,0.899,0.8956668085106392,CCO[Si](C)(CCCN)OCC
7321,0.3383285714285702,1.607,1.9453285714285702,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCO)ccc(NCCO)c21
7322,0.12672606060606006,1.67,1.79672606060606,O=C1CC(Nc2ccc(Cl)cc2Cl)=NN1c1c(Cl)cc(Cl)cc1Cl
7323,0.13425294117647035,1.821,1.6867470588235296,FC(F)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
7324,0.02383157894736887,1.0190000000000001,0.9951684210526313,CCOCCl
7325,0.10900370370370327,0.9990000000000001,0.8899962962962968,C=CCC(CC=C)(C(=O)OCC)C(=O)OCC
7326,0.03397391304347874,0.8959999999999999,0.8620260869565212,C=CN(C)C(C)=O
7327,0.05177777777777837,0.89,0.8382222222222216,C=CN(CC)C(C)=O
7328,0.27993571428571395,1.5730000000000002,1.2930642857142862,CCC(Br)C(=O)OC
7329,0.018250526315789717,1.183,1.2012505263157898,CCOC(=O)c1cc2ccccc2o1
7330,0.051289999999999614,0.91,0.9612899999999996,CCc1ccco1
7331,0.08258400000000066,1.092,1.0094159999999994,OC1C=CCC1
7332,0.06108117647058875,1.22,1.2810811764705887,Cc1cccnc1-n1c(C)nc2ccccc2c1=O
7333,0.01441806451612837,0.862,0.8764180645161284,NCC1CCCCC1
7334,0.043875789473684534,1.107,1.1508757894736845,O=Cc1ccc(-c2ccccc2)cc1
7335,0.017607368421052705,1.275,1.2573926315789472,ClCC1CS1
7336,0.04695263157894791,0.722,0.6750473684210521,CCCCCCC(C)C
7337,0.018409090909091597,0.9540000000000001,0.9724090909090917,CCCCCCc1ccccc1O
7338,0.027473333333334016,0.9740000000000001,1.001473333333334,Cc1cc(O)cc(C(C)C)c1
7339,0.027473333333334016,0.9740000000000001,1.001473333333334,Cc1cccc(C(C)C)c1O
7340,0.10511176470588213,1.34,1.234888235294118,ClCC(CCl)(CCl)CCl
7341,0.06841806451612853,0.8079999999999999,0.8764180645161285,CCC1CCNCC1
7342,0.12666551724138098,0.8590000000000001,0.7323344827586191,CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
7343,0.3891499999999999,1.99,1.60085,O=C1NC(=O)C(O)(O)C(=O)N1
7344,0.01947333333333412,0.982,1.001473333333334,Cc1cc(C)c(O)c(C)c1C
7345,0.05866358974358887,0.878,0.8193364102564111,CCCN(CCC)CCO
7346,0.07830500000000029,1.078,1.1563050000000004,CCNC(C)Cc1cccc(C(F)(F)F)c1
7347,0.0719971428571422,1.178,1.1060028571428577,CCCSP(C)(=S)Oc1ccccc1
7348,0.02277142857142922,0.8240000000000001,0.8012285714285708,C=C(C)CCC(C)=O
7349,0.12392666666666674,1.61,1.4860733333333334,O=[N+]([O-])c1ccc2[nH]c3ccc([N+](=O)[O-])cc3c2c1
7350,0.20265897435897529,1.173,0.9703410256410248,CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC
7351,0.2293636363636371,1.208,0.9786363636363629,CCOP(=O)(OCC)C(SCC)(P(=O)(OCC)OCC)P(=O)(OCC)OCC
7352,0.04493134328358317,1.25,1.2050686567164168,CCCOP(=S)(OCCC)Oc1ccc(S(C)=O)cc1
7353,0.03942222222222269,1.228,1.2674222222222227,Cc1c(O)cccc1Cl
7354,0.7305682022471978,1.36,2.090568202247198,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(OC=O)CC65O)C4)OC3C)OC2C)CC(O)C1O
7355,0.053345454545454696,0.93,0.9833454545454547,Cc1ccc(CCN)cc1
7356,0.036963636363636865,0.9840000000000001,0.9470363636363632,CSCCC=O
7357,0.005562499999999915,1.339,1.3445624999999999,N#CSCCl
7358,0.10626733333333438,1.886,1.9922673333333343,Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2
7359,0.15896000000000043,1.3,1.1410399999999996,O=NN1CC=CCO1
7360,0.04417440000000039,1.659,1.7031744000000004,O=C(O)C(Cl)(Cl)CCl
7361,0.09449433962264231,1.3359999999999999,1.2415056603773575,CCOP(=O)(OCC)Oc1ccc(Cl)cc1Cl
7362,0.020488000000000728,0.965,0.9854880000000007,CC(c1ccccc1)C(C)(C)O
7363,0.043368000000000406,1.008,0.9646319999999996,CC(C)(C)C(=O)Cl
7364,0.0800350684931539,1.268,1.348035068493154,CC(=C(CCOC(=O)C(C)C)SSC(CCOC(=O)C(C)C)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N
7365,0.06753947368420965,0.972,0.9044605263157903,CCOC(=O)C1CCCCC1
7366,0.14540540540540658,1.06,0.9145945945945935,C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C
7367,0.12800470588235346,1.9769999999999999,1.8489952941176464,OCC(CO)(CBr)CBr
7368,0.1339958620689663,1.2919999999999998,1.1580041379310335,COP(=S)(Oc1ccc([N+](=O)[O-])c(C)c1)OC(C)C
7369,0.11438322580645255,1.3019999999999998,1.1876167741935473,COP(=O)(OC)OC(C)=CC(=O)OCc1ccc(Cl)cc1
7370,0.15634285714285656,1.137,0.9806571428571434,CCOP(=O)(OCC)OC(C)=CSC
7371,0.08670499999999981,1.35,1.2632950000000003,COP(=O)(OC)Sc1ccc(Cl)cc1
7372,0.2849575609756092,1.63,1.3450424390243907,O=C(NCCCl)Nc1ncc([N+](=O)[O-])s1
7373,0.0058311111111121194,0.858,0.8638311111111121,C1CCC(CCC2CCCCC2)CC1
7374,0.2001708333333334,1.284,1.0838291666666666,C=C(OP(=O)(OC)OC)P(=O)(OC)OC
7375,0.004373529411765165,0.8340000000000001,0.8296264705882349,C=CC(C)(O)CC(C)C
7376,0.027514285714285158,1.607,1.6345142857142851,FC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
7377,0.07176249999999951,0.9229999999999999,0.8512375000000004,CC(C)(C#N)C(C)(C)C#N
7378,0.31149973333333314,1.35,1.6614997333333332,O=c1oc2cc(-n3nc4ccc5ccccc5c4n3)ccc2cc1-c1ccccc1
7379,0.11696666666666666,1.4180000000000001,1.5349666666666668,COC(=O)NS(=O)(=O)c1ccc(N)cc1
7380,0.010560000000000791,1.161,1.1715600000000008,CN(C)CCNc1ncnc2ccccc12
7381,0.12781411764705908,1.208,1.335814117647059,Cc1c2ccccc2nc2c1ccc1ccccc12
7382,0.22422539682539777,1.273,1.0487746031746021,CCOC(=O)CC(SP(=O)(OC)SC)C(=O)OCC
7383,0.14815280000000097,1.368,1.2198471999999991,COP(=O)(Oc1ccc([N+](=O)[O-])c(C)c1)SC
7384,0.04486833333333351,1.65,1.6051316666666664,N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N
7385,0.007734117647059113,1.109,1.116734117647059,Cc1cc(-c2ccccc2)[nH]n1
7386,0.03401739130434822,1.065,1.0309826086956517,CC(C)=CC(=O)Cl
7387,0.14080538461538472,1.1640000000000001,1.3048053846153849,Cc1cccc2c1ccc1c3ccccc3ccc21
7388,0.11957681159420208,0.86,0.7404231884057979,CCCCCCCCCCCC(=O)N(CC)CC
7389,0.01162647058823496,0.818,0.8296264705882349,CC1(C)COC(C)(C)C1
7390,0.01847333333333412,0.983,1.001473333333334,OCCCCc1ccccc1
7391,0.14492197802197682,1.21,1.3549219780219768,Clc1ccc(N=Nc2ccc(NCCCN3CCCCC3)c3c2CCCC3)cc1
7392,0.0028927999999988074,1.78,1.7828927999999988,ClC1=C(Cl)C2(Cl)C3COCC3C1(Cl)C2(Cl)Cl
7393,0.05044571428571354,1.1420000000000001,1.0915542857142866,CC(O)CN1CC(C)OC1=O
7394,0.020837560975608627,1.173,1.1938375609756087,CCC(COc1ccc(C(C)(C)C)cc1)OS(=O)Oc1ccccc1C
7395,0.06850666666666605,1.169,1.100493333333334,CCCCC(C)Br
7396,0.06850666666666583,1.169,1.1004933333333342,CCCC(Br)CC
7397,0.06720285714285779,1.4,1.3327971428571421,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1
7398,0.03341199999999933,1.1059999999999999,1.0725880000000005,ClCCCOc1ccccc1
7399,0.25850924731182645,1.33,1.5885092473118265,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1
7400,0.03966399999999948,0.95,0.9896639999999994,NC1CCCC(N)C1
7401,0.021910000000000762,1.034,1.0559100000000008,CO[Si](CCC1CCC2OC2C1)(OC)OC
7402,0.027134000000000436,1.82,1.7928659999999996,ClC1=C(Cl)C2(Cl)C=CC1(Cl)C2(Cl)Cl
7403,0.6350334246575418,1.23,1.8650334246575417,CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
7404,0.033673124999999304,0.915,0.8813268750000007,O=C1CCCCCCCCCOCCCCCO1
7405,0.004373529411765165,0.8340000000000001,0.8296264705882349,C=CC(O)CCCCC
7406,0.004846956521739498,1.8,1.7951530434782605,Brc1ccc(Sc2ccc(Br)cc2)cc1
7407,0.1383166666666662,1.53,1.3916833333333338,COC(=O)CCBr
7408,0.12261108910890894,1.024,1.146611089108909,CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O
7409,0.08843999999999941,1.053,1.1414399999999993,O=C(O)C1CCCC1
7410,0.01765000000000061,0.7190000000000001,0.7013499999999995,C=CC(CC)CCC
7411,0.009650000000000492,0.711,0.7013499999999995,CCC=C(C)CC
7412,0.0026500000000005963,0.7040000000000001,0.7013499999999995,C=C(C)C(C)CC
7413,0.003650000000000486,0.705,0.7013499999999995,C=CC(C)(C)CC
7414,0.0186500000000005,0.72,0.7013499999999995,C=CC(C)(C)CCC
7415,0.07810243902438974,0.777,0.6988975609756103,CCCCN(C)CCCC
7416,0.08186291666666579,1.42,1.5018629166666657,FC(F)(F)c1cccc(OCC2CNC(=S)O2)c1
7417,0.19607849056603932,2.12,1.9239215094339608,OCC1OC(n2cnc3c(NO)ncnc32)C(O)C1O
7418,0.21057599999999832,1.306,1.5165759999999984,Cc1ccc2cc3c(c4c2c1CC4)C1OC1c1ccccc1-3
7419,0.1254979439252326,1.161,1.2864979439252326,Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
7420,0.0027838709677425744,1.07,1.0727838709677426,CCOc1ccc(N=O)cc1
7421,0.10154999999999959,1.88,1.7784500000000003,ClC(Cl)=C1C(Cl)(Cl)C(Cl)=C(Cl)C1(Cl)Cl
7422,0.0658307692307687,1.402,1.4678307692307686,ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl
7423,0.07021612903225738,1.143,1.0727838709677426,COc1ccc(C(N)=O)cc1
7424,0.023739230769231345,0.905,0.8812607692307687,CCC(C)(C)OO
7425,0.02528533333333316,2.079,2.053714666666667,Ic1cccs1
7426,0.00428699999999993,1.031,1.0352869999999998,Cc1ccncn1
7427,0.07409793103448314,1.143,1.0689020689655169,O=C1CCCN1CCO
7428,0.0204090909090916,0.9520000000000001,0.9724090909090917,CC(C)c1ccc(C(C)(C)O)cc1
7429,0.09065000000000101,0.792,0.701349999999999,C=CCCCCCCCCCCCCCCCCCC
7430,0.027252941176471146,0.758,0.7307470588235289,C#CCCCCCCC
7431,0.030580999999999303,0.8240000000000001,0.7934190000000008,CC(CCO)CC(C)(C)C
7432,0.016916249999999966,0.892,0.90891625,C=Cc1ccc(CC)cc1
7433,0.3804948387096776,2.374,1.9935051612903225,O=[N+]([O-])c1cc(Br)ccc1Br
7434,0.007391999999999843,1.23,1.2226080000000001,CC(=NNC(=O)c1ccncc1)c1ccco1
7435,1.479206666666667,3.44,1.960793333333333,[O-][n+]1onc2c1c1no[n+]([O-])c1c1no[n+]([O-])c21
7436,0.20736533333333362,1.045,1.2523653333333336,c1ccc2c(c1)NCCN2
7437,0.00499701492537441,1.188,1.1830029850746255,CC1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1
7438,0.024338181818181814,1.655,1.6793381818181818,Nc1c(Cl)c(Cl)cc(Cl)c1Cl
7439,0.06795199999999935,1.3019999999999998,1.2340480000000005,OC(CS)C(O)CS
7440,0.02226270270270403,1.12,1.097737297297296,C#CCOS(=O)OC(CC)COc1ccc(C(C)(C)CC)cc1
7441,0.06381999999999932,0.905,0.8411800000000007,C=CCCCC=CCOC(C)=O
7442,0.126835135135137,0.99,0.863164864864863,CCCCCCCCCCCCCCCCCBr
7443,0.05586249999999937,0.932,0.8761375000000007,C=CCC(C(C)=O)C(C)=O
7444,0.014749999999999375,0.7120000000000001,0.7267499999999995,CCC[Si](C)(C)C
7445,0.06779200000000052,1.396,1.4637920000000004,Fc1cc(F)nc(F)c1
7446,0.1479760000000001,1.64,1.787976,O=S(=O)(Cl)CCl
7447,0.300011034482762,1.42,1.720011034482762,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(-c2ccc(N=NC3C(=O)N(c4ccccc4)N=C3C)c(Cl)c2)cc1Cl
7448,0.004378666666666198,0.833,0.8373786666666662,C=CCC(O)CCC
7449,0.08526633333333455,1.179,1.0937336666666655,C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
7450,0.009133333333332772,0.799,0.8081333333333328,C=CCC1CCCC1
7451,0.030580999999999303,0.8240000000000001,0.7934190000000008,CCCCC(CC)CCO
7452,0.17222588235294123,1.7080000000000002,1.535774117647059,Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
7453,0.028734545454546012,1.23,1.201265454545454,Nc1cc[n+]([O-])cc1
7454,0.07691500000000073,1.073,1.1499150000000007,OCC(Cc1ccccc1)c1ccccc1
7455,0.04374416666666692,0.98,0.9362558333333331,CCCC(=O)NN
7456,0.012851428571428292,1.12,1.1328514285714284,N#CCc1ccc(N)cc1
7457,0.013764081632653413,1.175,1.1887640816326535,CC(C)NNC(=O)COc1ccc(Cl)cc1
7458,0.06531621621621597,1.536,1.601316216216216,O=C(O)CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1
7459,0.17108344370861372,1.11,1.2810834437086138,CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)CCC4(C)C3CCC12C
7460,0.06078000000000028,1.195,1.2557800000000003,CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
7461,0.055553333333332455,0.9279999999999999,0.8724466666666675,CCCCCCCCSCCO
7462,0.15168533333333367,1.05,1.2016853333333337,S=C=NC(c1ccccc1)c1ccccc1
7463,0.0016662499999995362,0.938,0.9363337500000004,COCCc1ccccc1
7464,0.14329551020408204,1.084,1.2272955102040821,c1ccc(-c2cccc(-c3ccccc3)n2)cc1
7465,0.14170076923076924,1.249,1.3907007692307694,COc1ccc(C(=O)CCC(=O)O)c2ccccc12
7466,0.06104304347826006,1.15,1.0889569565217398,CNC(=O)Oc1cccc(C(C)C)c1Cl
7467,0.20668372093023324,1.43,1.2233162790697667,COP(=O)(OC)C(OC(C)=O)=C(Cl)Cl
7468,0.058323243243241674,1.138,1.1963232432432416,CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
7469,0.19550000000000112,1.4280000000000002,1.232499999999999,CCOP(=O)(OC=C(Cl)Cl)OCCCl
7470,0.07770399999999911,1.033,0.9552960000000008,CCCCCCCCS(=O)CCCCl
7471,0.12986941176470512,1.05,0.9201305882352949,CC1(NC(N)=O)CCCC1
7472,0.09001278688524561,1.041,1.1310127868852455,CCCCNCC1COc2cccc(OCC)c2O1
7473,0.03821380952380937,1.6119999999999999,1.5737861904761905,O=CNNc1nc(-c2ccc([N+](=O)[O-])o2)cs1
7474,0.13570229508196618,1.426,1.5617022950819661,CS(=O)(=O)c1ccc(CN(CCO)C(=O)C(Cl)Cl)cc1
7475,0.05963290322580561,1.19,1.1303670967741943,C=CCSC1=NCCS1
7476,0.21763278688524412,1.314,1.5316327868852442,Cc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1
7477,0.012663888888888586,1.429,1.4416638888888886,O=C(C(Cl)Cl)N(CCO)Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
7478,0.2869102702702704,1.709,1.9959102702702705,Nc1ccc(S(=O)(=O)O)cc1C(=O)O
7479,0.1356959223300982,1.179,1.0433040776699019,CCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O
7480,0.10770000000000102,1.31,1.202299999999999,COc1cc(C#N)ccc1OP(=S)(OC)OC
7481,0.0016391304347822544,1.081,1.0826391304347822,Cc1ncsc1C
7482,0.0014725000000004318,1.291,1.2924725000000004,ClCC1OC1CCl
7483,0.14152148148148114,1.89,1.7484785185185188,ClC(=Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(Cl)(Cl)Cl
7484,0.07684000000000046,1.158,1.2348400000000004,Nc1cccc(Oc2ccccc2)c1
7485,0.06042800000000059,1.045,1.1054280000000005,Cc1cccc(Oc2ccccc2)c1
7486,0.03376883720930279,1.3159999999999998,1.3497688372093026,O=[N+]([O-])c1ccc2cc3ccccc3cc2c1
7487,0.10454700000000061,1.093,1.1975470000000006,OCc1ccc(-c2ccccc2)cc1
7488,0.08853111111111045,1.092,1.0034688888888896,CC(C)(C)C1=CC(=O)C=CC1=O
7489,0.38513036363636166,1.22,1.6051303636363616,CC(C(O)CCC(C)(C)O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
7490,0.0742848648648653,1.416,1.4902848648648652,Nc1cccc2c(Cl)ccc(Cl)c12
7491,0.02988153846153918,0.904,0.9338815384615392,CC(C)(C)c1ccc2c(c1)C(C)(C)CC2
7492,0.14470624999999981,1.712,1.5672937500000002,ClC(Cl)(Cl)CC(Cl)(Cl)Cl
7493,0.13531304347826023,1.032,0.8966869565217398,COCCOCCOCCOC(C)=O
7494,0.01777729729729738,1.672,1.6542227027027026,FC(F)(F)c1nc2c(Cl)c(Cl)ccc2[nH]1
7495,0.0964390243902431,0.883,0.7865609756097569,CCOC(CN(C)C)OCC
7496,0.11135102040816247,0.884,0.7726489795918375,CCOC(CN(CC)CC)OCC
7497,0.16024666666666398,1.55,1.389753333333336,COc1cc(N=Nc2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1N(CCOC(C)=O)CCOC(C)=O
7498,0.05068275862069016,0.845,0.7943172413793098,C=COCCN(C)C
7499,0.17721244444444517,1.15,1.327212444444445,CCCCNS(=O)(=O)c1ccccc1
7500,0.08662399999999804,1.52,1.433376000000002,O=C(O)c1cc(N=Nc2ccc(-c3ccc(N=Nc4ccc(N=Nc5ccc(O)c(C(=O)O)c5)c5cc(S(=O)(=O)O)ccc45)cc3)cc2)ccc1O
7501,0.04002555555555576,1.11,1.1500255555555559,O=C=NCc1cccc(CN=C=O)c1
7502,0.008436923076923675,0.9329999999999999,0.9245630769230763,OCC1CCCC1
7503,0.0718615384615382,1.052,1.1238615384615382,C=C[N+](=O)[O-]
7504,0.25377957446808574,1.375,1.6287795744680857,COc1ccc(CC(N)C(=O)O)cc1C(=O)O
7505,0.0696488372093036,0.997,0.9273511627906964,CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC
7506,0.08852842105263092,1.5,1.411471578947369,CN1CN(CC(=O)O)CSC1=S
7507,0.1415405405405401,1.328,1.18645945945946,CCCCOC(=O)C(Cl)(Cl)Cl
7508,0.1339482352941186,1.3,1.1660517647058815,CCOP(=S)(OCC)SC1CCOC1=O
7509,0.032265454545454375,1.219,1.1867345454545457,O=C(C=Cc1ccccc1)NO
7510,0.0029543478260862788,1.135,1.1320456521739137,CN1CCC(c2c[nH]c3ccccc23)C1
7511,0.005055000000000032,1.536,1.530945,Fc1ccc2nc(C(F)(F)F)[nH]c2c1
7512,0.012637714285714807,1.83,1.8173622857142853,FC(F)(F)c1nc2cc(Br)ccc2[nH]1
7513,0.02955764705882369,1.52,1.4904423529411763,N#Cc1ccc2[nH]c(C(F)(F)F)nc2c1
7514,0.002213529411765114,1.536,1.5382135294117651,Nc1ccc2nc(C(F)(F)F)[nH]c2c1
7515,0.003009361702127178,1.24,1.2369906382978728,CC(C)(C)c1ccc2nc(C(F)(F)F)[nH]c2c1
7516,0.09918440677965945,1.255,1.3541844067796593,O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccccc1
7517,0.16346875000000027,1.788,1.6245312499999998,CCOC(=O)C(Br)CBr
7518,0.08397565217391367,1.082,1.1659756521739137,CCc1cc2ccccc2c2ccccc12
7519,0.03592499999999976,1.015,1.0509249999999997,O=CC=CC=O
7520,0.23158666666666772,2.197,1.9654133333333323,CCC(Br)(Br)CBr
7521,0.01942833333333338,1.15,1.1694283333333333,Cc1ccnc(Cl)c1
7522,0.061751999999999585,1.212,1.2737519999999996,C=CS(C)(=O)=O
7523,0.0012753333333326289,1.3030000000000002,1.3017246666666675,CS(=O)C(C)(C)C(=O)O
7524,0.13457714285714273,1.555,1.4204228571428572,O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12
7525,0.022494285714285245,1.0190000000000001,0.9965057142857149,C=C(C)C(=O)OCCc1ccccc1
7526,0.1275973684210534,1.5219999999999998,1.6495973684210532,CS(=O)(=O)Oc1ccc(Cl)cc1Cl
7527,0.07600285714285493,0.86,0.9360028571428549,CCCCC(CC)CNCC(C)(N)CNCC(CC)CCCC
7528,0.04186666666666716,1.16,1.201866666666667,S=C=NCCN=C=S
7529,0.18082285714285606,1.36,1.5408228571428562,COc1ccc2c3c1OC1C(OC(=O)c4cccnc4)C=CC4C(C2)N(C)CCC341
7530,0.20012851063829729,1.365,1.5651285106382973,CNC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1
7531,0.21624193548387183,1.256,1.0397580645161282,CCOP(=S)(OCC)OP(=S)(OCC)OCC
7532,0.11530711864406884,1.25,1.1346928813559312,CCOC(=O)C(SP(=O)(OC)OC)c1ccccc1
7533,0.05954000000000148,1.67,1.6104599999999984,O=C(NN=CC(O)C1OC(=O)C(O)C1O)c1ccncc1
7534,0.056170361445782024,1.095,1.151170361445782,CCOC(=O)C1(c2ccccc2)CCN(CCOCc2ccccc2)CC1
7535,0.10345405405405406,1.2830000000000001,1.3864540540540542,Nc1ccc2oc3ccccc3c2c1
7536,0.07301172413793044,1.446,1.3729882758620695,Nc1cccc([N+](=O)[O-])c1N
7537,0.05793999999999966,1.239,1.1810600000000004,COC(=O)C(C#N)=Cc1ccco1
7538,0.1407400000000003,1.141,1.2817400000000003,CCc1c2ccccc2cc2c1ccc1ccccc12
7539,0.1954835294117645,1.729,1.5335164705882356,O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)cc1Cl
7540,0.0809434782608689,0.8390000000000001,0.7580565217391312,CCCCCCCCSCC
7541,0.07120083333333183,1.12,1.191200833333332,Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
7542,0.004666666666666153,0.73,0.7346666666666661,C=CCCCCC=C
7543,0.014375652173913456,0.867,0.8526243478260865,CCN(O)CC
7544,0.13620090909090865,1.047,1.1832009090909086,O=C(O)C1CCC1
7545,0.061171071428570256,1.268,1.3291710714285703,COc1cc(OC)c2c(=O)c3cc(OC)ccc3oc2c1
7546,0.12086666666666601,1.0270000000000001,1.1478666666666661,CC=CC(=O)O
7547,0.01948500000000042,0.752,0.7714850000000004,CC1CCC(C)C(C)C1C
7548,0.025143888888889188,0.821,0.7958561111111108,CC(C)CCC(C)(C)O
7549,0.03243999999999936,1.0490000000000002,1.0814399999999995,NCc1ccccn1
7550,0.019439999999999458,1.062,1.0814399999999995,NCc1cccnc1
7551,0.016439999999999566,1.065,1.0814399999999995,NCc1ccncc1
7552,0.10718923076922904,1.115,1.222189230769229,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
7553,0.12195578947368446,1.47,1.3480442105263155,COP(=S)(OC)SCSc1cc(Cl)ccc1Cl
7554,0.032063333333334665,1.127,1.0949366666666653,CCN(CC)CCSC(=O)N(c1ccccc1)c1ccccc1
7555,0.11709629629629581,1.119,1.0019037037037042,CSC(=S)N(C)C
7556,0.04953698630136838,1.26,1.3095369863013684,CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C
7557,0.07639999999999869,1.6,1.6763999999999988,O=Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O
7558,0.07458666666666569,1.32,1.3945866666666658,O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
7559,0.02765924050633095,1.0590000000000002,1.0313407594936692,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
7560,0.0719426415094333,1.115,1.0430573584905667,CC(C)OC(=O)c1cncc(C(=O)OC(C)C)c1
7561,0.0729938888888888,1.79,1.8629938888888888,O=S1(=O)CC(Cl)(Cl)C(Cl)(Cl)C1
7562,0.020218787878788502,1.4069999999999998,1.4272187878787883,O=C(O)Cc1ccccc1[N+](=O)[O-]
7563,0.058545263157894656,1.3630000000000002,1.4215452631578949,Clc1cc(Cl)nc(-c2ccccc2)n1
7564,0.04780749999999978,1.354,1.3061925000000003,O=[N+]([O-])c1ccnc2ccccc12
7565,0.015573333333332995,1.426,1.441573333333333,O=S1OCCO1
7566,0.10587999999999942,0.9670000000000001,0.8611200000000007,CC(=O)CCC(=O)OCC(C)C
7567,0.012952941176471056,0.9179999999999999,0.9050470588235289,CC1(O)CCCCCC1
7568,0.026859999999999884,1.641,1.6141400000000001,Clc1cc(Cl)nc(Cl)n1
7569,0.12503319148936076,1.2329999999999999,1.1079668085106391,C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1
7570,0.052785957446807696,1.023,0.9702140425531922,CCC(C)c1ccccc1OC(=O)NC
7571,0.028955555555555956,0.951,0.922044444444444,CC1CCCNC1=O
7572,0.0016500000000004844,0.703,0.7013499999999995,C=CCC(C)CC
7573,0.21438088235293917,1.155,1.3693808823529392,CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O
7574,0.12070399999999792,1.073,1.1937039999999979,CCCC(c1cc(C)cc(C)c1O)c1cc(C)cc(C)c1O
7575,0.08738258064516169,0.99,0.9026174193548383,CC(C)N1CCCC1=O
7576,0.24754750000000092,1.324,1.0764524999999991,CCOP(=S)(OCC)SCSCSP(=S)(OCC)OCC
7577,0.028508750000000083,1.6219999999999999,1.5934912499999998,Nc1nnc(-c2ccc([N+](=O)[O-])o2)o1
7578,0.051196734693877755,1.33,1.2788032653061223,O=P1(NCCCl)OCCCN1CCCl
7579,0.03291428571428545,1.551,1.5180857142857145,O=CC(Cl)=C(Cl)Cl
7580,0.018515000000000503,0.79,0.7714849999999995,CC(C)CC1CCCC1
7581,0.07240750000000018,1.276,1.3484075000000002,FC(F)(F)c1cccnc1
7582,0.02893999999999952,1.357,1.3280600000000005,O=[N+]([O-])c1ccc2cccc3c2c1CC3
7583,0.07869700000000024,1.6269999999999998,1.705697,O=C(O)Cn1c(=O)sc2cccc(Cl)c21
7584,0.10729333333333257,1.02,0.9127066666666674,CCCCN(CCCCO)N=O
7585,0.022431999999998675,1.1909999999999998,1.2134319999999985,COc1ccc2c(=O)c(C)c(C)oc2c1CN1CCOCC1
7586,0.20251594202898682,1.225,1.0224840579710133,CC(C)OP(=O)(OC(C)C)OP(=S)(CCl)OC(C)C
7587,0.06842885245901464,1.205,1.2734288524590147,O=C(O)CCC(=O)OCCCCCc1ccc(Cl)cc1
7588,0.19860999999999862,1.17,1.3686099999999985,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2
7589,0.12551631578947264,1.03,0.9044836842105274,CCC1(NC(N)=O)CCCC1
7590,0.2522614084507031,1.4280000000000002,1.6802614084507033,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
7591,0.17722352941176478,1.423,1.6002235294117648,FC(F)OC(F)(F)F
7592,0.02225789473684292,0.8,0.822257894736843,C=CC(=O)NCCCN(C)C
7593,0.055969230769231326,0.934,0.8780307692307687,CCCC(=O)C(C)=O
7594,0.00032896551724204137,0.768,0.767671034482758,CC(N)C(C)(C)C
7595,0.16332434782608685,1.36,1.1966756521739133,CN(N=O)C(=O)c1ccccc1C(=O)N(C)N=O
7596,0.10129230769230824,1.01,0.9087076923076918,COCCC(=O)OC
7597,0.2834000000000012,1.4040000000000001,1.120599999999999,COP(=S)(OC)SCSCCOC(N)=O
7598,0.12062888888888978,0.9390000000000001,1.0596288888888898,CC1=CCC2C3C(C(C)C)CCC2(C)C13
7599,6.0210526313775325e-05,0.863,0.8630602105263138,CCCCC(CC)CNCC(C)(N)CN(C)CC(CC)CCCC
7600,0.15571659574468177,1.78,1.6242834042553183,CCCC(=O)Oc1c(Br)cc(C#N)cc1Br
7601,0.2016900000000008,1.81,1.6083099999999992,CCCCCCCC(=O)Oc1c(I)cc(C#N)cc1I
7602,0.07563218390804516,1.151,1.2266321839080452,CCc1ccccc1OP(=O)(Oc1ccccc1CC)Oc1ccccc1CC
7603,0.07263218390804504,1.1540000000000001,1.2266321839080452,Cc1ccc(OP(=O)(Oc2ccc(C)cc2C)Oc2ccc(C)cc2C)c(C)c1
7604,0.230409302325582,1.588,1.357590697674418,COP(=O)(OC)OC(Cl)C(Cl)(Cl)Cl
7605,0.06199000000000021,1.409,1.4709900000000002,Nc1ccc(F)c(F)c1F
7606,0.5801341818181833,2.43,1.8498658181818168,Nc1nc(=O)c2[nH]c(=O)n(C3OC(CO)C(O)C3O)c2[nH]1
7607,0.024515000000000398,0.7959999999999999,0.7714849999999995,CC(C)C1CCCC1
7608,0.011081818181818637,0.831,0.8199181818181813,CCCSC
7609,0.03988666666666729,0.935,0.9748866666666673,CC1CCc2ccccc2C1
7610,0.3362966101694911,1.24,1.576296610169491,CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C
7611,0.05157230769230714,1.38,1.3284276923076928,ClC1OCCOC1Cl
7612,0.08555999999999897,1.32,1.405559999999999,CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
7613,0.05409173913043519,1.236,1.2900917391304352,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
7614,0.11137642857142915,0.986,1.0973764285714291,CC1(C)CC(C)(c2ccccc2)c2ccccc21
7615,0.06017999999999979,0.7809999999999999,0.8411799999999997,C=CCOC=C
7616,0.09962727272727312,1.131,1.2306272727272731,C#CC(O)(c1ccccc1)c1ccccc1
7617,0.46478104166666645,1.54,2.0047810416666665,COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O
7618,0.26373103448275703,1.239,1.5027310344827571,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
7619,0.05399411764705819,1.255,1.2010058823529417,CNC(=O)Oc1ccccc1Cl
7620,0.0014999999999996128,1.216,1.2145000000000004,COC(=O)c1ccc(O)c(OC)c1
7621,0.04385499999999931,1.095,1.0511450000000007,CCOC(=O)c1ccc(OC)c(OC)c1
7622,0.02637600000000062,0.893,0.8666239999999994,CC(O)COC(C)C
7623,0.2336520000000013,1.8840000000000001,1.6503479999999988,O=C(CBr)Nc1cc([N+](=O)[O-])ccc1O
7624,0.014275882352940528,1.5019999999999998,1.4877241176470593,ClCc1cc(Cl)c(Cl)cc1Cl
7625,0.033876874999999806,2.782,2.748123125,Brc1sc(Br)c(Br)c1Br
7626,0.11885548387096745,1.652,1.5331445161290325,O=[N+]([O-])c1cccc(CBr)c1
7627,0.11885548387096723,1.652,1.5331445161290327,O=[N+]([O-])c1ccccc1CBr
7628,0.06674068965517255,1.473,1.5397406896551726,NCc1ccc(Br)cc1
7629,0.10504242424242238,1.127,1.2320424242424224,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
7630,0.030097500000000443,0.8290000000000001,0.7989024999999996,CCC(O)C(C)(C)C
7631,0.03754555555555661,1.004,1.0415455555555566,OCC1CCCC(CO)C1
7632,0.057299534883720304,1.046,0.9887004651162797,CNC(=O)Oc1ccc(C)c(C)c1C
7633,0.00011513513513428109,1.003,1.0028848648648656,CC(C)(C)c1ccc(Cl)cc1
7634,0.004841052631579412,1.229,1.2338410526315795,CC(C)(C)c1ccc(Br)cc1
7635,0.10798666666666756,0.9670000000000001,1.0749866666666676,c1ccc(C2CCCNC2)cc1
7636,0.13173939393939316,1.3769999999999998,1.2452606060606066,CC(C)OC(=O)C(Cl)(Cl)Cl
7637,0.0035999999999997145,0.905,0.9014000000000003,CC(C)(C)c1ccncc1
7638,0.09083000000000041,1.092,1.0011699999999997,C=CC1OCCO1
7639,0.10180150943396105,1.3419999999999999,1.443801509433961,O=[N+]([O-])c1ccc2c(ccc3c4ccccc4ccc23)c1
7640,0.06042800000000059,1.045,1.1054280000000005,Cc1ccccc1Oc1ccccc1
7641,0.06722588235294169,1.495,1.4277741176470584,Nc1nncs1
7642,0.03878083333333382,0.975,0.9362191666666662,CCOCC1CO1
7643,0.05084137931034516,0.878,0.9288413793103452,C=CC[Si](C)(C)Cl
7644,0.055447619047618635,0.733,0.6775523809523814,CCCC(C)(C)CC(C)C
7645,0.054447619047618634,0.732,0.6775523809523814,CCCCC(C)CC(C)C
7646,0.22699245283018943,1.13,0.9030075471698105,O=C=NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O
7647,0.0016500000000004844,0.703,0.7013499999999995,C=CC(CC)CC
7648,0.01364857142857201,0.895,0.881351428571428,CC1CCC(C)C1=O
7649,0.0027070967741943397,0.91,0.9072929032258057,NCCCCCCO
7650,0.0073499999999994126,0.6940000000000001,0.7013499999999995,CC=CCCC
7651,0.15968166666666672,1.567,1.7266816666666667,O=C(Cl)c1cccc(S(=O)(=O)Cl)c1
7652,0.09860656250000055,1.028,0.9293934374999995,CCCCOC(=O)C1CCC(C(=O)OCCCC)C1
7653,0.08668437500000081,1.396,1.4826843750000007,O=C(O)C1CCC(C(=O)O)C1
7654,0.046649999999999636,0.748,0.7013500000000004,CCC(C)CCC=C(C)C
7655,0.06258000000000108,0.799,0.8615800000000011,CC(C)(C)NCCNC(C)(C)C
7656,0.31277714285714153,1.449,1.7617771428571416,COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
7657,0.24845276595744492,1.088,1.336452765957445,Cc1cc(Cc2cc(C)cc(C3CCCCC3)c2O)c(O)c(C2CCCCC2)c1
7658,0.06274270270270255,1.2770000000000001,1.2142572972972976,Cc1ccccc1N1C(=O)C=CC1=O
7659,0.2893386666666682,0.95,1.2393386666666681,NCCNCCNCCNCCNCCN
7660,0.024473333333334124,0.977,1.001473333333334,CCCCc1cccc(O)c1
7661,0.14428636363636305,1.1179999999999999,0.9737136363636368,C=CC(=O)OCCOCCOC(=O)C=C
7662,0.09510476190476158,1.0390000000000001,0.9438952380952386,C=COC(=O)CCCCC(=O)OC=C
7663,0.03902000000000028,1.075,1.0359799999999997,CC=CC=CC(=O)NO
7664,0.011533124999999478,1.044,1.0324668750000006,COCC(=O)c1ccccc1
7665,0.037186206896552276,0.804,0.7668137931034478,C#CCN(CC)CC
7666,0.10710800000000087,1.33,1.2228919999999992,CCOP(=S)(CCl)Oc1ccc(C#N)cc1OC
7667,0.19502571428571436,1.27,1.4650257142857144,Cc1ccc(S(=O)(=O)N=C=O)cc1
7668,0.042717714285713804,1.056,1.0132822857142862,C=CN(C(C)=O)c1ccccc1
7669,0.04021904761904782,1.055,1.0147809523809521,CC(=O)C(C)Cl
7670,0.041912000000001504,1.3130000000000002,1.2710879999999987,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
7671,0.14517948717948692,1.374,1.2288205128205132,CC(C)SSC(Cl)C(Cl)Cl
7672,0.00470461538461453,0.997,0.9922953846153855,c1ccc(N2CCCCC2)cc1
7673,0.03671000000000035,0.998,0.9612899999999996,O=C1CC=CCC1
7674,0.2584234042553186,1.76,1.5015765957446814,Nc1ncnc2c1ncn2C1CCC(CO)O1
7675,0.00027608695652192594,1.4709999999999999,1.470723913043478,O=[N+]([O-])c1cc(-c2ccccc2)cc([N+](=O)[O-])c1O
7676,0.0014242105263146954,1.002,1.0005757894736853,NCCN(CCN)CCN
7677,0.08193279999999925,1.06,0.9780672000000008,CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
7678,0.08900000000000019,1.23,1.1409999999999998,CC1CC(=O)OC1=O
7679,0.1346880000000017,1.335,1.2003119999999983,BrCCCCCCCCCCBr
7680,0.15542978723404188,1.127,0.9715702127659581,CCCSP(=O)(OC)SCCC
7681,0.16350204081632602,1.161,0.997497959183674,CCCSP(=S)(OC)SCCC
7682,0.047477647058822736,1.2209999999999999,1.1735223529411771,CN(C(N)=S)c1ccccc1
7683,0.10345405405405406,1.2830000000000001,1.3864540540540542,Nc1ccc2c(c1)oc1ccccc12
7684,0.06338260869565238,1.047,0.9836173913043476,COC(=O)CCC#N
7685,0.17948516129032255,1.55,1.3705148387096775,N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
7686,0.05644761904761875,0.7340000000000001,0.6775523809523814,CCCCCC(C)(C)CC
7687,0.03132307692307745,0.833,0.8016769230769225,CCCSCC
7688,0.09362479999999951,1.4,1.3063752000000004,O=C(NP(=O)(N1CC1)N1CC1)c1ccccc1
7689,0.11959285714285639,1.188,1.0684071428571436,CNC(=O)C(Cl)C(C)=O
7690,0.035608499999999155,0.884,0.8483915000000009,CCCCCCCC#CCO
7691,0.19581875000000015,1.695,1.49918125,O=C(OC(=O)C(Cl)Cl)C(Cl)Cl
7692,0.006515000000000493,0.778,0.7714849999999995,CC1CCCCCC1
7693,0.015532000000000767,0.922,0.9375320000000008,CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
7694,0.11317142857142826,1.44,1.3268285714285717,C=C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O
7695,0.054941403508772746,1.11,1.1649414035087728,CCSc1nc(NC(C)C)nc(NC(C)C)n1
7696,0.8020565714285721,1.1561,1.958156571428572,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
7697,0.21861255813953795,1.839,2.057612558139538,CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1
7698,0.11397041666666574,1.0959999999999999,0.9820295833333341,CCOC(=O)C1(C(=O)OCC)CCCC1
7699,0.020303529411765275,1.054,1.0743035294117653,CC(CO)Oc1ccccc1
7700,0.02313749999999959,0.853,0.8761374999999996,CC=CC=O
7701,0.10878378378378306,0.883,0.774216216216217,CCC(C)C(CC)C(N)=O
7702,0.11174926829268328,1.208,1.3197492682926832,Nc1cccc2c1ccc1ccccc12
7703,0.0542217647058818,1.0390000000000001,0.9847782352941183,COc1cc(C)cc(OC)c1
7704,0.049702000000000246,0.975,0.9252979999999997,C#CC(O)CC
7705,0.6882377777777782,2.25,1.5617622222222218,NC(N)=S(=O)=O
7706,0.12312799999999968,1.568,1.4448720000000004,CC(O)COC(=O)CBr
7707,0.06975818181818139,1.208,1.2777581818181813,CC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
7708,0.04603013698630021,0.816,0.7699698630136997,CCCCCCCCCCCCCCCCCN
7709,0.007623999999998521,1.15,1.1576239999999984,CCCCNP(=S)(OCC)Sc1ccccc1
7710,0.07140097560975645,1.5,1.5714009756097564,Clc1cccc(Cl)c1N=C1NCCN1
7711,0.11317066666666631,1.8969999999999998,1.7838293333333335,O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c12
7712,0.11317066666666631,1.8969999999999998,1.7838293333333335,O=[N+]([O-])c1c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc2c1Cl
7713,0.04327999999999932,1.078,1.1212799999999994,CC(O)c1ccco1
7714,0.025143888888889188,0.821,0.7958561111111108,CCCC(O)C(C)(C)C
7715,0.05481111111111037,0.856,0.8011888888888896,C=COCCOCCCC
7716,0.022920000000000718,1.44,1.4629200000000007,O=C(O)CCCCCBr
7717,0.10767384615384668,1.742,1.6343261538461533,O=[N+]([O-])c1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1
7718,0.01952000000000087,2.136,2.1164799999999993,FC(F)(F)c1nc2c(Br)ccc(Br)c2[nH]1
7719,0.02608923076923042,0.9059999999999999,0.9320892307692303,CCCc1ccco1
7720,0.0817869565217384,0.883,0.8012130434782616,C=CCOC(=O)CCCCCCC
7721,0.058186206896552184,0.825,0.7668137931034478,CC#CN(CC)CC
7722,0.3761176595744704,1.92,2.2961176595744703,CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C42Cl
7723,0.07673411764705951,1.04,1.1167341176470595,c1ccc(Cn2ccnc2)cc1
7724,0.2816800000000006,1.57,1.2883199999999995,CNC(N)=N[N+](=O)[O-]
7725,0.13215813953488298,0.938,0.805841860465117,CCCCC(CC)COC(N)=O
7726,0.09276914285714355,1.3119999999999998,1.4047691428571434,O=C(CCl)c1ccc(Cl)cc1Cl
7727,0.1081761904761902,1.157,1.0488238095238098,CC(=O)O[Si](C)(OC(C)=O)OC(C)=O
7728,0.07681176470588158,0.961,0.8841882352941184,CC(C)SSC(C)C
7729,0.05607249999999997,0.9790000000000001,0.9229275000000001,CCCS(=O)CCC
7730,0.009484999999999522,0.762,0.7714849999999995,CC1CCCC1(C)C
7731,0.011586666666667078,1.39,1.401586666666667,Nc1ncnc2c1ncn2Cc1ccccc1
7732,0.012742127659574054,1.45,1.437257872340426,Nc1c2ncn(Cc3ccccc3)c2nc[n+]1[O-]
7733,0.10849062499999917,0.866,0.7575093750000008,CCCCCCCOC(=O)CCCCCCC
7734,0.15379523809523743,1.136,0.9822047619047625,CC(=O)OCCSCCOC(C)=O
7735,0.023550000000000404,1.082,1.0584499999999997,CCC(C)(Cl)Cl
7736,0.04228057971014376,1.21,1.2522805797101437,O=P(Oc1ccccc1)(Oc1ccccc1)OC1CCCCC1
7737,0.14809041095890318,1.3869999999999998,1.2389095890410966,CCCCCCCI
7738,0.07150666666666594,1.172,1.100493333333334,CCCC(C)(C)Br
7739,0.08092437499999972,1.247,1.1660756250000004,CN(C(=O)Cl)c1ccccc1
7740,0.06412312499999917,1.3090000000000002,1.244876875000001,OCCCCCCBr
7741,0.0055149999999996036,0.777,0.7714850000000004,CCCC1CCCC(C)C1
7742,0.15737699115044435,1.206,1.0486230088495556,CCCCCCCCCCCCI
7743,0.029514999999998848,0.8009999999999999,0.7714850000000011,CCCCCCC1CCCCC1
7744,0.3728870588235299,0.8809999999999999,1.2538870588235298,Cc1cc(Cl)c2ccccc2n1
7745,0.0646720930232565,1.1159999999999999,1.1806720930232564,Nc1ccc(C=Cc2ccccc2)cc1
7746,0.009075294117646626,0.8959999999999999,0.9050752941176465,CC(C)N1CCNCC1
7747,0.03763000000000072,1.0590000000000002,1.0213699999999994,NN1CCOCC1
7748,0.026258823529411446,1.11,1.1362588235294115,SCCCl
7749,0.14570192307692387,1.206,1.3517019230769238,O=C(O)C(O)(c1ccccc1)C1CCCCC1
7750,0.04560000000000042,0.98,0.9343999999999996,CC#CC(=O)OCC
7751,0.3666349999999994,1.48,1.1133650000000006,CN(C)N=Nc1[nH]cnc1C(N)=O
7752,0.01783692307692375,0.9990000000000001,1.0168369230769239,CCCCOc1ccc(N)cc1
7753,0.14124000000000092,1.002,1.143240000000001,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
7754,0.02153111111111028,1.025,1.0034688888888896,CCCC(=O)Oc1ccccc1
7755,0.6996581818181823,0.902,1.6016581818181823,NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O
7756,0.0400793333333338,0.98,0.9399206666666662,O=COC1CCCCC1
7757,0.08021333333333258,1.45,1.3697866666666674,CC1COC(C(Cl)(Cl)Cl)O1
7758,0.13354999999999928,0.968,0.8344500000000007,CCOCCOCCOCCOCCOCC
7759,0.024431111111110626,1.028,1.0524311111111107,N#CC=Cc1ccccc1
7760,0.005809677419355674,1.063,1.0688096774193556,CC1(C)OCC(CCl)O1
7761,0.08986499999999964,1.556,1.4661350000000004,ClCC1COC(C(Cl)(Cl)Cl)O1
7762,0.13882769230769276,1.1909999999999998,1.3298276923076926,Nc1ccc(-c2ccccc2)cc1O
7763,0.02872949999999941,1.0090000000000001,0.9802705000000007,COC(C=Cc1ccccc1)OC
7764,0.07870399999999955,1.016,0.9372960000000005,C=CC(=O)OCCC[Si](OC)(OC)OC
7765,0.07926580645161097,1.088,1.167265806451611,CCCCC(CC)COC(=O)c1ccccc1C(=O)O
7766,0.052673488372093846,1.104,1.156673488372094,CCCCSCCC(N)C(=O)O
7767,0.07654117647058745,0.9129999999999999,0.8364588235294125,CC(C)C(=O)C(=O)C(C)C
7768,0.2036680000000004,1.25,1.4536680000000004,Cc1cccc(C)c1Nc1ncccc1C(=O)O
7769,0.12883840000000069,1.1420000000000001,1.0131615999999994,O=CN1CCOCC1
7770,0.002115135135134283,1.005,1.0028848648648656,Cc1ccc(C(C)C)cc1Cl
7771,0.06478787878787806,0.9329999999999999,0.8682121212121219,CCCCCCN=C=S
7772,0.0755027027027021,1.046,0.970497297297298,CC(C)C(=O)Nc1ccccc1
7773,0.13503090909090942,1.88,1.7449690909090905,O=C1OC(OC2OC(=O)C(Cl)=C2Cl)C(Cl)=C1Cl
7774,0.03717999999999888,1.235,1.272179999999999,O=C(C=Cc1ccccn1)OCCN1CCN(c2ccc(Cl)cc2)CC1
7775,0.096104999999999,1.48,1.576104999999999,Cc1cc(Cl)cc(Sc2cc(Cl)cc(C)c2O)c1O
7776,0.06402857142857088,0.9990000000000001,0.9349714285714292,CO[Si](CCCS)(OC)OC
7777,0.005663448275861516,1.24,1.2343365517241385,COc1cc(C#N)ccc1O
7778,0.29351157894736835,1.66,1.9535115789473683,O=c1c2ccc3c4c(ccc(c24)c2nc4ccccc4n12)c(=O)n1c2ccccc2nc31
7779,0.3787290624999986,1.27,1.6487290624999986,O=C(O)CCC1(CCC(=O)O)c2ccccc2-c2ccccc21
7780,0.09488379310344697,1.126,1.2208837931034469,N#CCCC1(CCC#N)c2ccccc2-c2ccccc21
7781,0.009261052631578393,0.93,0.9392610526315784,N#CC1CCC1
7782,0.027473333333334016,0.9740000000000001,1.001473333333334,Cc1ccc(O)c(C(C)C)c1
7783,0.04700000000000015,1.188,1.1409999999999998,C=CC1COC(=O)O1
7784,0.952391428571429,2.668,3.620391428571429,O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Br)c(Br)c(Br)c(Br)c21
7785,0.06393999999999922,1.092,1.0280600000000009,O=C1CCC2CCCCC2O1
7786,0.08286923076922992,0.838,0.75513076923077,CC(=O)CCCC(C)CCC=C(C)C
7787,0.08708235294117583,0.9470000000000001,0.8599176470588242,COC(C)CCOC(C)=O
7788,0.020575999999999928,1.094,1.0734240000000002,c1ccc(CC2CO2)cc1
7789,0.06952666666666718,0.924,0.8544733333333329,CC(=O)CC(C)C(C)=O
7790,0.057969230769231106,0.9359999999999999,0.8780307692307688,CCC(=O)C(=O)CC
7791,0.04260333333333377,1.107,1.0643966666666662,CCC1COC(=O)O1
7792,0.029376000000000513,0.8959999999999999,0.8666239999999994,CC(C)COCCO
7793,0.07136756756756801,0.77,0.698632432432432,CCCCN(CC)CC
7794,0.05251500000000209,0.8240000000000001,0.771484999999998,CCCCCCCCCCCCCCCCCCC1CCCCC1
7795,0.0468666666666685,0.855,0.8081333333333315,CCCCCCCCCCCCCCCCCCc1ccccc1
7796,0.061154166666665954,0.8540000000000001,0.7928458333333341,CC(C)OC(OC(C)C)OC(C)C
7797,0.15267649122806914,1.357,1.5096764912280691,Cc1ccc(S(=O)(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
7798,0.014166153846154272,0.98,0.9658338461538457,COC1CCC=CO1
7799,0.027024489795918205,1.287,1.2599755102040817,O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1
7800,0.009349999999999414,0.6920000000000001,0.7013499999999995,CC=CC(C)C
7801,0.0052217647058816485,0.99,0.9847782352941183,COc1cccc(C)c1OC
7802,0.06493230769230807,1.43,1.3650676923076919,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCCl)OCCCCl)ccc12
7803,0.007982857142856292,0.858,0.8500171428571437,CCCC(CC)c1ccccc1
7804,0.040405263157893834,0.887,0.8465947368421062,CCC(CC)COCCO
7805,0.058970416666665804,1.041,0.9820295833333341,O=C1CCCCCCCC(=O)OCCO1
7806,0.23720727272727138,1.444,1.6812072727272713,O=C1c2ccccc2C(=O)c2c(NCCO)ccc(NCCO)c21
7807,0.007300833333333645,0.907,0.8996991666666664,CCC(C)(N)C#N
7808,0.03516615384615418,1.001,0.9658338461538457,CC(=O)C1OC1(C)C
7809,0.07897391304347867,0.941,0.8620260869565213,CC(C)=CC(N)=O
7810,0.0012836842105271584,0.857,0.8582836842105271,CC(C)C(C)c1ccccc1
7811,0.06493230769230807,1.43,1.3650676923076919,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCC(C)Cl)OCC(C)Cl)ccc12
7812,0.03922416666666706,1.012,0.972775833333333,COCOCCO
7813,0.0673578947368415,0.816,0.7486421052631584,CCCCCC(=O)CCC
7814,0.026650000000000507,0.728,0.7013499999999995,CCC=C(C)CCC
7815,0.008731428571427058,1.156,1.164731428571427,CCC(C)(C)c1ccc(OP(=O)(NC)OC)c(Cl)c1
7816,0.047543999999998254,1.1340000000000001,1.1815439999999984,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
7817,0.17283749999999887,1.254,1.4268374999999989,Cc1cc2c3ccccc3cc3ccc4cccc1c4c32
7818,0.17497437499999946,1.46,1.2850256250000005,O=NN1CCCCC1C(=O)O
7819,0.12460833333333299,1.242,1.117391666666667,COC(=O)OC(=O)OC
7820,0.053684615384616,1.047,1.100684615384616,CC[Si](C)(Cl)Cl
7821,0.13519753846154092,1.35,1.485197538461541,COc1ccccc1NC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccccc3OC)c(Cl)c2)cc1Cl)C(C)=O
7822,0.06669882352940992,1.2690000000000001,1.33569882352941,CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
7823,0.06040249999999969,0.9159999999999999,0.9764024999999996,CCCCC(C)C(=O)O
7824,0.025717894736842606,1.317,1.3427178947368426,Nc1ccc2c(c1)[nH]c1ccccc12
7825,0.2652827586206892,1.28,1.0147172413793109,CNC(=O)NOC(=O)NC
7826,0.1816476190476206,1.4769999999999999,1.2953523809523793,BrCCCCCCCCBr
7827,0.016599999999999726,0.94,0.9565999999999997,C=CN(C)N=O
7828,0.01980909090909122,0.93,0.9101909090909088,C=CCN(C)N=O
7829,0.11630625000000017,0.93,0.8136937499999999,CCCCN(CC)N=O
7830,0.09665128205128337,1.04,0.9433487179487167,CCOC(=O)C(CC)(C(=O)NCCN(CC)CC)c1ccccc1
7831,0.0496389743589738,1.117,1.0673610256410262,CCOC(=O)C(C#N)c1ccccc1
7832,0.04080000000000039,0.9420000000000001,0.9011999999999997,CC(C#N)CCC#N
7833,0.10823333333333363,1.5230000000000001,1.6312333333333338,Nc1cc2nc3ccc(Cl)cc3nc2cc1N
7834,0.13734736842105388,0.8859999999999999,0.748652631578946,CCCCN(CCCC)C(=O)N(CCCC)CCCC
7835,0.28867829787233834,1.124,1.4126782978723385,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(=O)C12C
7836,0.15124651162790648,1.331,1.1797534883720935,CCCCSSC(Cl)C(Cl)Cl
7837,0.01359142857142892,1.1540000000000001,1.167591428571429,c1ccc2c(c1)CCS2
7838,0.08554146341463431,1.46,1.5455414634146343,Nc1cc2nc3ccccc3nc2cc1O
7839,0.024380000000000512,1.317,1.3413800000000005,Nc1nc2ccccc2o1
7840,0.0694189473684208,1.453,1.3835810526315793,O=C(Cl)C1C2C=CC(C2)C1C(=O)Cl
7841,0.05607428571428685,1.206,1.149925714285713,CN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
7842,0.061369142857142234,0.9490000000000001,0.8876308571428578,CC(=O)N1CCCC(C)C1
7843,0.02243999999999935,1.0590000000000002,1.0814399999999995,CNc1ccccn1
7844,0.031519999999999104,0.875,0.8434800000000009,CC(C)=CCCC(C)=CCCC(C)=CCO
7845,0.09716615384615424,1.063,0.9658338461538457,CCOC(=O)C1CC1
7846,0.1428361764705861,1.77,1.9128361764705861,O=C(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
7847,0.12354374999999962,1.112,0.9884562500000005,COC(=O)C(C(C)=O)C(C)=O
7848,0.03329290322580569,0.8740000000000001,0.9072929032258058,CC(C)(C)NCCO
7849,0.01562947368420997,0.914,0.8983705263157901,CC(C)C1CCC(O)CC1
7850,0.4698105263157898,1.423,0.9531894736842103,CC=CCCl
7851,0.015419166666666984,1.286,1.301419166666667,Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
7852,0.06689529411764616,0.987,0.9201047058823538,COC(=O)C1CCCCC1
7853,0.4442027826087005,1.2890000000000001,1.7332027826087006,CCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O
7854,0.056024999999999325,1.2309999999999999,1.1749750000000005,O=C(Cl)CCCCl
7855,0.1008529411764707,1.35,1.4508529411764708,[O-][n+]1ccc(NO)c2ccccc21
7856,0.008464999999999168,0.92,0.9115350000000009,C1CCC(OC2CCCCC2)CC1
7857,0.022715294117646723,1.224,1.2012847058823533,COc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
7858,0.04569599999999985,0.8759999999999999,0.9216959999999997,C[Si](C)(C)N=[N+]=[N-]
7859,0.036483225806452024,1.45,1.486483225806452,O=C(Cl)c1c(Cl)cccc1Cl
7860,0.055624390243901756,1.025,0.9693756097560982,CCO[Si](Cl)(OCC)OCC
7861,0.004007058823529697,1.169,1.1730070588235297,COC(=O)c1ccc(C)cc1O
7862,0.12369999999999937,1.02,0.8963000000000007,CCOC(=O)CC(C)C(=O)OCC
7863,0.10556000000000054,1.47,1.5755600000000005,O=C(O)c1cccc(Cl)n1
7864,0.03766624999999968,0.9740000000000001,0.9363337500000004,COc1ccc(C)c(C)c1
7865,0.003258666666666077,1.13,1.1267413333333338,NC(=O)C(c1ccccc1)c1ccccc1
7866,0.36946660194174874,1.59,1.2205333980582513,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O
7867,0.25691722222222135,1.53,1.7869172222222214,CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2C1C(=O)O
7868,0.08965625000000066,1.136,1.2256562500000006,c1ccc(-c2ccc(OCC3CO3)cc2)cc1
7869,0.3758399999999995,1.506,1.8818399999999995,COc1ccc(-c2cc(N)c3c(c2O)C(=O)c2c(N)ccc(O)c2C3=O)cc1
7870,0.002716315789472845,0.861,0.8582836842105271,Cc1ccc(C(C)C)c(C)c1
7871,0.059748571428571706,1.217,1.2767485714285718,O=Cc1cc2ccccc2c2ccccc12
7872,0.016877727272728293,1.013,1.0298777272727282,C1=CCC(C2CC3C=CC2C3)CC1
7873,0.010352999999999501,0.805,0.8153529999999996,CCCCO
7874,0.33200506666666874,2.16,2.492005066666669,CC(=O)NC1(O)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C42Cl
7875,0.017917647058824482,1.186,1.2039176470588244,OCCN1CN(CCO)CN(CCO)C1
7876,0.08602000000000043,1.122,1.0359799999999997,O=C1CCCCC(=O)N1
7877,0.10321021276595777,1.334,1.4372102127659578,O=C(O)c1ccccc1C(=O)Nc1ccccc1
7878,0.03668499999999919,0.948,0.9113150000000008,C=CCOC(=O)CC1CCCCC1
7879,0.023143888888889297,0.8190000000000001,0.7958561111111108,CC(C)CCCC(C)O
7880,0.052445454545454906,1.0290000000000001,1.081445454545455,Cc1ccccc1Oc1ccccc1C
7881,0.033117241379310824,0.865,0.8318827586206892,CCC(CC)CCl
7882,0.22565714285714322,1.276,1.5016571428571432,c1ccc2c(c1)C1OOC2c2ccccc21
7883,0.06333529411764716,0.841,0.7776647058823528,CCOC(CC)OCC
7884,0.04572500000000057,0.772,0.7262749999999994,CCCCCCOC
7885,0.0029720000000003077,0.981,0.9839720000000003,COC=Cc1ccccc1
7886,0.06221809523809474,0.7040000000000001,0.7662180952380948,CNC(C)C
7887,0.0170279999999996,1.001,0.9839720000000003,CCc1ccc(C=O)cc1
7888,0.1833860465116275,1.264,1.0806139534883725,COP(=S)(OC)SCCSC
7889,0.12889999999999957,1.348,1.2191000000000005,CC(=O)OCCCCBr
7890,0.025772142857143354,0.9390000000000001,0.9132278571428567,C1CCCSCC1
7891,0.03474782608695626,1.222,1.1872521739130437,CCOC(=O)C(=O)Cl
7892,0.0739294444444425,1.011,1.0849294444444424,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O
7893,0.09043928571428506,1.081,1.171439285714285,O=C(O)C1CC=CCC1
7894,0.058764705882353496,1.151,1.2097647058823535,OCc1cccc2ccccc12
7895,0.07054666666666631,0.8240000000000001,0.8945466666666664,CC=CC#N
7896,0.04906461538461482,1.238,1.1889353846153852,CNC(=O)Oc1cccc2c1OCC2
7897,0.03532399999999858,1.11,1.1453239999999987,CCOc1ccc(N=[N+]([O-])c2ccc(OCC)cc2)cc1
7898,0.004030399999999212,0.9670000000000001,0.9710303999999993,NCC1CCCO1
7899,0.10194842105263191,0.8440000000000001,0.945948421052632,CC1CCC2CC1C2(C)C
7900,0.10167111111110971,1.5,1.6016711111111097,Cc1ccc2c(c1O)NC(O)C1CC(C=CC(N)=O)=CN1C2=O
7901,0.00351500000000049,0.775,0.7714849999999995,CCC1CCC1
7902,0.07424827586206917,0.965,0.8907517241379308,CCC=C(CC)[N+](=O)[O-]
7903,0.21970571428571395,1.61,1.3902942857142861,O=[N+]([O-])c1cnc(CO)n1CCO
7904,0.013780000000000459,0.915,0.9012199999999996,CCCCOO
7905,0.12064610169491607,1.59,1.469353898305084,CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl
7906,0.25816931506849206,1.361,1.619169315068492,CC1Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
7907,0.04263499999999998,1.2109999999999999,1.1683649999999999,C1CSCS1
7908,0.0388866666666674,0.9359999999999999,0.9748866666666673,CCC1CCc2ccccc21
7909,0.06825999999999932,1.043,0.9747400000000006,C=CC(=O)OCCSC
7910,0.16140705882352924,1.56,1.3985929411764708,O=[N+]([O-])c1ccc(CO)c([N+](=O)[O-])c1
7911,0.11903882352941242,1.2,1.3190388235294124,CC(C)(CC(=O)O)CC(=O)O
7912,0.14454426229508344,1.1520000000000001,1.0074557377049167,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1
7913,0.01748499999999953,0.754,0.7714849999999995,CC1CC(C)C(C)C1
7914,0.11989142857142987,1.304,1.1841085714285702,O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O
7915,0.10178840579710102,0.858,0.756211594202899,CCCCCCCCCCCCCCCCCl
7916,0.0337294999999993,1.014,0.9802705000000007,CC(C)OC(=O)Cc1ccccc1
7917,0.030589729729729287,1.34,1.3094102702702708,FC(F)=C(F)CCSc1ncccn1
7918,0.11669541666666716,1.12,1.2366954166666673,Cc1ccc(S(=O)(=O)OCC(C)C)cc1
7919,0.0618991304347829,1.056,1.117899130434783,COc1ccccc1-c1ccccc1OC
7920,0.06950315789473593,1.031,0.961496842105264,O=C1CCCC1C1CCCC1
7921,0.03835549999999888,1.041,1.002644500000001,OC1CCCC1C1CCCC1
7922,0.0301975000000001,1.709,1.7391975000000002,Oc1cc(Cl)c(Cl)c(Cl)c1Cl
7923,0.03998285714285632,0.89,0.8500171428571437,C1=CCCC=CCCC=CCC1
7924,0.22817185185185074,1.19,1.4181718518518507,CCC1=C(CC2NCCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)cc3CCN2C1
7925,0.010650000000000603,0.7120000000000001,0.7013499999999995,CC=C(C)C(C)C
7926,0.010650000000000603,0.7120000000000001,0.7013499999999995,CC=C(C)C(C)C
7927,0.09525857142857275,1.41,1.3147414285714272,CCOP(=O)(OCC)SC1CS(=O)CC1Cl
7928,0.01845200000000058,1.087,1.1054520000000005,c1cc(CCc2ccncc2)ccn1
7929,0.02174285714285673,0.7509999999999999,0.7727428571428566,C=C(C)C=CC(=C)C
7930,0.05265931034482718,1.32,1.2673406896551729,Cc1cccc(O)c1[N+](=O)[O-]
7931,0.0017163157894728442,0.86,0.8582836842105271,CCc1cccc(C(C)C)c1
7932,0.0024849999999995154,0.769,0.7714849999999995,CCC1CCCCC1C
7933,0.0024849999999995154,0.769,0.7714849999999995,CCC1CCCCC1C
7934,0.005515000000000492,0.777,0.7714849999999995,CCC1(C)CCCCC1
7935,0.12085999999999841,1.185,1.3058599999999985,c1ccc2c(c1)Sc1ccccc1N2CCCN1CCOCC1
7936,0.07563200000000103,1.3219999999999998,1.2463679999999988,CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl
7937,0.059817142857142125,1.261,1.2011828571428578,CCc1occc(=O)c1O
7938,0.04315999999999942,0.84,0.7968400000000005,CCCCN1CCCCC1
7939,0.19417142857142755,1.298,1.4921714285714276,Cc1ccc2c(c1Nc1ccccc1)C(=O)c1ccccc1C2=O
7940,0.029709696969697497,1.4409999999999998,1.4707096969696973,NC(=S)Nc1cccc(Cl)c1
7941,0.09493749999999934,0.996,0.9010625000000007,CCOC(=O)CC(=O)CC
7942,0.03392000000000017,1.5630000000000002,1.5969200000000003,NC(=S)Nc1cc(Cl)ccc1Cl
7943,0.12732260869565093,1.511,1.6383226086956508,CN(Cc1ccc(Cl)cc1Cl)S(N)(=O)=O
7944,0.046771612903225845,1.564,1.610771612903226,Brc1ccc2cccnc2c1
7945,0.01033333333333386,0.745,0.7346666666666661,CC=CCCC=CC
7946,0.004154999999999687,1.075,1.0791549999999996,Cc1nonc1C
7947,0.07681842105263015,1.2,1.27681842105263,c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1
7948,0.03864999999999963,0.74,0.7013500000000004,C=CC(C)CCCC(C)C
7949,0.034435789473684864,0.965,0.9994357894736848,C1=CCC(c2ccccc2)CC1
7950,0.197592,1.235,1.432592,O=C(O)Cc1ccc(-c2ccccc2F)cc1
7951,0.1455275000000038,1.149,1.2945275000000038,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
7952,0.053308852459017286,1.286,1.2326911475409827,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1
7953,0.5282436065573815,1.349,1.8772436065573814,O=C1C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C(=O)N1Cc1ccccn1
7954,0.04771771428571414,1.249,1.201282285714286,CCN1C(=O)c2ccccc2C1=O
7955,0.01765000000000061,0.7190000000000001,0.7013499999999995,C=CCCCC(C)C
7956,0.21819200000000039,1.7480000000000002,1.5298079999999998,O=C(O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
7957,0.361823600000001,1.59,1.228176399999999,NC(=O)c1nc[nH]c1N=NN(CCCl)CCCl
7958,0.10998416666666722,1.21,1.3199841666666672,Cc1cc(N=Nc2ccccc2)c(N)cc1N
7959,0.02297206896551729,1.19,1.1670279310344827,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
7960,0.008599999999999719,0.91,0.9014000000000003,CCCCc1ccccn1
7961,0.050955555555555976,0.973,0.922044444444444,CC1CCC(=O)N1C
7962,0.01783400000000035,0.987,0.9691659999999996,CCC(=O)CO
7963,0.1006350000000017,0.902,0.8013649999999983,CCC(C)O[Si](OC(C)CC)(OC(C)CC)OC(C)CC
7964,0.14262208955224143,1.29,1.4326220895522415,CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)cc1Cl)C(=O)Nc1ccc(C)cc1C
7965,0.03695379310344804,1.8,1.836953793103448,ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl
7966,0.03695379310344804,1.8,1.836953793103448,ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl
7967,0.1968000000000003,1.199,1.3958000000000004,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
7968,0.08478391304347932,1.37,1.2852160869565208,COP(=S)(OC)Sc1ccc(Cl)cc1
7969,0.07182178571428688,1.23,1.158178214285713,Cc1ccc(SP(=S)(CCl)OC(C)C)cc1
7970,0.05217217391304141,1.046,1.0981721739130414,CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21
7971,0.38024173913043424,1.44,1.8202417391304342,O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccccc1
7972,0.020588000000000273,1.07,1.0494119999999998,O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
7973,0.09733714285714368,1.38,1.2826628571428562,CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O
7974,0.07301172413793044,1.446,1.3729882758620695,Nc1ccc([N+](=O)[O-])c(N)c1
7975,0.028079259259259803,1.345,1.3730792592592598,Nc1ccc(Cl)c(N)c1
7976,0.03556882352941171,0.8909999999999999,0.8554311764705882,CCCCOCC(C)O
7977,0.025405245901639173,1.867,1.8415947540983608,OCc1ccccc1I
7978,0.003716315789472846,0.862,0.8582836842105271,Cc1ccc(CC(C)C)cc1
7979,0.020040000000000502,1.33,1.3500400000000006,C=CCCBr
7980,0.023143888888889297,0.8190000000000001,0.7958561111111108,CC(C)C(O)C(C)(C)C
7981,0.010382857142856694,0.871,0.8813828571428567,C=CCN(N)CC=C
7982,0.021391304347825657,0.888,0.9093913043478257,C=C(C)C(C)Cl
7983,0.027771428571429224,0.8290000000000001,0.8012285714285708,CC(=O)C=CC(C)C
7984,0.09493749999999934,0.996,0.9010625000000007,CC(=O)CCCOC(C)=O
7985,0.05809882352941109,1.09,1.031901176470589,CCC1(CO)COCOC1
7986,0.03178181818181769,0.715,0.7467818181818177,CC=CC=CC
7987,0.03178181818181769,0.715,0.7467818181818177,CC=CC=CC
7988,0.021494285714285133,1.018,0.9965057142857149,CC(C)=CCOC(=O)c1ccccc1
7989,0.040253333333333585,0.868,0.9082533333333336,CC1C=CC2C(C1)C2(C)C
7990,0.1518723529411763,1.465,1.6168723529411764,O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(-c2ccccc2)c1O
7991,0.0072758823529408545,1.495,1.4877241176470593,Clc1ccc(C(Cl)(Cl)Cl)cc1
7992,0.1885534999999996,1.29,1.1014465000000004,CCN1C(=O)CC(=O)N(CC)C1=S
7993,0.14553548387096904,1.229,1.083464516129031,CCOP(=S)(OCC)Oc1cc(C)nc(N(C)C)n1
7994,0.13031714285714202,1.07,0.939682857142858,CCCCc1c(C)[nH]c(N(C)C)nc1=O
7995,0.00013828571428486924,1.037,1.036861714285715,CCc1ccc(CCO)nc1
7996,0.04954692307692343,1.339,1.3885469230769234,Cc1c(F)c(F)cc(F)c1F
7997,0.04756238095238152,1.192,1.2395623809523815,c1ccc2cc(OCC3CO3)ccc2c1
7998,0.0714272340425528,1.273,1.201572765957447,CC1=C(C(=O)Nc2ccccc2)SCCO1
7999,0.08336687499999929,0.9420000000000001,1.0253668749999993,OCC1CC2CCC1C2
8000,0.03970249999999931,1.196,1.1562975000000006,CNc1nc(C)nc(OC)n1
8001,0.07789666666666539,1.2770000000000001,1.3548966666666655,CC(=O)Nc1ccccc1CCNC(=O)c1ccc2ccccc2c1O
8002,0.07400648648648622,1.34,1.2659935135135139,O=[N+]([O-])c1ccc(OCC2CO2)cc1
8003,0.07828923076923111,1.261,1.1827107692307688,O=C1OC2CCCC1O2
8004,0.005730909090909453,1.1520000000000001,1.1577309090909096,COc1ccc2ncccc2c1
8005,0.03115999999999941,1.099,1.1301599999999994,N#CCCCCC(=O)O
8006,0.21643636363636398,1.29,1.073563636363636,CC(C)(N=O)[N+](=O)[O-]
8007,0.03589166666666721,0.887,0.8511083333333328,COC(C)CC=O
8008,0.015510000000000801,0.946,0.9615100000000008,CCCCCCCc1ccccc1O
8009,0.009680800000000378,1.18,1.1896808000000003,N#CSc1ccccc1
8010,0.06531219512195197,1.135,1.200312195121952,CC(C)=CCSCC(N)C(=O)O
8011,0.062396470588236275,1.025,1.0873964705882362,O=C(O)CC1CCCCC1
8012,0.1262730232558138,1.35,1.2237269767441863,COC(=O)c1ccc(C(=O)OC)c([N+](=O)[O-])c1
8013,0.07451000000000052,1.127,1.2015100000000005,c1ccc(Cc2ccc(OCC3CO3)cc2)cc1
8014,0.02194125000000069,1.011,1.0329412500000006,C=CCSc1ccccc1
8015,0.10599999999999932,1.028,0.9220000000000007,CCOP(=O)(CC)OC
8016,0.03060875000000074,1.0759999999999998,1.1066087500000006,Cc1c(N)ccc(N)c1C
8017,0.030859411764706524,1.133,1.1638594117647065,COc1cc(N)c(C)cc1N
8018,0.07301172413793044,1.446,1.3729882758620695,Nc1ccc(N)c([N+](=O)[O-])c1
8019,0.01853599999999933,0.895,0.9135359999999993,CCN1CCNCC1
8020,0.5706466666666669,1.432,0.8613533333333331,CCCCCC(C)=NO
8021,0.16649199999999986,0.8759999999999999,1.0424919999999998,C=CC=NO
8022,0.021176470588234686,0.905,0.8838235294117653,CC[Si](OC)(OC)OC
8023,0.02377280000000015,1.12,1.1437728000000003,O=C(OCC=Cc1ccccc1)c1ccccc1
8024,0.03598869565217466,1.0170000000000001,1.0529886956521748,c1cc2c(c3c1CCCC3)CCCC2
8025,0.1499199999999996,1.577,1.4270800000000003,O=C(CBr)Nc1ccccc1
8026,0.03874947368421089,1.0490000000000002,1.087749473684211,CCOc1cccc2ccccc12
8027,0.07285052631578881,1.2109999999999999,1.138149473684211,COc1cc(N)ccc1NC(C)=O
8028,0.08722749999999979,1.6,1.5127725000000003,S=c1[nH]c2cc(Cl)ccc2s1
8029,0.053447619047618744,1.463,1.4095523809523813,N#CCCCBr
8030,0.046771612903225845,1.564,1.610771612903226,Brc1ccc2ncccc2c1
8031,0.009599999999999609,0.9109999999999999,0.9014000000000003,CCCCc1ccncc1
8032,0.08139500000000033,1.05,1.1313950000000004,O=NN(Cc1ccccc1)Cc1ccccc1
8033,0.03158099999999919,0.825,0.7934190000000008,CCCCCC(C)(O)CC
8034,0.03158099999999919,0.825,0.7934190000000008,CCCC(C)(O)C(C)(C)C
8035,0.19914909090909028,0.784,0.9831490909090903,CC(O)C(C)O
8036,0.07691500000000073,1.073,1.1499150000000007,CC(O)(Cc1ccccc1)c1ccccc1
8037,0.14379513513513476,1.5,1.3562048648648652,Cc1ccc(NC(=O)CBr)cc1
8038,0.00032896551724193035,0.768,0.7676710344827581,CC(C)CCCN
8039,0.004711111111110444,1.09,1.0947111111111105,OCCc1ccncc1
8040,0.029709696969697497,1.4409999999999998,1.4707096969696973,NC(=S)Nc1ccccc1Cl
8041,0.01993703703703642,1.166,1.1859370370370363,Nc1ccccc1CO
8042,0.12154947368421132,1.162,1.2835494736842112,CCC(C)(CC(=O)O)CC(=O)O
8043,0.026800000000000823,1.234,1.2608000000000008,COc1ccc(N)cc1Cl
8044,0.024143749999999686,0.79,0.8141437499999997,C=C[Si](C)(C)OCC
8045,0.06171470588235395,0.8690000000000001,0.8072852941176462,C=C[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
8046,0.0367941176470592,0.7909999999999999,0.7542058823529407,C=COCCCCCC
8047,0.022743529411764163,1.0979999999999999,1.0752564705882357,COC(=O)c1cccc(OC)c1
8048,0.07662032786885198,1.046,1.122620327868852,CCN1CCC(=C(c2ccccc2)c2ccccc2)C1
8049,0.3855062666666713,1.194,1.5795062666666713,COc1cc(CC2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2C(C3)N(C)CC4)cc1OC
8050,0.12183672131147394,1.12,1.241836721311474,CN(C)C=C1C(=O)N(c2ccccc2)N=C1c1ccccc1
8051,0.13154181818181798,1.42,1.288458181818182,Cn1cnc2cc([N+](=O)[O-])ccc21
8052,0.13154181818181798,1.42,1.288458181818182,Cn1cnc2ccc([N+](=O)[O-])cc21
8053,0.17222588235294123,1.7080000000000002,1.535774117647059,Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
8054,0.05475263157894661,0.856,0.8012473684210534,CC(C)=CCCC(C)=CC=O
8055,0.004748823529411084,1.2409999999999999,1.2362511764705888,CCOc1ccc(Cl)cc1Cl
8056,0.08181176470588158,0.966,0.8841882352941184,CCSCCSCC
8057,0.07231111111111055,1.084,1.0116888888888895,CCCOC(=O)CCl
8058,0.007635999999999199,0.9109999999999999,0.9033640000000007,COc1ccc(C(C)(C)C)cc1
8059,0.015624615384616125,0.977,0.9613753846153839,CC(O)C(C)(C)O
8060,0.021244444444445065,1.038,1.059244444444445,O=C(CCc1ccccc1)CCc1ccccc1
8061,0.03992274509803817,0.848,0.8080772549019618,CCCCC(CC)COCCCN
8062,0.1290222222222216,0.982,0.8529777777777784,CCOC(=O)C(CCC(C)C)C(=O)OCC
8063,0.13004666666666598,1.663,1.532953333333334,CCC(Br)C(C)Br
8064,0.10213623188405707,0.831,0.7288637681159429,CCCCCCCCCCCCCCCCC#N
8065,0.1749089655172409,1.525,1.350091034482759,O=[N+]([O-])c1ccc2[nH]ncc2c1
8066,0.07884577777777846,1.061,1.1398457777777784,Cc1ccccc1NCc1ccccc1
8067,0.07884577777777846,1.061,1.1398457777777784,Cc1ccc(NCc2ccccc2)cc1
8068,0.05583399999999983,1.025,0.9691660000000001,CCOC(=O)CC(C)O
8069,0.04081695652173889,1.489,1.4481830434782612,O=[N+]([O-])c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
8070,0.013026470588234584,0.972,0.9589735294117654,Cc1ccc(CCC=O)cc1
8071,0.013893333333332869,1.082,1.0681066666666672,O=C(c1ccccc1)C1CCC1
8072,0.004247741935484162,0.941,0.9452477419354841,C=Cc1ccc(CC)cn1
8073,0.0951076923076919,1.756,1.6608923076923081,CC(Br)C(C)Br
8074,0.09905249999999999,1.442,1.5410525,Clc1ccc2oc3ccc(Cl)cc3c2c1
8075,0.022280000000000078,1.399,1.42128,O=[N+]([O-])c1ccc2c(c1)oc1ccccc12
8076,0.05232111111111015,0.958,0.9056788888888898,CC(C)OCCOCCO
8077,0.3190400000000002,2.31,1.9909599999999998,O=P(O)(OCC(Br)CBr)OCC(Br)CBr
8078,0.04955200000000093,0.8959999999999999,0.9455520000000008,CCCCNC(C)c1ccccc1
8079,0.02811797101449165,0.7979999999999999,0.7698820289855083,CCCCCCC(C)NC(C)CCCCCC
8080,0.08075999999999928,1.3769999999999998,1.2962400000000005,N#CCCCCBr
8081,0.2888419999999996,1.55,1.2611580000000004,Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O
8082,0.08047533333333301,1.5330000000000001,1.4525246666666671,Nc1nc2cc(Cl)ccc2[nH]1
8083,0.016007868852460305,1.39,1.3739921311475396,Cn1c(=O)c2c(nc(Cc3ccc(N)cc3)n2C)n(C)c1=O
8084,0.05265931034482718,1.32,1.2673406896551729,Cc1ccc([N+](=O)[O-])cc1O
8085,0.019903728813560395,0.84,0.8599037288135604,CCCCC(CC)CNC1CCCCC1
8086,0.09477083333333258,0.871,0.7762291666666674,CCCCCCOC(=O)C(C)(C)C
8087,0.0643578947368415,0.813,0.7486421052631584,CC(CC=O)CC(C)(C)C
8088,0.07794000000000012,0.9590000000000001,0.88106,COC(CC(C)=O)OC
8089,0.04610944444444387,1.446,1.399890555555556,O=C(CBr)OCc1ccccc1
8090,0.11275860465116216,1.173,1.0602413953488379,COc1ccc(NC(=O)CC(C)=O)cc1
8091,0.012047058823528856,0.893,0.9050470588235289,CC1CC(C)CC(O)C1
8092,0.04797624999999961,1.499,1.4510237500000005,O=CC(Br)=Cc1ccccc1
8093,0.08628571428571352,0.9159999999999999,0.8297142857142864,CCOC=CC(OCC)OCC
8094,0.14548333333333252,1.192,1.0465166666666674,CCCCCCC(Br)C(=O)OCC
8095,0.09953076923076842,0.87,0.7704692307692316,CCCCCCCOC(=O)CCCC
8096,0.10346785714285645,0.8690000000000001,0.7655321428571437,CCCCCCCCOC(=O)CCCC
8097,0.09577083333333258,0.872,0.7762291666666674,CCCCCCC(=O)OCCCC
8098,0.011496000000000728,0.925,0.9135039999999993,CC1CCCC(O)C1
8099,0.1438999999999997,1.3630000000000002,1.2191000000000005,COC(=O)CCCCBr
8100,0.08154117647058745,0.9179999999999999,0.8364588235294125,CCCC(=O)C(=O)CCC
8101,0.09135333333333295,1.446,1.354646666666667,O=C1c2ccccc2C(=O)N1CC1CO1
8102,0.09022580645161238,1.001,0.9107741935483875,CCCCOC(=O)CC#N
8103,0.028441142857141943,0.8440000000000001,0.872441142857142,CCNC1CCCCC1
8104,0.05265931034482718,1.32,1.2673406896551729,Cc1c(O)cccc1[N+](=O)[O-]
8105,0.013377575757576032,1.351,1.364377575757576,NC1=CC(=O)C(=O)c2ccccc21
8106,0.019244705882353275,1.359,1.3782447058823533,COc1cccc2sc(N)nc12
8107,0.08651588235294083,1.3780000000000001,1.2914841176470593,CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
8108,0.19192387096774177,1.6869999999999998,1.495076129032258,O=C1OC(=O)c2cc([N+](=O)[O-])ccc21
8109,0.14124000000000247,1.32,1.4612400000000025,CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccccc3C)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1C
8110,0.1372866666666659,1.331,1.193713333333334,CC(C)(C)C(=O)CBr
8111,0.03926228571428636,0.8390000000000001,0.7997377142857137,CCCN1CCCCC1
8112,0.15583839999999927,1.169,1.0131616000000008,CCOC(=O)N1CCN(C(=O)OCC)CC1
8113,0.23411333333333406,1.301,1.535113333333334,CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21
8114,0.006693333333333884,1.088,1.094693333333334,CC(=O)CCc1ccc(O)cc1
8115,0.17963513513513396,1.169,1.348635135135134,COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1OC
8116,0.024001333333333097,0.96,0.9840013333333331,N#CC1CC1
8117,0.1631321428571415,1.36,1.5231321428571416,Cc1ccc2nc3c4cccc5cccc(c(=O)n3c2c1)c54
8118,0.010373684210525758,0.8540000000000001,0.8436263157894743,C=C[Si](C)(OCC)OCC
8119,0.03428769230769324,0.9179999999999999,0.9522876923076932,CCC(C)c1cccc(C(C)CC)c1O
8120,0.050996595744681184,1.422,1.4729965957446811,O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34
8121,0.14824324324324367,1.26,1.4082432432432437,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C
8122,0.18976312500000025,1.177,1.3667631250000003,C=CS(=O)(=O)c1ccccc1
8123,0.2983666666666682,2.08,1.7816333333333318,Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
8124,0.013323720930233263,1.043,1.0563237209302332,CCC1(c2ccccc2)CCC(=O)N1
8125,0.11029241379310206,1.349,1.459292413793102,COc1cc(OC)c2c(=O)c3c(O)ccc(OC)c3oc2c1
8126,0.04846888888888856,0.955,1.0034688888888885,C#CC=CCO
8127,0.16805435897435728,1.083,1.2510543589743572,CCOS(=O)(=O)c1cc(C(C)(C)C)cc2cc(C(C)(C)C)ccc12
8128,0.0029657142857152374,0.89,0.8929657142857153,CC(C)C1CCC(C)C(O)C1
8129,0.02695379310344803,1.81,1.836953793103448,ClC1=C(Cl)C2(Cl)C3CC(Cl)(Cl)CC3C1(Cl)C2(Cl)Cl
8130,0.11850972972973217,1.43,1.548509729729732,COc1cc(NC(=O)C(N=Nc2ccc(-c3ccc(N=NC(C(C)=O)C(=O)Nc4cc(OC)c(Cl)cc4OC)c(Cl)c3)cc2Cl)C(C)=O)c(OC)cc1Cl
8131,0.051313513513512876,0.858,0.8066864864864871,CC(C)=CCCC(C)=CC#N
8132,0.05322736842105291,2.137,2.190227368421053,O=C(O)C(Cl)Br
8133,0.2574963440860203,1.2690000000000001,1.5264963440860204,CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
8134,0.14879357798165027,1.24,1.3887935779816503,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
8135,0.12290800000000046,1.4609999999999999,1.3380919999999994,CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
8136,0.1294642553191494,1.564,1.4345357446808507,COP(=O)(OC)Oc1nc(Cl)c(Cl)cc1Cl
8137,0.005637446808510083,1.3,1.29436255319149,O=C1C=C2C=CC3CC2(O1)C1CCCCN31
8138,0.03251499999999896,0.804,0.7714850000000011,CCCCCCCC1CCCCC1
8139,0.10023607843137095,1.328,1.428236078431371,CNc1ccc(Cl)cc1C(=O)c1ccccc1Cl
8140,0.016873684210526374,1.4140000000000001,1.4308736842105265,CC(=O)Nc1cccc(N)c1C(=O)O
8141,0.1656741176470592,1.06,0.8943258823529409,C=CN1CC1
8142,0.23469440000000064,1.34,1.1053055999999994,O=NN1CCNCC1
8143,0.12259249999999855,1.01,1.1325924999999986,CCN(CC)CCOc1ccccc1-n1c(C)ccc1-c1ccccc1
8144,0.02286072289156449,1.097,1.1198607228915645,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
8145,0.046514999999998974,0.818,0.771485000000001,CCCCCCCCCCCCC1CCCC1
8146,0.0530994117647039,1.065,1.1180994117647038,CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
8147,0.0374850000000001,0.9840000000000001,1.0214850000000002,CNCCc1ccccn1
8148,0.017020000000000257,1.07,1.0870200000000003,C#CCSc1ccccc1
8149,0.0310499999999998,0.95,0.9810499999999998,COC(C)=NC#N
8150,0.10275714285714233,1.229,1.1262428571428578,CC(=O)Oc1ccccc1C(N)=O
8151,0.04036500000000087,1.011,1.0513650000000008,CCCCCC#CC(=O)O
8152,0.07052000000000047,0.971,1.0415200000000004,CCc1cccc(-c2ccccc2)c1
8153,0.08224347826086875,0.84,0.7577565217391312,CC(C)COC(C)OCC(C)C
8154,0.0052217647058816485,0.99,0.9847782352941183,COc1cccc(OC)c1C
8155,0.024085000000000467,0.9840000000000001,0.9599149999999996,CN(C)c1ccccn1
8156,0.009592000000000711,0.955,0.9454079999999992,CC(O)C(C)C(C)O
8157,0.03139999999999965,1.0070000000000001,0.9756000000000005,O=C1CC2CCCCC2C1
8158,0.028558260869565588,1.058,1.0865582608695656,COc1ccc(C2OCOCC2C)cc1
8159,0.2611082352941181,1.3880000000000001,1.126891764705882,NC(=O)C1CO1
8160,0.044376190476191235,1.158,1.2023761904761912,OCC1COC(Cc2ccccc2)O1
8161,0.4431171212121279,1.2,1.6431171212121278,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1
8162,0.10639199999999926,1.1,0.9936080000000008,CCCC1OCC(CC)([N+](=O)[O-])CO1
8163,0.07052000000000047,0.971,1.0415200000000004,CCc1ccc(-c2ccccc2)cc1
8164,0.021141904761905472,1.45,1.4711419047619054,CC1=NOC(=O)C1=NNc1ccccc1Cl
8165,0.1749089655172409,1.525,1.350091034482759,O=[N+]([O-])c1nc2ccccc2[nH]1
8166,0.01277142857142921,0.8140000000000001,0.8012285714285708,CC=CCOC=CC
8167,0.019488000000000727,0.966,0.9854880000000007,CCCCc1ccc(C)cc1O
8168,0.0345311111111104,1.038,1.0034688888888896,CCCOc1ccc(C=O)cc1
8169,0.03972949999999931,1.02,0.9802705000000007,CCCCOc1ccc(C=O)cc1
8170,0.048596000000000084,1.381,1.429596,O=c1c2cccc3ccc4cccc1c4c32
8171,0.05928235294117612,1.016,1.0752823529411761,Cc1ccno1
8172,0.033972000000000335,0.95,0.9839720000000003,Cc1ccc(C)c(C=O)c1
8173,0.07045263157894754,1.36,1.2895473684210526,COC(=O)C(=O)Cl
8174,0.015327333333333915,1.53,1.545327333333334,S=C1NCCNC(=S)S1
8175,0.14442238805970042,1.319,1.4634223880597004,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
8176,0.029526666666666257,1.347,1.3174733333333337,CCn1c(=O)oc2ccc(Cl)cc21
8177,0.028253333333333575,0.88,0.9082533333333336,C=C1C2CCC(C2)C1(C)C
8178,0.003109444444443943,1.403,1.399890555555556,CCOC(=O)c1ccc(Br)cc1
8179,0.09261159420289711,1.22,1.312611594202897,Cc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1ccccc1S2
8180,0.05593666666666719,1.094,1.1499366666666673,NN(Cc1ccccc1)Cc1ccccc1
8181,0.06195309090909151,1.145,1.2069530909090915,COc1ccc(OC)c(C=Cc2ccc(N)cc2)c1
8182,0.10128413793103541,1.41,1.3087158620689645,Cc1c(N=[N+]([O-])c2cccc([N+](=O)[O-])c2C)cccc1[N+](=O)[O-]
8183,0.06375071428571466,1.055,0.9912492857142853,N#CCN1CCOCC1
8184,0.04928235294117633,1.026,1.0752823529411764,C=CC(O)C#N
8185,0.13847499999999968,1.161,1.0225250000000004,CC(=O)C(Cl)C(=O)N(C)C
8186,0.008060799999999535,0.759,0.7670607999999995,CC(C)(C)CN
8187,0.04413739130434835,0.98,1.0241373913043483,CC(Cc1ccccc1)c1ccccc1
8188,0.2644226415094334,1.224,0.9595773584905666,CCOP(=O)(OC=CCSCC)OCC
8189,0.008624390243903157,1.166,1.174624390243903,Cc1cc(OCCO)cc(C)c1Cl
8190,0.10029636363636318,1.247,1.146703636363637,COC(=O)C1C2C=CC(C2)C1C(=O)OC
8191,0.1625853061224498,1.499,1.3364146938775503,COP(=S)(OC)Oc1ccc(Cl)c([N+](=O)[O-])c1
8192,0.1081834920634932,1.171,1.0628165079365068,CCCc1nc(C)cc(OP(=S)(OCC)OCC)n1
8193,0.14271372549019534,0.987,0.8442862745098046,CCCOC(=O)CCC(=O)N(CC)CC
8194,0.17644750000000042,0.92,1.0964475000000005,C=CC=NNc1ccccc1
8195,0.17618108108107866,1.05,1.2261810810810787,C=CC1(C)CCC2C(=CCC3C(C)(C(=O)O)CCCC23C)C1
8196,0.10686769230769322,1.494,1.3871323076923068,CN(C)C(=S)SSC(=S)NCCNC(=S)SSC(=S)N(C)C
8197,0.1326699999999985,1.329,1.4616699999999985,O=c1oc2ccccc2c(O)c1C1CCCc2ccccc21
8198,0.019319000000000308,1.6,1.6193190000000004,NC(=S)N=NNc1ccc(Cl)c(Cl)c1
8199,0.09511555555555495,1.265,1.3601155555555549,COc1cc2c(c3ccc4ccccc4c13)CCC2=O
8200,0.16908499999999949,1.38,1.2109150000000004,CCC(=O)OC1=C(OC(=O)CC)C(=O)OC1=O
8201,0.06852666666666707,0.9229999999999999,0.8544733333333329,CC=C(C)C(=O)OCC
8202,0.2187846153846167,1.27,1.0512153846153833,CCOC(=O)NCCSP(=S)(OC)OC
8203,0.061562105263157196,1.047,0.9854378947368427,CC(C)CC1NC(=O)CNC1=O
8204,0.037721599999998245,1.4980000000000002,1.5357215999999985,Nc1ccc(-c2ccc(N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
8205,0.10621857142857061,1.176,1.0697814285714293,CC(=O)Nc1cccnc1
8206,0.019777777777777672,1.9340000000000002,1.9537777777777778,ClC(Cl)=CBr
8207,0.08777083333333269,0.8640000000000001,0.7762291666666674,CCCCCCCOC(=O)CCC
8208,0.04392173913043396,0.767,0.7230782608695661,C=CCCCCCCCCC=C
8209,0.7601488372093019,1.85,1.0898511627906982,Cc1ccccc1N=Cc1ccccc1
8210,0.1398511627906982,0.95,1.0898511627906982,Cc1cccc(N=Cc2ccccc2)c1
8211,0.07594000000000056,0.9570000000000001,0.8810599999999995,COCC(C)=O
8212,0.00015519999999935585,1.0,0.9998448000000006,C=CC(=O)OC1CC2CCC1(C)C2(C)C
8213,0.0475297247706441,0.818,0.7704702752293558,CCCCCCCCCCCCCNCCCCCCCCCCCCC
8214,0.0056800000000003514,0.997,0.9913199999999996,Cc1nccnc1C
8215,0.030063333333332776,0.887,0.8569366666666672,CCCCCCC#CCO
8216,0.02630222222222245,1.33,1.3563022222222225,N#Cc1cc(Cl)ccc1N
8217,0.14143031250000027,1.58,1.4385696874999998,CCOP(=O)(OCC)Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
8218,0.14356999999999775,1.015,1.1585699999999977,CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
8219,0.14095030303030542,1.4,1.5409503030303053,CC(=O)C(N=Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-c2ccc(NC(=O)C(N=Nc3ccc(Cl)cc3Cl)C(C)=O)c(C)c2)cc1C
8220,0.00943444444444419,0.8420000000000001,0.8325655555555559,C=C(C)C1CC=C(C)CC1
8221,0.00943444444444419,0.8420000000000001,0.8325655555555559,C=C(C)C1CC=C(C)CC1
8222,0.05333913043478278,1.119,1.0656608695652172,COC(=O)CCCl
8223,0.048514999999998976,0.82,0.771485000000001,CCCCCCCCCCCCCC1CCCC1
8224,0.1178404999999989,1.28,1.397840499999999,CC(C)(C)c1cc(Cl)cc(Sc2cc(Cl)cc(C(C)(C)C)c2O)c1O
8225,0.08856799999999887,1.26,1.3485679999999989,CCOCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
8226,0.03968071428571451,1.704,1.7436807142857145,Clc1sc(Cl)c(Cl)c1Cl
8227,0.08874000000000004,1.525,1.61374,N#CC(=Cc1ccc(Cl)cc1Cl)C(=O)O
8228,0.17950307692307677,1.0270000000000001,1.206503076923077,CC(C)(C)c1cc(CN2CCN(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc(C(C)(C)C)c1O
8229,0.015891698113206676,1.18,1.1641083018867933,CC=C(C)C(=O)OC1CCN2CC=C(CO)C12
8230,0.003958333333333952,0.812,0.8080416666666661,CCCC(C)O
8231,0.2768278481012656,1.38,1.6568278481012655,O=C(Nc1ccccc1)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O
8232,0.004891666666667072,0.856,0.8511083333333329,C=CC(OC)OC
8233,0.046629268292682324,1.177,1.1303707317073177,CCOC(=O)C=Cc1ccc(Cl)cc1
8234,0.3337085714285719,1.649,1.3152914285714281,O=C1CCC(=O)N1O
8235,0.0020499999999997742,0.9279999999999999,0.9300499999999997,CCCOO
8236,0.039387741935482445,1.195,1.2343877419354825,CCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
8237,0.027760000000000673,1.13,1.1577600000000006,c1ccc(Cn2cncn2)cc1
8238,0.022493684210525666,0.846,0.8235063157894743,CC(C)=CCCC(C)(C)O
8239,0.04310944444444398,1.443,1.399890555555556,CCOC(=O)c1ccccc1Br
8240,0.02165249999999963,1.2209999999999999,1.1993475000000002,NC(=O)c1cc2cc(CN3CCCCC3)ccc2o1
8241,0.026307777777777375,0.855,0.8813077777777774,CC=CCO
8242,0.09481750000000067,1.39,1.2951824999999992,CCOP(=S)(OCC)SCN1C(=O)c2ccccc2C1=O
8243,0.04621612903225736,1.119,1.0727838709677426,O=[N+]([O-])CCc1ccccc1
8244,0.08257491525423588,1.276,1.358574915254236,CCOP(=O)(OCC)Oc1ccc(S(C)(=O)=O)cc1
8245,0.07084000000000046,1.1440000000000001,1.2148400000000006,Cc1ccc(C(F)(F)F)cc1
8246,0.011940000000000506,0.893,0.8810599999999995,COC(C)C=O
8247,0.18909333333333445,1.281,1.0919066666666655,CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl
8248,0.1278159999999997,1.425,1.2971840000000003,O=[N+]([O-])c1ccc2[nH]ccc2c1
8249,0.038408636363636894,1.3219999999999998,1.3604086363636367,Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
8250,0.0618991304347829,1.056,1.117899130434783,COc1cccc(-c2cccc(OC)c2)c1
8251,0.09593511111111219,1.421,1.3250648888888878,COP(=O)(OC)Oc1ccc(Cl)cc1Cl
8252,0.005770526315788893,0.943,0.9487705263157888,CC(N)CO
8253,0.08570799999999912,0.823,0.7372920000000008,CCCCCCCCCCC(C)=O
8254,0.02186555555555425,1.3769999999999998,1.3551344444444455,CC(C)Nc1nc(N)nc(Cl)n1
8255,0.020066666666665567,1.051,1.0710666666666655,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
8256,0.06851743589743531,1.057,0.9884825641025646,CN(C)c1ccc(C=CC=O)cc1
8257,0.049539473684209745,0.9540000000000001,0.9044605263157903,CCC(=O)OC1CCCCC1
8258,0.2015621052631582,1.187,0.9854378947368418,NC(=O)C1CC1
8259,0.0026510344827590515,1.053,1.055651034482759,COc1cccc(OC)n1
8260,0.02696320000000041,1.04,1.0669632000000004,CCCCCCOC(=O)c1ccccc1O
8261,0.01729799999999959,0.9079999999999999,0.9252979999999995,CCC#CCO
8262,0.1460400000000004,1.2890000000000001,1.4350400000000005,Nc1ccc(Oc2ccc(N)c(N)c2)cc1
8263,0.22686193548387057,1.31,1.0831380645161295,ClC=CCc1ccccc1
8264,0.005217857142856608,0.986,0.9912178571428566,CCOCc1ccco1
8265,0.037721599999998245,1.4980000000000002,1.5357215999999985,Nc1ccc(-c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
8266,0.12736666666666618,1.095,0.9676333333333338,CCOC(=O)C(C(=O)OCC)C(=O)OCC
8267,0.06517500000000032,1.045,0.9798249999999996,N#CCCCCCl
8268,0.02430352941176528,1.05,1.0743035294117653,CCCOc1ccccc1O
8269,0.06582620689655161,1.494,1.4281737931034484,Nc1cc([N+](=O)[O-])ccc1Cl
8270,0.12817560975609932,0.905,0.7768243902439007,CCCCOC(OCCCC)C(OCCCC)OCCCC
8271,0.012648571428571898,0.894,0.8813514285714281,C#CC(O)(CC)CC
8272,0.024889999999999635,1.4,1.3751100000000003,O=Cc1ccc(Cl)c(Cl)c1
8273,0.10359090909090962,1.05,0.9464090909090904,COCC(=O)OC
8274,0.05853999999999937,0.823,0.8815399999999993,CNCCCN
8275,0.09934444444444379,0.8490000000000001,0.7496555555555563,CCCCCCSCCCCCC
8276,0.05999777777777804,1.161,1.101002222222222,COC(=O)NN
8277,0.016735483870967904,1.304,1.320735483870968,O=C(CCl)c1ccc(O)cc1
8278,0.1954835294117645,1.729,1.5335164705882356,O=[N+]([O-])c1cc(Cl)c(Cl)cc1[N+](=O)[O-]
8279,0.005992941176470312,1.179,1.1730070588235297,CC(=O)Oc1ccc(CO)cc1
8280,0.011023783783784435,0.9570000000000001,0.9680237837837845,CC(C)(C)c1ccccc1N
8281,0.015508085106382463,1.176,1.1604919148936175,CC(=O)Nc1ccc(Oc2ccccc2)cc1
8282,0.012217777777778105,1.37,1.3822177777777782,O=C1c2ccccc2C([N+](=O)[O-])c2ccccc21
8283,0.10102999999999973,1.403,1.3019700000000003,N#CSCSC#N
8284,0.15395999999999943,1.075,0.9210400000000005,CCOC(=O)CCC(=O)CCC(=O)OCC
8285,0.0047088000000004016,1.268,1.2727088000000004,Sc1ccccc1Cl
8286,0.3512829411764713,2.479,2.127717058823529,Cc1c(Br)cc(Br)cc1Br
8287,0.03241684210526219,0.956,0.9235831578947378,CCN(CC)CC(O)CN
8288,0.024889999999999635,1.4,1.3751100000000003,O=Cc1cccc(Cl)c1Cl
8289,0.09819589743589763,1.203,1.3011958974358977,Nc1cccc2c1Cc1ccccc1-2
8290,0.09819589743589763,1.203,1.3011958974358977,Nc1ccc2c(c1)-c1ccccc1C2
8291,0.012416000000000427,1.141,1.1534160000000004,Cc1ccc2nccnc2c1
8292,0.04378292682926732,0.909,0.8652170731707327,CCOC(CCCN)OCC
8293,0.0018760000000002108,1.161,1.1628760000000002,OC1CCc2ccccc21
8294,0.07344516129032241,1.655,1.5815548387096776,Nc1cc([N+](=O)[O-])cc(Cl)c1O
8295,0.07692756756756847,1.33,1.2530724324324316,COc1cc([N+](=O)[O-])ccc1N=NC(C(C)=O)C(=O)Nc1ccccc1OC
8296,0.15373830508474828,1.34,1.4937383050847484,CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccccc3)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1
8297,0.12418266666666655,1.485,1.3608173333333335,O=Cc1cc([N+](=O)[O-])ccc1Cl
8298,0.12418266666666655,1.485,1.3608173333333335,O=Cc1c(Cl)cccc1[N+](=O)[O-]
8299,0.024889999999999635,1.4,1.3751100000000003,O=Cc1cc(Cl)ccc1Cl
8300,0.02296285714285773,0.99,1.0129628571428577,C=C(CC(C)(C)c1ccccc1)c1ccccc1
8301,0.09253076923076842,0.863,0.7704692307692316,CCCCCCOC(=O)CCCCC
8302,0.07045032258064643,1.044,0.9735496774193536,C=CCN(CC=C)c1c(C)cc(OC(=O)NC)cc1C
8303,0.05749684210526218,1.0659999999999998,1.0085031578947377,CCOC(=O)CC1(C)OCCO1
8304,0.06991404255319278,0.9840000000000001,0.9140859574468073,CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1
8305,0.6243483720930232,1.595,2.219348372093023,O=C1c2ccc(O)c(O)c2C(=O)c2c(Nc3ccc(O)cc3)ccc(Nc3ccc(O)cc3)c21
8306,0.05824837209302225,1.003,0.9447516279069776,C1CCC(N2CCOCC2)CC1
8307,0.03765000000000063,0.7390000000000001,0.7013499999999995,CC=CCCCCCC
8308,0.05192000000000174,1.3,1.2480799999999983,COP(=S)(OC)SC1CCC2C=CCC1S2
8309,0.051945846153847564,1.25,1.1980541538461524,CCOP(=S)(OCC)SC1CCC2C=CCC1S2
8310,0.1102427118644056,1.168,1.2782427118644055,Oc1ccc(-c2ccccc2)cc1CN1CCOCC1
8311,0.1730157303370785,1.47,1.6430157303370785,COc1ccc([N+](=O)[O-])cc1N=Nc1c(O)c(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2ccccc12
8312,0.08508235294117572,0.945,0.8599176470588242,CC(C)OC(=O)OC(C)C
8313,0.0007048275862060471,1.19,1.189295172413794,O=C1C=CCC2C3CCCN4CCCC(CN12)C34
8314,0.2190661818181816,1.72,1.9390661818181816,O=C1c2cc(S(=O)(=O)O)ccc2C(=O)c2c1cccc2[N+](=O)[O-]
8315,0.15836413793103588,1.31,1.1516358620689642,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
8316,0.1589962962962952,1.3130000000000002,1.4719962962962954,COCCNC(=O)c1nc2c(N)nc(-c3ccccc3)nc2nc1NCCOC
8317,0.02305799999999958,1.29,1.2669420000000005,ClC1CCC2SC1CCC2Cl
8318,0.04961509433962408,1.31,1.260384905660376,COP(C)(=S)Oc1ccc(S(C)=O)c(C)c1
8319,0.33765920000000227,1.5,1.8376592000000023,O=C(OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1
8320,0.02838857142857165,1.258,1.2863885714285717,ClCc1ccc(CCl)c2ccccc12
8321,0.027620869565217365,1.788,1.8156208695652174,Oc1cccnc1Br
8322,0.11801379310344773,0.995,0.8769862068965523,C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C
8323,0.024761538461539057,0.934,0.909238461538461,C=COCCSC
8324,0.11882600000000054,1.979,1.8601739999999996,O=[N+]([O-])c1cc(Br)cc2[nH]c(C(F)(F)F)nc12
8325,0.11882600000000032,1.979,1.8601739999999998,O=[N+]([O-])c1cc(Br)c2nc(C(F)(F)F)[nH]c2c1
8326,0.11058285714285732,1.825,1.7144171428571426,O=[N+]([O-])c1c(Cl)c(Cl)cc2[nH]c(C(F)(F)F)nc12
8327,0.019519999999999982,2.136,2.11648,FC(F)(F)c1nc2c(Br)cc(Br)cc2[nH]1
8328,0.004925925925926222,1.08,1.0849259259259263,COc1ccccc1C#N
8329,0.07196923076923123,0.95,0.8780307692307687,CC=C(C)C(=O)OC
8330,0.05616571428571482,1.547,1.6031657142857147,Cc1ccc(O)c(Br)c1
8331,0.04079529411764771,1.169,1.2097952941176477,Cc1cc(N)c2ccccc2n1
8332,0.04915294117647118,0.997,1.0461529411764712,C=CCc1cc(C)ccc1O
8333,0.05655384615384651,0.997,0.9404461538461535,CSCCSC
8334,0.014446153846153775,1.58,1.5655538461538463,O=Cc1ccccc1Br
8335,0.021229090909091086,1.392,1.413229090909091,Oc1cccnc1Cl
8336,0.03942222222222269,1.228,1.2674222222222227,Cc1ccc(O)c(Cl)c1
8337,0.07138,1.624,1.5526200000000001,Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
8338,0.19938658536585274,1.251,1.4503865853658526,COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)CC(C(C)C)O4
8339,0.02714433333333277,1.127,1.1541443333333328,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
8340,0.42473744186046924,1.28,1.7047374418604693,CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O
8341,0.03290549019607747,0.841,0.8080945098039225,CN(C)CCCNCCCN(C)C
8342,0.02812500000000051,0.846,0.8178749999999995,CCCC=CC=O
8343,0.12496049999999959,1.281,1.1560395000000003,CCNC(=O)C=Cc1ccc([N+](=O)[O-])o1
8344,0.21013629629629582,1.15,1.3601362962962957,Cc1ccc(N=Nc2c(O)ccc3ccccc23)cc1
8345,0.06462000000000068,0.93,0.9946200000000007,CCOC=Nc1ccccc1
8346,0.0177193103448281,1.0490000000000002,1.0667193103448283,Cc1cccc(C)c1Cl
8347,0.007075294117646402,0.898,0.9050752941176464,CCN1CCCC(N)C1
8348,0.058450000000000335,0.9059999999999999,0.8475499999999996,CCN1CN1CC
8349,0.21114967741935375,1.473,1.6841496774193538,COc1cc2c(c3oc4cccc(O)c4c(=O)c13)C1CCOC1O2
8350,0.013416666666667187,0.748,0.7345833333333328,CCC(C)OC
8351,0.2545494262295047,1.46,1.2054505737704952,CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C
8352,0.08597142857142681,1.33,1.4159714285714269,COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)CC3N(C)CC2
8353,0.23105538461538444,1.598,1.3669446153846156,Cc1[nH]nc(Cl)c1[N+](=O)[O-]
8354,0.11262857142857263,1.075,1.1876285714285726,NC1CCC2C3CCC(C3N)C12
8355,0.02796390243902358,1.0070000000000001,0.9790360975609765,O=C1CCCN1C1CCCCC1
8356,0.12268000000000168,0.941,0.8183199999999983,CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C
8357,0.13154181818181798,1.42,1.288458181818182,Cn1cc2ccc([N+](=O)[O-])cc2n1
8358,0.011054193548387659,1.051,1.0620541935483876,COc1ccccc1CN
8359,0.10308312500000127,0.94,1.0430831250000012,CC1CC(CC2CCC(N)C(C)C2)CCC1N
8360,0.13873913043478214,1.105,0.9662608695652178,C#CCOC(=O)CCCCC(=O)OCC#C
8361,0.03508750000000038,1.641,1.6760875000000004,O=C(O)CC(O)C(=O)O
8362,0.0055920000000007075,0.951,0.9454079999999992,CCCCC(O)CO
8363,0.004339999999999455,0.857,0.8613399999999994,CC1(C)COC1
8364,0.14574631578947472,0.976,1.1217463157894747,CC1(C)C2CCC3(CO3)C1C2
8365,0.1481021276595742,1.8880000000000001,1.739897872340426,ClCCCI
8366,0.06727999999999956,1.439,1.3717200000000005,ClCCCCBr
8367,0.12268292682926762,0.958,0.8353170731707323,CCN(CC)C(=O)CCC(C)=O
8368,0.14160615384615383,0.9520000000000001,0.8103938461538462,CCOC(CN(C)CC(OCC)OCC)OCC
8369,0.025562105263157386,1.252,1.2264378947368426,CCOC(=O)c1ccc2c(c1)OCO2
8370,0.0017760000000002218,1.6,1.6017760000000003,N#Cc1cccc(Br)c1
8371,0.0017795348837206237,1.2670000000000001,1.2652204651162795,O=CNc1ccc2c(c1)Cc1ccccc1-2
8372,0.06343870967741982,0.884,0.8205612903225802,CCCCOCCC#N
8373,0.02660487804877998,1.146,1.11939512195122,O=C(C=Cc1ccccc1)NCCO
8374,0.09645458333333279,1.131,1.0345454166666672,CCc1cccc(CC)c1NC(=O)CCl
8375,0.06524055555555486,1.032,0.9667594444444452,CC(C=O)CCC(C)(O)C=O
8376,0.0844999999999998,1.867,1.7825000000000002,BrCC=CCBr
8377,0.09926909090908898,1.97,2.069269090909089,CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1NC(=N)C(=O)O
8378,0.19914909090909028,0.784,0.9831490909090903,CC(O)C(C)O
8379,0.04093909090908987,1.035,1.0759390909090898,COC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O
8380,0.014934693877550531,1.177,1.1620653061224495,CNC(=O)Oc1ccccc1C1OCC(C)O1
8381,0.06642153846153853,1.193,1.2594215384615386,Clc1ccc(Oc2ccccc2)cc1
8382,0.047665652173912165,0.929,0.8813343478260879,CCCCCCC1(C)CCC(=O)O1
8383,0.029514999999999514,0.8009999999999999,0.7714850000000004,CCC(C)C1CCCCC1
8384,0.0596827586206895,0.988,0.9283172413793105,CC(C)(C)CC(=O)Cl
8385,0.09819589743589763,1.203,1.3011958974358977,Nc1cccc2c1-c1ccccc1C2
8386,0.006484999999999519,0.765,0.7714849999999995,CC1CCCCC1(C)C
8387,0.035670000000000424,0.997,0.9613299999999996,CCn1ccnc1
8388,0.12426516853932146,0.82,0.6957348314606785,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
8389,0.06613739130434837,0.958,1.0241373913043483,CC(C)c1ccc(-c2ccccc2)cc1
8390,0.03982909090909037,0.929,0.9688290909090904,CCCCCCCCc1ccc(-c2ccccc2)cc1
8391,0.07541176470588207,1.604,1.528588235294118,O=[N+]([O-])C(Cl)Cl
8392,0.13741642857142877,1.16,1.0225835714285711,O=[N+]([O-])N1CCCCC1
8393,0.009253333333334224,1.02,1.0292533333333342,C1CCC2CC3(CCC2C1)CO3
8394,0.25024333333333226,1.185,1.4352433333333323,CC(C)(C)c1ccc2oc(-c3ccc(-c4nc5cc(C(C)(C)C)ccc5o4)s3)nc2c1
8395,0.08338553191489284,1.19,1.106614468085107,CN(C)C(=O)NC1CC2CCC1C2Cl
8396,0.08965625000000066,1.136,1.2256562500000006,c1ccc(-c2ccccc2OCC2CO2)cc1
8397,0.0818554838709673,1.615,1.5331445161290327,Cc1cc([N+](=O)[O-])ccc1Br
8398,0.03372285714285761,1.18,1.2137228571428575,Cc1cc(N)ccc1Cl
8399,0.01814400000000016,1.3219999999999998,1.340144,CC(=O)N(Cl)c1ccc2c(c1)Cc1ccccc1-2
8400,0.029063157894736458,1.1420000000000001,1.1129368421052637,COc1ccc(C(=O)C2CC2)cc1
8401,0.10212777777777715,0.981,0.8788722222222228,CCOC(=O)CC(=O)C(C)C
8402,0.03882457142857065,1.14,1.1011754285714292,CCOC(=O)c1ccc(C#N)cc1
8403,0.04795263157894791,0.723,0.6750473684210521,CCC(C)(C)C(C)(C)C
8404,0.09341600000000039,1.06,1.1534160000000004,c1ccc(-n2ccnc2)cc1
8405,0.11169999999999969,1.632,1.5203000000000002,O=[N+]([O-])C(Br)=Cc1ccccc1
8406,0.09375764705882395,1.177,1.270757647058824,O=C(O)CCOc1ccccc1
8407,0.02243739130434741,1.117,1.1394373913043474,N#CC=Cc1ccco1
8408,0.01122962962963081,1.351,1.3397703703703692,O=C(OCC1CO1)c1ccccc1C(=O)OCC1CO1
8409,0.03677490196078481,1.173,1.2097749019607849,NC(=O)C1c2ccccc2CCc2ccccc21
8410,0.08348571428571483,1.02,1.1034857142857148,CN(C)N=Nc1ccc(-c2ccccc2)cc1
8411,0.02741619047619026,0.99,1.0174161904761903,Cc1coc(C)n1
8412,0.031519999999999104,0.875,0.8434800000000009,C=CC(C)(O)CCC=C(C)CCC=C(C)C
8413,0.17380571428571345,1.5419999999999998,1.7158057142857133,COc1cc2c(c(O)c1O)C(=O)c1c(O)cc(C)cc1C2=O
8414,0.010373571428570871,1.112,1.1016264285714292,COc1ccccc1S
8415,0.051464999999998984,1.52,1.571464999999999,COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1CCOC1O2
8416,0.022247619047619516,0.8140000000000001,0.7917523809523805,C#CCN(C)C
8417,0.08405000000000051,1.024,0.9399499999999995,CN1CCCN(C)C1=O
8418,0.006449411764707147,0.941,0.9474494117647071,CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
8419,0.033771351351350676,1.39,1.3562286486486492,CN(C)N=Nc1ccc(Br)cc1
8420,0.05011724137931084,0.748,0.6978827586206892,CC(C)CN(C)C
8421,0.04818709677419264,1.55,1.5981870967741927,COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)C1CCOC1O2
8422,0.03541600000000056,1.1179999999999999,1.1534160000000004,Cc1cnc2ccccc2n1
8423,0.08887999999999929,0.95,0.8611200000000007,C=CC(=O)OCCOCCCC
8424,0.12986153846153803,1.43,1.300138461538462,COC(CBr)OC
8425,0.08620792452830317,1.328,1.241792075471697,CCOP(=S)(CC)Oc1cc(Cl)ccc1Cl
8426,0.26609964285714494,2.29,2.023900357142855,Nc1nc(NO)c2ncn(C3OC(CO)C(O)C3O)c2n1
8427,0.18826838709677385,1.68,1.491731612903226,Cn1cnc2c(NO)ncnc21
8428,0.09996923076923014,0.978,0.8780307692307698,CC(C)COC(=O)C=CC(=O)OCC(C)C
8429,0.027049811320755568,1.157,1.1840498113207556,CSc1nc(NC(C)C)nc(NC(C)C)n1
8430,0.07703333333333251,0.795,0.7179666666666675,CCCCCCCCCCOC
8431,0.023540000000000116,1.3219999999999998,1.2984599999999997,O=[N+]([O-])c1ccc(C=Cc2cccc(Cl)c2)cc1
8432,0.01301230769230688,0.956,0.9429876923076931,NCCCOCCCCOCCCN
8433,0.004205490196077077,1.463,1.4672054901960772,NC(CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O
8434,0.02026054054053983,1.13,1.10973945945946,COc1ccc(CCl)cc1OC
8435,0.031772244897958046,0.8009999999999999,0.7692277551020419,CCCCCCCCCCCN
8436,0.0407818181818177,0.706,0.7467818181818177,C=CCC=CC
8437,0.019830000000000236,0.961,0.9411699999999997,CC(C)(C#N)C#N
8438,0.06871947368421005,1.112,1.04328052631579,CCOC(=O)c1ccccc1OC
8439,0.02451885714285673,1.185,1.1604811428571433,CCOC(=O)c1ccc(Cl)cc1
8440,0.10086550000000072,1.149,1.2498655000000007,C=CCNC(=S)Nc1ccccc1
8441,0.025519999999999765,1.016,1.0415199999999998,Cc1cccc2c1C=CC2
8442,0.06829777777777779,1.2309999999999999,1.162702222222222,C=C(C)C(=O)OCCC[Si](Cl)(Cl)Cl
8443,0.043513750000000684,1.15,1.1935137500000006,Cc1cccc(C)c1NC1=NCCCS1
8444,0.007982857142856292,0.858,0.8500171428571437,CCc1ccc(C(C)(C)C)cc1
8445,0.013803076923076585,1.252,1.2381969230769234,O=c1[nH][nH]c2ccccc12
8446,0.0686499999999991,0.77,0.7013500000000009,CCCC=C(CCCC)CCCC
8447,0.025519999999999765,1.016,1.0415199999999998,Cc1cccc2c1CC=C2
8448,0.06588444444444352,0.765,0.6991155555555565,CCCCCCCCN(C)C
8449,0.06374666666666717,0.825,0.7612533333333328,CCCC(=O)C(C)C
8450,0.0017400000000002969,1.12,1.1217400000000004,CSc1c(C)cc(O)cc1C
8451,0.010648571428571896,0.892,0.8813514285714281,C#CC(O)CCCC
8452,0.013306666666666356,1.254,1.2406933333333336,C=CC(=O)OCC(F)(F)C(F)F
8453,0.036916249999999984,0.872,0.90891625,C=C(C)c1ccccc1C
8454,0.012644864864864158,0.9,0.8873551351351359,CCC(CC)c1ccccn1
8455,0.05940333333333436,1.14,1.1994033333333343,O=C(O)C1CCC2CCCC21
8456,0.06492745762711793,1.3459999999999999,1.4109274576271178,CC(C)C(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O
8457,0.06878181818181772,0.6779999999999999,0.7467818181818177,C=C=C(C)CC
8458,0.07152666666666707,0.9259999999999999,0.8544733333333329,CCC(=O)CC(=O)CC
8459,0.10879411764705815,0.863,0.7542058823529418,CCCCC(CC)COC(=O)C(CC)CCCC
8460,0.07137249999999962,1.2,1.1286275000000003,CN(N=O)c1ccc(C=O)cc1
8461,0.04764999999999975,0.7490000000000001,0.7013500000000004,CCCCC=CCCCC
8462,0.04764999999999975,0.7490000000000001,0.7013500000000004,CCCCC=CCCCC
8463,0.011496000000000728,0.925,0.9135039999999993,CC1CCCC(O)C1
8464,0.011496000000000728,0.925,0.9135039999999993,CC1CCCCC1O
8465,0.11397692307692364,1.18,1.2939769230769236,Cc1cc(N=Nc2ccccc2C)c(N)cc1N
8466,0.0450938888888881,1.3319999999999999,1.2869061111111118,c1cc2c(cc1CC1CO1)OCO2
8467,0.011693333333334,1.083,1.094693333333334,CC(C)(O)C(=O)c1ccccc1
8468,0.19460744186046464,1.57,1.3753925581395354,Nc1ccn(C2CCC(CO)O2)c(=O)n1
8469,0.03402279999999913,0.9329999999999999,0.8989772000000008,CCCC(=O)C(CC)Cc1ccccc1
8470,0.09444827586206828,0.875,0.7805517241379317,CCOC(C=C(C)CCC=C(C)C)OCC
8471,0.0907759999999993,0.884,0.7932240000000007,CC(C)=CCCC(C)CCOCC=O
8472,0.03447559999999916,0.951,0.9165244000000008,CCCOC(C)OCCc1ccccc1
8473,0.04482299999999961,1.102,1.0571770000000005,C=CCOC(=O)COc1ccccc1
8474,0.030589714285714553,1.1159999999999999,1.1465897142857144,N#CCc1ccc2ccccc2c1
8475,0.005761632653061621,1.21,1.2157616326530616,CP(=O)(Oc1ccccc1)Oc1ccccc1
8476,0.040691612903226204,1.6740000000000002,1.7146916129032264,Cc1cc(Br)cc(Cl)c1O
8477,0.0032929032258057767,0.904,0.9072929032258058,CC(C)CC(N)CO
8478,0.036572000000000715,0.8290000000000001,0.8655720000000008,CC(C)CCCC(C)NN
8479,0.05343684210526245,1.013,0.9595631578947375,CO[Si](CCS)(OC)OC
8480,0.058482222222222546,1.062,1.0035177777777775,Cc1cn[nH]c1
8481,0.0693608695652177,1.229,1.2983608695652178,Nc1ccc(C=Cc2ccc(Cl)cc2)cc1
8482,0.06342163265306167,1.1320000000000001,1.1954216326530618,COc1ccc(C=Cc2ccc(N)cc2)cc1
8483,0.022214594594595072,1.195,1.2172145945945951,Cc1nc2ccc(N)cc2nc1C
8484,0.18167999999999962,1.12,1.3016799999999997,OC(c1ccccc1)c1ccc(-c2ccccc2)cc1
8485,0.33922666666666634,1.5,1.1607733333333337,CN(N=O)C(=O)C(=O)N(C)N=O
8486,0.042520000000000335,0.9990000000000001,1.0415200000000004,CC(C=Cc1ccccc1)c1ccccc1
8487,0.1490100000000001,1.58,1.43099,N#Cc1nc(C#N)nc(C#N)n1
8488,0.10361086956521781,1.359,1.4626108695652178,Nc1ccc(-c2nc3cc(N)ccc3[nH]2)cc1
8489,0.07467999999999964,1.26,1.1853200000000004,O=NN1CCc2ccccc21
8490,0.12060416666666585,0.972,0.8513958333333341,CCCCC(CC)COC(=O)CS
8491,0.03256000000000081,1.0759999999999998,1.1085600000000007,Cc1cccc2ncccc12
8492,0.013484999999999525,0.758,0.7714849999999995,CC1CCC(C)C(C)C1
8493,0.09908363636363582,2.046,1.946916363636364,ClNc1nc(NCl)nc(NCl)n1
8494,1.0774646808510706,1.0,2.0774646808510706,CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O
8495,0.02605209302325573,2.386,2.3599479069767444,FC(F)(F)c1nc2c(Br)c(Br)c(Br)cc2[nH]1
8496,0.0073499999999994126,0.6940000000000001,0.7013499999999995,CC=CCCC
8497,0.12933176470588115,1.51,1.6393317647058812,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
8498,0.004507999999998513,0.941,0.9455079999999985,CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
8499,0.019628493150686266,1.2,1.1803715068493137,CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
8500,0.16767000000000065,1.054,1.2216700000000007,CCC1C(c2ccccc2)=CCC(C(=O)O)C1C
8501,0.10053523809523912,1.198,1.0974647619047608,COP(=O)(OC)OC(C)=CC(=O)OC(C)c1ccccc1
8502,0.08771428571428608,1.4140000000000001,1.5017142857142862,Nc1ccc2nc3ccc(N)cc3nc2c1
8503,0.041740689655172636,1.4980000000000002,1.5397406896551729,Cc1ccc(N)cc1Br
8504,0.000582325581395926,1.078,1.078582325581396,CCCCOC(=O)c1ccccc1N
8505,0.04762789473684126,0.929,0.8813721052631588,C=C(C)C1CCC(C)C(=O)C1
8506,0.02869352941176495,1.288,1.316693529411765,O=Cc1ccc(O)c2ccccc12
8507,0.06164857142857061,0.943,0.8813514285714293,CC1=CCC(C(C)(C)OC(=O)C(C)C)CC1
8508,0.08688322580645091,1.181,1.0941167741935491,CCOP(O)(=S)CC
8509,0.04049428571428504,1.037,0.9965057142857149,CCCOC(=O)C=Cc1ccccc1
8510,0.03685384615384668,0.838,0.8011461538461533,COCC(C)OC
8511,0.09096363636363569,0.8740000000000001,0.7830363636363644,CCCCCCC(=O)OCCC
8512,0.033547755102041554,1.13,1.1635477551020414,Nc1ccccc1C(=O)OC1CCCCC1
8513,0.08059999999999912,0.83,0.7494000000000008,CCCCCCCCCC(OC)OC
8514,0.03449759999999935,0.995,0.9605024000000006,CC(C)CCOC(=O)C=Cc1ccccc1
8515,0.09377083333333258,0.87,0.7762291666666674,CCCCCCC(=O)OCC(C)C
8516,0.09398275862068906,0.909,0.815017241379311,CC=C(C)C(=O)OCC=C(C)CCC=C(C)C
8517,0.19408631578947344,1.76,1.5659136842105266,S=C1N=CC=NC(=S)SSSS1
8518,0.06939130434782581,1.473,1.4036086956521743,O=CC(Cl)(Cl)CCl
8519,0.09483636363636272,0.8959999999999999,0.8011636363636372,CCOCCC(OCC)OCC
8520,0.14541632653061154,1.069,0.9235836734693884,CCOP(=O)(OCC)SC(C)(C)C
8521,0.029376000000000513,0.8959999999999999,0.8666239999999994,CCC(C)OCCO
8522,0.04753312499999951,1.08,1.0324668750000006,CCOc1ccc(C=O)cc1
8523,0.07481111111111027,0.8759999999999999,0.8011888888888896,CCC(CC)COC(C)=O
8524,0.014822999999999587,1.072,1.0571770000000005,C=CCc1ccc(OC=O)c(OC)c1
8525,0.008011111111110747,1.225,1.2330111111111108,ClC=CCCl
8526,0.05801111111111079,1.175,1.2330111111111108,ClC=CCCl
8527,0.026706976744187094,0.84,0.8667069767441871,CCCCNC1CCCCC1
8528,0.0834071428571429,1.013,0.929592857142857,CCOC(=O)CCC=O
8529,0.08065555555555481,0.904,0.8233444444444452,COC(C)CC(OC)OC
8530,0.03174999999999961,0.85,0.8817499999999996,C=CCSC
8531,0.05452666666666717,0.909,0.8544733333333329,C#CC(OCC)OCC
8532,0.0030279999999996976,0.987,0.9839720000000003,Cc1ccccc1CC=O
8533,0.04064269230769135,0.8290000000000001,0.7883573076923087,CCCCCCCCCCC(C)O
8534,0.010982857142856295,0.861,0.8500171428571437,Cc1cc(C)c(C(C)C)cc1C
8535,0.010297999999999474,0.915,0.9252979999999995,CC#CCCO
8536,0.16228052631579015,0.8809999999999999,1.04328052631579,CCOC(=O)c1cccc(OC)c1
8537,0.0816369230769225,0.972,1.0536369230769225,C=CC(C)(C)C(=O)O
8538,0.029480000000000395,1.183,1.2124800000000004,Cc1ccc(O)c(Cl)c1C
8539,0.020503157894736,0.982,0.961496842105264,CC12CCC(C(=O)C1)C2(C)C
8540,0.019987499999999603,0.9059999999999999,0.9259874999999995,COCC=O
8541,0.04536216216216127,0.897,0.8516378378378388,CC(C)CN1CCOCC1
8542,0.07163692307692249,0.982,1.0536369230769225,CC(C)C=CC(=O)O
8543,0.046518604651161755,0.841,0.7944813953488382,CCCCCN1CCCCC1
8544,0.077457297297298,0.9009999999999999,0.9784572972972979,C1CCC2NCCCC2C1
8545,0.08793333333333286,0.78,0.8679333333333329,C#CC=CC=C
8546,0.040158333333333296,1.5390000000000001,1.4988416666666668,ClCC(Cl)=C(Cl)Cl
8547,0.03233999999999937,0.8290000000000001,0.8613399999999994,C=C(C)C(C)O
8548,0.10044444444444389,1.057,0.956555555555556,C=C(C)C(OC(C)=O)OC(C)=O
8549,0.004481999999999209,0.93,0.9255180000000008,CC1=CCC(C(C)(C)O)CC1
8550,0.00937894736842071,1.091,1.1003789473684207,CC=CC(=O)Cl
8551,0.041840000000000654,0.977,1.0188400000000006,CC(C)CS(=O)(=O)CC(C)C
8552,0.017618666666666005,1.14,1.122381333333334,ClC1CCCCC1Cl
8553,0.0021793548387094575,1.0290000000000001,1.0311793548387096,c1cnc2c(c1)CCCC2
8554,0.012635999999999203,0.9159999999999999,0.9033640000000007,CCCCOc1ccc(C)cc1
8555,0.03696923076923131,0.915,0.8780307692307687,CC=CC(=O)OCC
8556,0.0009827777777769997,0.919,0.918017222222223,CCC(C)Oc1ccccc1
8557,0.012650000000000605,0.7140000000000001,0.7013499999999995,CC=C(C)CCC
8558,0.08279499999999929,0.8740000000000001,0.7912050000000008,CCCCC(=O)OCC(C)C
8559,0.07890000000000041,0.96,0.8810999999999996,CCN(C)N=O
8560,0.05981111111111037,0.861,0.8011888888888896,CC=CC(OCC)OCC
8561,0.06603636363636411,0.99,1.056036363636364,CCn1ccc2ccccc21
8562,0.051796923076923296,1.187,1.2387969230769234,c1ccc2sccc2c1
8563,0.004094054054054164,1.5759999999999998,1.5719059459459457,Clc1ccc(C(Cl)(Cl)Cl)cc1Cl
8564,0.05679411764705922,0.8109999999999999,0.7542058823529407,CCCCC(=O)C(C)C
8565,0.05744809523809413,0.8759999999999999,0.8185519047619058,C=CCCCCCCCCO
8566,0.04994926829268198,0.9259999999999999,0.876050731707318,Cc1cc(C)c(N(C)C)c(C)c1
8567,0.022062499999999652,1.54,1.5620624999999997,COCBr
8568,0.18747777777777808,1.3119999999999998,1.499477777777778,N#CC(Cl)(Cl)C#N
8569,0.01101749999999968,1.145,1.1560174999999997,COC(=O)c1ccoc1
8570,0.01765000000000061,0.7190000000000001,0.7013499999999995,C=CCCC(C)CC
8571,0.01765000000000061,0.7190000000000001,0.7013499999999995,C=CCC(C)CCC
8572,0.043269999999999254,2.042,1.9987300000000006,CC=C(Br)Br
8573,0.0073499999999994126,0.6940000000000001,0.7013499999999995,CCC=CCC
8574,0.051007407407406946,1.247,1.1959925925925932,CC(Cl)CC(Cl)Cl
8575,0.06572466666666643,1.324,1.2582753333333336,Cc1cc([N+](=O)[O-])ccc1Cl
8576,0.0160400000000005,1.334,1.3500400000000006,CC=C(C)Br
8577,0.0008643478260876858,0.9309999999999999,0.9301356521739123,NCCCCO
8578,0.07364999999999922,0.775,0.7013500000000008,C=CCCCCCCCCCCCCC
8579,0.02763874999999949,0.9640000000000001,0.9363612500000006,CCc1nc(C)cnc1C
8580,0.025650000000000506,0.727,0.7013499999999995,CC=CCCCCC
8581,0.00166000000000055,0.863,0.8613399999999994,CC1CCOC1
8582,0.054447619047618634,0.732,0.6775523809523814,CCC(CC)CCC(C)C
8583,0.05644761904761875,0.7340000000000001,0.6775523809523814,CCCC(C)(C)C(C)(C)C
8584,0.06863999999999904,0.75,0.681360000000001,CC(CC(C)(C)C)CC(C)(C)C
8585,0.03424000000000049,1.382,1.4162400000000004,Cc1ccc(Cl)c(O)c1Cl
8586,0.021303529411765387,1.053,1.0743035294117653,COc1ccccc1C(C)O
8587,0.022585263157893998,1.008,0.985414736842106,CCOC(OCC)c1ccco1
8588,0.10168275862068954,1.03,0.9283172413793105,CC(C)(C)C(=O)CCl
8589,0.008345454545454434,1.128,1.1363454545454543,CC=C(Cl)CCl
8590,0.004373571428570644,1.1059999999999999,1.1016264285714292,CC(=O)c1ccc(C)s1
8591,0.045299999999999674,0.7559999999999999,0.8012999999999996,C=CC#CCC
8592,0.09296789473684286,1.14,1.2329678947368428,CCC(Oc1ccccc1)C(=O)O
8593,0.04842499999999994,1.489,1.537425,FC(F)OC(F)(F)C(F)Cl
8594,0.0026800000000003488,0.9940000000000001,0.9913199999999998,CCc1cnccn1
8595,0.10212777777777715,0.981,0.8788722222222228,CCOC(=O)CCCC(C)=O
8596,0.1520324324324318,1.204,1.0519675675675682,CCOC(=O)C(Cl)C(=O)OCC
8597,0.011133333333332773,0.797,0.8081333333333328,CC1(C)CC=CCC1
8598,0.03260849999999904,0.8809999999999999,0.8483915000000009,CC1CCC(C(C)C)C(=O)C1
8599,0.016555555555555435,1.167,1.1835555555555555,N#CCc1ccc(O)cc1
8600,0.034105000000000496,1.589,1.6231050000000005,Cc1ccsc1Br
8601,0.05165714285714207,0.9440000000000001,0.9956571428571421,CC(C)C(C)C(=O)O
8602,0.07142999999999955,0.81,0.8814299999999996,C=C1CCC1=C
8603,0.0743454545454546,0.909,0.9833454545454546,CCNCc1ccccc1
8604,0.004415714285714412,1.034,1.0384157142857144,O=CC=Cc1ccccc1
8605,0.22611538461538538,2.386,2.1598846153846147,CC(Br)(Br)CBr
8606,0.023194736842104824,1.3030000000000002,1.326194736842105,Clc1cnccn1
8607,0.04938918918918955,1.139,1.1883891891891896,O=C(c1ccccc1)c1ccncc1
8608,0.09162157894736955,0.95,1.0416215789473695,CC1C(=O)CC2CC1C2(C)C
8609,0.21211538461538515,2.372,2.1598846153846147,CC(Br)C(Br)Br
8610,0.020447619047619825,0.7909999999999999,0.8114476190476198,C[Si](C)(C)C#C[Si](C)(C)C
8611,0.019085000000000463,0.9790000000000001,0.9599149999999996,Cc1cnc(C)c(C)n1
8612,0.054447619047618634,0.732,0.6775523809523814,CCCCC(CC)C(C)C
8613,0.011650000000000493,0.713,0.7013499999999995,CC=CCCCC
8614,0.011650000000000493,0.713,0.7013499999999995,CCC=CCCC
8615,0.00533375000000047,0.9309999999999999,0.9363337500000004,CCc1ccccc1OC
8616,0.025650000000000506,0.727,0.7013499999999995,CCCC=CCCC
8617,0.04961264705882262,0.8340000000000001,0.7843873529411775,CCCCCCCCCCCCCCC(C)O
8618,0.1207945945945963,0.895,0.7742054054054037,CCCCC(CC)COC(=O)OCC(CC)CCCC
8619,0.0056000000000003824,0.94,0.9343999999999996,C=COC(=O)C=CC
8620,0.025650000000000506,0.727,0.7013499999999995,CCC=CCCCC
8621,0.08407933333333384,1.024,0.9399206666666662,CCOC(=O)C1CCC1
8622,0.038306666666666156,0.986,0.9476933333333338,C=CCOC(=O)OCC=C
8623,0.018626470588234967,0.8109999999999999,0.8296264705882349,CC1(C)CCC(C)(C)O1
8624,0.09712413793103414,1.589,1.4918758620689658,ClC(Cl)C(Cl)C(Cl)Cl
8625,0.03033333333333388,0.765,0.7346666666666661,CCC#CCCCC
8626,0.04372500000000046,0.77,0.7262749999999996,CCCOCC(C)C
8627,0.1367062499999998,1.704,1.5672937500000002,ClC(Cl)C(Cl)(Cl)C(Cl)Cl
8628,0.06464088888888986,0.925,0.9896408888888899,CC1(C)CC(O)CC(C)(CN)C1
8629,0.060382608695652484,1.044,0.9836173913043476,CC(=O)OC(C)C#N
8630,0.05115323076923217,1.068,1.0168467692307679,CCC(=O)N(c1ccccn1)C(C)CN1CCCCC1
8631,0.08279499999999929,0.8740000000000001,0.7912050000000008,CCCCOC(=O)C(C)CC
8632,0.05679411764705922,0.8109999999999999,0.7542058823529407,CCCC(=O)C(C)CC
8633,0.04695263157894791,0.722,0.6750473684210521,CCCCC(CC)CC
8634,0.055447619047618635,0.733,0.6775523809523814,CCCCC(C)CCCC
8635,0.05644761904761875,0.7340000000000001,0.6775523809523814,CCCCCCC(C)(C)C
8636,0.054447619047618634,0.732,0.6775523809523814,CCCCC(C)C(C)CC
8637,0.054447619047618634,0.732,0.6775523809523814,CCCC(C)CC(C)CC
8638,0.054447619047618634,0.732,0.6775523809523814,CCC(C)CCC(C)CC
8639,0.05644761904761875,0.7340000000000001,0.6775523809523814,CCCCC(C)(C)CCC
8640,0.054447619047618634,0.732,0.6775523809523814,CCCC(C)C(C)CCC
8641,0.0196500000000005,0.721,0.7013499999999995,C=C(C)CCCCC
8642,0.028530769230769804,0.799,0.7704692307692302,CCC(C)CC=O
8643,0.08498952380952374,1.306,1.2210104761904763,Cc1cc(Cl)n[nH]1
8644,0.044638749999999394,0.981,0.9363612500000006,CCCc1nccnc1C
8645,0.004697692307692458,1.5390000000000001,1.5436976923076926,Clc1cnc(Cl)c(Cl)c1
8646,0.09934666666666658,0.9209999999999999,1.0203466666666665,CC=CCl
8647,0.09934666666666658,0.9209999999999999,1.0203466666666665,CC=CCl
8648,0.06855999999999929,0.893,0.9615599999999993,CC=C1CC2C=CC1C2
8649,0.03186415094339712,0.898,0.9298641509433971,CCCCCCCCc1ccc(N)cc1
8650,0.0023375000000005475,0.902,0.8996624999999995,CC1=CCOCC1
8651,0.019455000000000222,1.002,1.0214550000000002,Cc1ccc(CO)c(C)c1
8652,0.018977777777778315,0.9359999999999999,0.9170222222222216,CC(C)C(N)CO
8653,0.039022222222221625,0.878,0.9170222222222216,CCCNCCO
8654,0.08612499999999934,0.904,0.8178750000000007,CC(=O)OCC=C(C)CCC=C(C)C
8655,0.04745359999999921,0.92,0.8725464000000008,CC(=O)OC1CC(C)CCC1C(C)C
8656,0.6411249999999994,1.459,0.8178750000000007,C=CC(C)(CCC=C(C)C)OC(C)=O
8657,0.02687368421052594,0.8270000000000001,0.853873684210526,CC=CCC#N
8658,0.03418518518518576,1.355,1.3891851851851857,C[Si](C)(Cl)CBr
8659,0.01351499999999961,0.785,0.7714850000000004,CC1CCCC(C(C)C)C1
8660,0.07773919999999968,1.463,1.5407391999999998,N#Cc1cc(F)c(F)c(F)c1F
8661,0.052024999999999544,1.227,1.1749750000000005,CC(Cl)C(=O)CCl
8662,0.03834736842105224,0.7659999999999999,0.7276526315789477,CC(C)=CCCC=C(C)C
8663,0.015650000000000608,0.7170000000000001,0.7013499999999995,C=CC(C)C(C)CC
8664,0.01765000000000061,0.7190000000000001,0.7013499999999995,C=C(C)C(C)CCC
8665,0.04695263157894791,0.722,0.6750473684210521,CCCC(C)C(C)(C)C
8666,0.04695263157894791,0.722,0.6750473684210521,CCC(C)CC(C)(C)C
8667,0.04695263157894791,0.722,0.6750473684210521,CCCC(C)(C)C(C)C
8668,0.04695263157894791,0.722,0.6750473684210521,CCC(C)(C)CC(C)C
8669,0.04695263157894791,0.722,0.6750473684210521,CCC(C)C(C)(C)CC
8670,0.04495263157894791,0.72,0.6750473684210521,CC(C)C(C)(C)C(C)C
8671,0.05344761904761863,0.731,0.6775523809523814,CC(C)C(C)CC(C)(C)C
8672,0.00351500000000049,0.775,0.7714849999999995,CCC1(C)CCCC1
8673,0.008866666666667244,0.777,0.7681333333333328,CCCC(N)CCC
8674,0.01748499999999953,0.754,0.7714849999999995,CC1CC(C)C(C)C1
8675,0.03215999999999952,1.12,1.0878400000000006,COc1cccc(OC)c1C#N
8676,0.07463692307692238,0.9790000000000001,1.0536369230769225,CCC=C(C)C(=O)O
8677,0.11438461538461508,1.621,1.506615384615385,O=C(CCl)C(Cl)(Cl)Cl
8678,0.044746666666667045,0.8059999999999999,0.7612533333333329,CCC(=O)C(C)CC
8679,0.06852000000000047,0.973,1.0415200000000004,Cc1cc(C)cc(-c2ccccc2)c1
8680,0.054494444444444845,0.778,0.7235055555555552,CCCCOCC(C)C
8681,0.13090105263157925,1.02,1.1509010526315793,c1ccc(N=Nc2ccccc2)cc1
8682,0.03717454545454624,0.968,1.0051745454545462,CC(C)(C)c1cccc2ccccc12
8683,0.9234071428571432,1.8530000000000002,0.929592857142857,COC(=O)C(C)C(C)=O
8684,0.05041428571428552,1.706,1.7564142857142855,O=CCBr
8685,0.00784846153846197,1.207,1.214848461538462,COc1cccc(Cl)n1
8686,0.055447619047618635,0.733,0.6775523809523814,CCCCCC(C)CCC
8687,0.05644761904761875,0.7340000000000001,0.6775523809523814,CCCCC(C)(CC)CC
8688,0.07415925925925837,0.757,0.6828407407407416,CCCCC(CCCC)CCCC
8689,0.006824615384614985,1.01,1.016824615384615,C#CC1(O)CCCC1
8690,0.06931111111111066,1.081,1.0116888888888893,CCC(C)OC(=O)Cl
8691,0.0655733333333326,1.18,1.1144266666666673,COc1ccc(C)c([N+](=O)[O-])c1
8692,0.036363076923076276,1.24,1.2036369230769237,Sc1ccccc1S
8693,0.04080000000000039,0.9420000000000001,0.9011999999999997,CCC(C#N)CC#N
8694,0.050339130434782664,1.1159999999999999,1.0656608695652172,COC(=O)C(C)Cl
8695,0.0204090909090916,0.9520000000000001,0.9724090909090917,Cc1cc(C(C)(C)C)c(C)cc1O
8696,0.005799375000000495,0.846,0.8402006249999995,C#CCC1CCCCC1
8697,0.03424000000000049,1.382,1.4162400000000004,Cc1c(Cl)ccc(O)c1Cl
8698,0.01315333333333335,1.514,1.5271533333333334,Brc1cccc(C2OCCO2)c1
8699,0.00771631578947285,0.866,0.8582836842105271,CCc1cc(C)c(C)cc1C
8700,0.04572500000000057,0.772,0.7262749999999994,CCCCCOCC
8701,0.0010242424242417059,1.162,1.1609757575757582,CC(C)C[Si](Cl)(Cl)Cl
8702,0.028372413793103846,1.196,1.2243724137931038,C[Si](C)(Cl)C(Cl)Cl
8703,0.10394111111111137,0.88,0.9839411111111114,C=C1CCC2CC1C2(C)C
8704,0.013928571428571734,1.761,1.7749285714285716,Clc1ccc(Br)cc1Cl
8705,0.09292944444444529,0.992,1.0849294444444453,CC1=CC(=O)C2CC1C2(C)C
8706,0.05510888888888843,0.753,0.8081088888888884,C=C(C)CNCC
8707,0.0024283333333332546,1.167,1.1694283333333333,Cc1cccc(Cl)n1
8708,0.02292380952380879,0.853,0.8300761904761912,C=CC[Si](C)(OCC)OCC
8709,0.0886499999999999,0.79,0.7013500000000001,C=CCCCCCCCCCCCCCCCCC
8710,0.08081714285714292,1.052,1.132817142857143,Cc1ccc2occc2c1
8711,0.022436923076923798,0.9470000000000001,0.9245630769230763,CC1CCC(O)C1
8712,0.05474049999999908,0.9470000000000001,0.892259500000001,CC(C)COCCOCCO
8713,0.001247619047619386,0.7929999999999999,0.7917523809523805,CCC(C)C#N
8714,0.05736799999999942,0.968,1.0253679999999994,CCCCC=CC(=O)O
8715,0.015771538461538004,0.7979999999999999,0.8137715384615379,CC1(C)CC=CC1
8716,0.021739230769231344,0.903,0.8812607692307687,CCOC(C)CO
8717,0.003850909090909682,0.987,0.9831490909090903,CC(O)C(C)O
8718,0.027398857142857613,1.078,1.1053988571428577,CC1(C)C(=O)Nc2ccccc21
8719,0.04374666666666727,0.805,0.7612533333333328,CCCC(C)CC=O
8720,0.058451052631578126,0.986,0.9275489473684219,CC(C)CCOC(=O)C(C)O
8721,0.02631428571428629,0.9390000000000001,0.9126857142857138,COCC1CCCO1
8722,0.12892903225806407,1.281,1.1520709677419358,COC(=O)C=C(Cl)C(=O)OC
8723,0.03092857142857164,1.744,1.7749285714285716,Clc1cccc(Cl)c1Br
8724,0.02324357142857192,1.242,1.265243571428572,Cc1cc(Cl)ccc1Cl
8725,0.054447619047618634,0.732,0.6775523809523814,CCC(CC)C(CC)CC
8726,0.022529411764705687,1.0659999999999998,1.0885294117647055,O=CCCCl
8727,0.008192000000000421,1.209,1.2171920000000005,COC(=O)c1cccc(O)c1
8728,0.04325294117647116,0.774,0.7307470588235289,CC#CCCCCCC
8729,0.09467586206896461,0.841,0.7463241379310354,CCCCCCCCCCCCCS
8730,0.02658099999999919,0.82,0.7934190000000008,CC(C)CCC(O)C(C)C
8731,0.030580999999999303,0.8240000000000001,0.7934190000000008,CCCC(C)(O)CC(C)C
8732,0.02658099999999919,0.82,0.7934190000000008,CCC(C)C(O)C(C)CC
8733,0.025143888888889188,0.821,0.7958561111111108,CCCC(C)C(C)(C)O
8734,0.021143888888889295,0.8170000000000001,0.7958561111111108,CCC(C)C(C)C(C)O
8735,0.054794117647059326,0.809,0.7542058823529407,CCC(C)C(C)C(C)=O
8736,0.012771538461538001,0.8009999999999999,0.8137715384615379,CC1=CCC(C)C1
8737,0.03008799999999945,1.5590000000000002,1.5289120000000007,CC(O)CBr
8738,0.002496250000001088,0.985,0.9874962500000011,CC1CCCC2(C)CCCCC12O
8739,0.03092857142857164,1.744,1.7749285714285716,Clc1cc(Cl)cc(Br)c1
8740,0.01765000000000061,0.7190000000000001,0.7013499999999995,C=C(C)C(CC)CC
8741,0.051515000000001976,0.823,0.771484999999998,CCCCCCCCCCCCCCCCCC1CCCCC1
8742,0.020455000000000334,1.001,1.0214550000000002,Cc1ccccc1CCO
8743,0.00213538461538465,1.5090000000000001,1.5068646153846155,O=Cc1c(F)c(F)cc(F)c1F
8744,0.03840249999999967,0.938,0.9764024999999996,CCC(C)(CC)C(=O)O
8745,0.02164611111111181,0.872,0.8936461111111118,C=CC(CC)c1ccccc1
8746,0.043060799999999344,0.7240000000000001,0.7670607999999994,CCNC(C)C
8747,0.04325294117647116,0.774,0.7307470588235289,CCC#CCCCCC
8748,0.04325294117647116,0.774,0.7307470588235289,CCCC#CCCCC
8749,0.04706079999999957,0.72,0.7670607999999995,CCCNCC
8750,0.025519999999999765,1.016,1.0415199999999998,Cc1ccc2c(c1)CC=C2
8751,0.0407818181818177,0.706,0.7467818181818177,C=CC=CCC
8752,0.05244761904761863,0.73,0.6775523809523814,CCC(C)C(C)CC(C)C
8753,0.055447619047618635,0.733,0.6775523809523814,CCC(C)C(C)C(C)CC
8754,0.06835919999999907,0.976,0.9076408000000009,COCC(C)OCC(C)OCC(C)O
8755,0.06733125000000018,0.8809999999999999,0.8136687499999997,CCC(=O)OC(C)(C)C
8756,0.007646153846153414,1.12,1.1123538461538467,COC(OC)c1ccccc1[N+](=O)[O-]
8757,0.11103636363636282,1.003,0.8919636363636371,CCCCCCO[N+](=O)[O-]
8758,0.07340625,0.912,0.83859375,COCC(COC)OC
8759,0.006067199999999606,0.972,0.9780671999999996,Cc1nc(C)c(C)o1
8760,0.06535789473684162,0.8140000000000001,0.7486421052631584,CCCC(=O)CCC(C)C
8761,0.013599999999999723,0.915,0.9014000000000003,Cc1cc(C)c(C)c(C)n1
8762,0.05961176470588203,0.982,1.041611764705882,C#CC(C)Cl
8763,0.00503428571428477,0.898,0.8929657142857153,CC(C)C1CCC(C)(O)CC1
8764,0.005914285714285983,1.379,1.384914285714286,CC(Cl)=C(Cl)Cl
8765,0.026307777777777375,0.855,0.8813077777777774,CC1OC1C
8766,0.05581714285714301,1.077,1.132817142857143,Cc1coc2ccccc12
8767,0.03356000000000081,0.9279999999999999,0.9615600000000007,Cc1cccc2c1CCCC2C
8768,0.010811739130434095,0.8540000000000001,0.843188260869566,CC(C)C(c1ccccc1)C(C)C
8769,0.03731428571428619,0.95,0.9126857142857138,CC(=O)CCCCO
8770,0.10012777777777726,0.9790000000000001,0.8788722222222228,CC(=O)CCC(=O)OC(C)C
8771,0.012493684210525657,0.836,0.8235063157894743,C=CC(O)CCCCCC
8772,0.1343122222222226,1.662,1.7963122222222225,Brc1ccoc1
8773,0.10641599999999962,1.59,1.4835840000000005,CCC(Br)C(=O)Cl
8774,0.016311111111111165,1.449,1.432688888888889,O=C(Cl)OCCl
8775,0.0011434482758621023,0.9940000000000001,0.9951434482758622,Cc1ccccc1CC#N
8776,0.032023783783784565,0.9359999999999999,0.9680237837837845,CC(N)CCc1ccccc1
8777,0.060441142857142194,0.812,0.8724411428571422,CCCC1CCNCC1
8778,0.014560000000000684,0.9470000000000001,0.9615600000000007,CCc1ccc2c(c1)CCCC2
8779,0.024531111111110393,1.028,1.0034688888888896,CC(=O)Oc1ccc(C)c(C)c1
8780,0.0375331249999995,1.07,1.0324668750000006,CCOc1cccc(C=O)c1
8781,0.045564285714284836,1.053,1.007435714285715,CCC(C)(Cl)CCl
8782,0.02741619047619026,0.99,1.0174161904761903,Cc1cnc(C)o1
8783,0.05602102564102496,1.067,1.010978974358975,CC(C)(C)c1cccc([N+](=O)[O-])c1
8784,0.004007058823529697,1.169,1.1730070588235297,COC(=O)c1cccc(C)c1O
8785,0.03158099999999919,0.825,0.7934190000000008,CCCCC(C)(O)CCC
8786,0.31653111111111043,1.32,1.0034688888888896,COC(=O)c1ccc(C)cc1C
8787,0.03560476190476125,1.053,1.0173952380952387,CCOC(=O)c1ccc(OCC)cc1
8788,0.038236666666665586,0.828,0.7897633333333344,CCCCCC(O)CCCCC
8789,0.04441750000000044,1.052,1.0964175000000005,Cc1cc2ccoc2cc1C
8790,0.01511096774193521,1.102,1.1171109677419353,Nc1ccc2c(c1)CCC2
8791,0.2544479999999991,1.2,0.9455520000000008,CC(C)c1cccc(C(C)C)c1N
8792,0.02334545454545478,0.96,0.9833454545454547,CCc1cccc(C)c1N
8793,0.027779999999999694,1.409,1.3812200000000003,O=Cc1cccc(O)c1O
8794,0.02993043478260793,1.033,1.003069565217392,CC(O)COC(C)COC(C)CO
8795,0.010650000000000603,0.7120000000000001,0.7013499999999995,CC=C(C)C(C)C
8796,0.0039791999999998495,1.15,1.1539791999999998,N#Cc1cccc(C=O)c1
8797,0.0978466666666662,1.238,1.1401533333333338,CC(C)OC(=O)C(Cl)Cl
8798,0.020982857142857636,1.0090000000000001,1.0299828571428578,COc1ccc(O)c(C(C)(C)C)c1
8799,0.022436923076923798,0.9470000000000001,0.9245630769230763,CC1CCCC1O
8800,0.023243571428571697,1.242,1.2652435714285717,Cc1cc(Cl)cc(Cl)c1
8801,0.017618124999999485,0.85,0.8676181249999995,C=CCC(C)(O)CC=C
8802,0.01815999999999951,1.52,1.5381599999999995,C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
8803,0.03457499999999891,0.826,0.791425000000001,CC(C)CCCCCCCO
8804,0.07150666666666572,1.172,1.1004933333333342,CCC(C)(Br)CC
8805,0.06850666666666605,1.169,1.100493333333334,CCCC(C)CBr
8806,0.05764999999999909,0.759,0.7013500000000009,C=CCCCCCCCCCC
8807,0.10541777777777694,1.182,1.076582222222223,CC(=O)OCC(CO)OC(C)=O
8808,0.06011099999999958,1.0190000000000001,1.0791109999999997,COc1ccco1
8809,0.07481111111111027,0.8759999999999999,0.8011888888888896,CCOC(=O)CCC(C)C
8810,0.11984577777777838,1.02,1.1398457777777784,NC(Cc1ccccc1)c1ccccc1
8811,0.153611764705882,0.888,1.041611764705882,C=C=CCCl
8812,0.05396250000000036,0.98,0.9260374999999996,CN=[N+](C)[O-]
8813,0.05779411764705933,0.812,0.7542058823529407,CCCC(C)(C)C(C)=O
8814,0.0190637500000006,0.935,0.9540637500000007,CCCCCCCCCc1cccc2ccccc12
8815,0.0370470588235301,0.7090000000000001,0.67195294117647,CCCCCC(C)C
8816,0.024270000000000014,1.166,1.14173,Cc1nnc(C)s1
8817,0.1006500000000019,0.802,0.7013499999999981,CCCCCCCCC=CCCCCCCCCCCCCC
8818,0.05681499999999917,1.168,1.1111850000000008,CCOC(C)C(=O)C(O)O
8819,0.023125925925925772,1.505,1.4818740740740741,FCOC(C(F)(F)F)C(F)(F)F
8820,0.0965470000000006,1.101,1.1975470000000006,Oc1ccccc1Cc1ccccc1
8821,0.0007163157894729544,0.8590000000000001,0.8582836842105271,CCCC(C)c1ccccc1
8822,0.01220090909090854,1.171,1.1832009090909086,CC1CC1C(=O)O
8823,0.04654098360655756,2.015,1.9684590163934426,Clc1ccc(Cl)c(I)c1
8824,0.06383000000000028,1.065,1.0011699999999997,O=C1CCOCC1
8825,0.23513333333333386,1.383,1.1478666666666661,C1OC1C1CO1
8826,0.23513333333333386,1.383,1.1478666666666661,C1OC1C1CO1
8827,0.017886666666667494,1.376,1.3938866666666674,O=C(O)CCCCCCBr
8828,0.023143888888889297,0.8190000000000001,0.7958561111111108,CCCCC(C)C(C)O
8829,0.005759999999999543,0.986,0.9917599999999995,CCc1sccc1C
8830,0.019040000000000612,1.331,1.3500400000000006,CCC=CBr
8831,0.03191076923076974,0.9640000000000001,0.9320892307692303,CC1=CCCC(=O)C1
8832,0.12414838709677323,1.126,1.0018516129032267,CC(=O)N1CCC(=O)CC1
8833,0.24939999999999984,1.8980000000000001,1.6486000000000003,O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
8834,0.04056000000000082,0.9209999999999999,0.9615600000000007,CCC1CCc2ccccc2C1
8835,0.03724357142857193,1.228,1.265243571428572,Cc1cccc(Cl)c1Cl
8836,0.09080232558139611,0.9690000000000001,1.0598023255813962,c1ccc(CC2CCCCN2)cc1
8837,0.08058260869565126,0.821,0.7404173913043487,CCCCCCC(=O)CCCC
8838,0.015552000000000676,0.93,0.9455520000000007,CCCCCCc1ccc(N)cc1
8839,0.006621333333333923,0.8440000000000001,0.8373786666666662,CCCCC=CCO
8840,0.17352033898304886,1.244,1.4175203389830489,O=C(O)C1CCc2cc(C3CCCCC3)c(Cl)cc21
8841,0.10132588235294104,0.7929999999999999,0.894325882352941,C#CCNC
8842,0.02341806451612849,0.853,0.8764180645161285,CC1CNCC(C)C1
8843,0.021930434782609032,0.966,0.9440695652173909,COCCCCl
8844,0.003716315789472846,0.862,0.8582836842105271,Cc1ccccc1CC(C)C
8845,0.09731000000000001,1.348,1.25069,C=C(C)C(=O)OCC(F)(F)C(F)C(F)(F)F
8846,0.0031793548387097914,1.028,1.0311793548387098,c1cc2c(cn1)CCCC2
8847,0.0336126470588225,0.818,0.7843873529411775,CCCCCCCCCCCCCCCCO
8848,0.01159999999999961,0.9129999999999999,0.9014000000000003,CCc1cc(C)nc(C)c1
8849,0.09100952380952387,1.338,1.429009523809524,FCOC(F)(F)C(F)F
8850,0.038236666666665586,0.828,0.7897633333333344,CCCCCCC(O)CCCC
8851,0.012531111111110382,1.016,1.0034688888888896,CCC(=O)c1cccc(OC)c1
8852,0.04464210526315826,1.187,1.1423578947368418,COCC(=O)Cl
8853,0.025650000000000506,0.727,0.7013499999999995,CC=CCC(C)(C)C
8854,0.07935483870967663,1.051,0.9716451612903233,CC(C)OC(=O)C(C)Cl
8855,0.07068000000000163,1.215,1.1443199999999984,CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]
8856,0.017573333333332553,0.8640000000000001,0.8815733333333327,CC1(N)CCCC1
8857,0.05849571428571365,1.371,1.3125042857142863,CC(C)(CO)CBr
8858,0.15861999999999976,1.5330000000000001,1.3743800000000004,CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
8859,0.0017006896551715611,0.8640000000000001,0.8622993103448285,CC(CC1CCCCC1)C1CCCCC1
8860,0.03256000000000081,1.0759999999999998,1.1085600000000007,Cc1ccc2cnccc2c1
8861,0.014560000000000684,0.9470000000000001,0.9615600000000007,CCc1cccc2c1CCCC2
8862,0.021093770491802832,1.402,1.4230937704918027,CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
8863,0.07275882352941165,1.25,1.1772411764705883,C=C(C)C(=O)OCC(F)(F)C(F)F
8864,0.09493749999999934,0.996,0.9010625000000007,CCCC(=O)C(=O)OCC
8865,0.023054193548387447,1.0390000000000001,1.0620541935483876,COc1ccc(C)c(N)c1
8866,0.013485000000000413,0.758,0.7714850000000004,CC1CC(C)CC(C)(C)C1
8867,0.009484999999999522,0.762,0.7714849999999995,CC1(C)CCC(C)(C)C1
8868,0.050316756756756176,1.3869999999999998,1.3366832432432436,CCOc1cc(Cl)c(N)c(Cl)c1
8869,0.004026470588234576,0.963,0.9589735294117654,CCC(=O)c1cccc(C)c1
8870,0.06224740740740797,1.4169999999999998,1.4792474074074078,FC(F)(F)c1ccc(Cl)nc1
8871,0.054447619047618634,0.732,0.6775523809523814,CCC(C)CC(CC)CC
8872,0.019378947368420718,1.081,1.1003789473684207,CC=C(Cl)C=O
8873,0.012207692307692808,0.752,0.7397923076923072,CC#CCC(C)C
8874,0.2179531249999992,0.963,0.7450468750000008,CCCCC=CCCCCCCCCCC=O
8875,0.017320000000001112,0.932,0.9146799999999989,C#CC(OC(=O)C1C(C=C(C)C)C1(C)C)C(C)=CCC
8876,0.0609135999999999,1.21,1.1490864,Cc1cc(Cl)n(C)n1
8877,0.11714193548387075,1.179,1.0618580645161293,CC(=O)CC(=O)OCCCl
8878,0.00379272727272828,0.856,0.8597927272727283,C1CCC(CCCCCC2CCCCC2)CC1
8879,0.06644545454545514,1.015,1.081445454545455,CCOc1cccc(-c2ccccc2)c1
8880,0.014034838709676478,0.875,0.8609651612903235,CCCC(C1CCCCC1)C1CCCCC1
8881,0.014700689655171462,0.877,0.8622993103448285,CCC(C1CCCCC1)C1CCCCC1
8882,0.015611666666665802,0.958,0.9423883333333342,CCCCOCc1ccco1
8883,0.03092857142857164,1.744,1.7749285714285716,Clc1cccc(Br)c1Cl
8884,0.013275882352940638,1.501,1.4877241176470593,Clc1ccc(C(Cl)Cl)cc1Cl
8885,0.044952380952380855,1.103,1.1479523809523808,C=C(C)OC(=O)Cl
8886,0.025143888888889188,0.821,0.7958561111111108,CCCC(CO)CCC
8887,0.005266666666666975,1.3019999999999998,1.3072666666666668,COCC(F)(F)C(F)C(F)(F)F
8888,0.061852380952380104,0.787,0.7251476190476199,CCCC#CCCCCCC
8889,0.007648571428571893,0.889,0.8813514285714281,C#CC(O)CC(C)C
8890,0.2255866666666675,2.191,1.9654133333333323,CC(Br)C(C)(Br)Br
8891,0.004516153846153337,0.843,0.8475161538461533,CC=CC(C)(C)O
8892,0.12078097560975531,1.04,0.9192190243902447,CC1=NC(CC(C)C)SC1C
8893,0.08696363636363558,0.87,0.7830363636363644,CC(=O)OC(C)CCCC(C)C
8894,0.017752941176470527,1.306,1.3237529411764706,N#CC=C(Cl)C#N
8895,0.024489999999999457,1.2229999999999999,1.1985100000000004,CC1(C)CON(Cc2ccccc2Cl)C1=O
8896,0.040985454545453104,1.04,1.0809854545454531,Cc1ccccc1COC1CC2(C(C)C)CCC1(C)O2
8897,0.11727727272727206,0.982,0.8647227272727279,CCC(OCCCOC)OC(C)=O
8898,0.18777931034482664,1.0979999999999999,1.2857793103448265,CC=CCC(C(=O)O)c1ccc(-c2ccccc2)cc1
8899,0.10057641791044891,1.146,1.045423582089551,CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C
8900,0.048237391304347677,1.177,1.2252373913043477,CC(O)CC(F)(F)F
8901,0.029281818181817743,1.558,1.5287181818181823,O=C1CC(C(=O)O)CC(=O)C1=C(O)C1CC1
8902,0.11213604651162701,1.331,1.443136046511627,CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1
8903,0.15215245283018763,1.476,1.6281524528301876,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)c(Cl)c1
8904,0.07697176470588074,1.24,1.3169717647058807,CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1
8905,0.10676000000000063,1.52,1.4132399999999994,CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl
8906,0.04811333333333323,1.45,1.4018866666666667,CSC(=O)c1cccc2nnsc12