lazar 0.0.7 → 0.0.9
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- checksums.yaml +4 -4
- data/.gitignore +3 -0
- data/README.md +2 -1
- data/VERSION +1 -1
- data/ext/lazar/extconf.rb +15 -76
- data/ext/lazar/rinstall.R +9 -0
- data/lazar.gemspec +7 -7
- data/lib/classification.rb +5 -78
- data/lib/compound.rb +201 -44
- data/lib/crossvalidation.rb +224 -121
- data/lib/dataset.rb +83 -93
- data/lib/error.rb +1 -1
- data/lib/experiment.rb +99 -0
- data/lib/feature.rb +2 -54
- data/lib/lazar.rb +47 -34
- data/lib/leave-one-out-validation.rb +205 -0
- data/lib/model.rb +131 -76
- data/lib/opentox.rb +2 -2
- data/lib/overwrite.rb +37 -0
- data/lib/physchem.rb +133 -0
- data/lib/regression.rb +117 -189
- data/lib/rest-client-wrapper.rb +4 -5
- data/lib/unique_descriptors.rb +6 -7
- data/lib/validation.rb +63 -69
- data/test/all.rb +2 -2
- data/test/classification.rb +41 -0
- data/test/compound.rb +116 -7
- data/test/data/LOAEL_log_mg_corrected_smiles.csv +567 -567
- data/test/data/LOAEL_log_mmol_corrected_smiles.csv +566 -566
- data/test/data/LOAEL_mmol_corrected_smiles.csv +568 -0
- data/test/data/batch_prediction.csv +25 -0
- data/test/data/batch_prediction_inchi_small.csv +4 -0
- data/test/data/batch_prediction_smiles_small.csv +4 -0
- data/test/data/hamster_carcinogenicity.json +3 -0
- data/test/data/loael.csv +568 -0
- data/test/dataset-long.rb +5 -8
- data/test/dataset.rb +31 -11
- data/test/default_environment.rb +11 -0
- data/test/descriptor.rb +26 -41
- data/test/error.rb +1 -3
- data/test/experiment.rb +301 -0
- data/test/feature.rb +22 -10
- data/test/lazar-long.rb +43 -23
- data/test/lazar-physchem-short.rb +19 -16
- data/test/prediction_models.rb +20 -0
- data/test/regression.rb +43 -0
- data/test/setup.rb +3 -1
- data/test/test_environment.rb +10 -0
- data/test/validation.rb +92 -26
- metadata +64 -38
- data/lib/SMARTS_InteLigand.txt +0 -983
- data/lib/bbrc.rb +0 -165
- data/lib/descriptor.rb +0 -247
- data/lib/neighbor.rb +0 -25
- data/lib/similarity.rb +0 -58
- data/mongoid.yml +0 -8
- data/test/descriptor-long.rb +0 -26
- data/test/fminer-long.rb +0 -38
- data/test/fminer.rb +0 -52
- data/test/lazar-fminer.rb +0 -50
- data/test/lazar-regression.rb +0 -27
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C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+],2.12309380508316
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O1C(=O)C(O)=C(O)C1C(O)CO,1.76137662853832
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C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,2.95101092705237
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c(cccc1)(c1)C(C)C,2.41523206875268
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O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,2.66642980233607
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O=C(OCC)c(c(ccc1)C(=O)OCC)c1,1.69992305435084
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O=C(OC(OC(OC1C)C)C1)C,3.14412407646651
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Oc(c(ccc1)C)c1C,4.30879341594785
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Oc(ccc(c1C)C)c1,3.94081663065326
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O=C(OCC)C=C,2.60605102798022
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c(cccc1)(c1)CC,2.41532120099855
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OCCO,2.39492662325430
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c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,2.04964162538818
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O=C,2.56368333860036
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O=C(O)C=CC(=O)O,2.03090237239810
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OCC(O)CO,1.12645271808123
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O=C(OC)c(ccc(O)c1)c1,2.00617304782278
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O=C(OCCC)c(ccc(O)c1)c1,2.07966468441907
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CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,2.87687871256153
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OC(C(CCC1C)C(C)C)C1,2.42080757876423
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O=C(O)C(=C)C,2.54049719303574
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O=C(OC)c(c(O)ccc1)c1,2.62596180611118
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Oc(cccc1)c1,2.43708305310291
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O=C(OCCC)c(cc(O)c(O)c1O)c1,2.3902301635117
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OCC(O)C1C(O)=C(O)C(=O)O1,2.05436782171583
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|
+
c(cccc1)(c1)C=C,3.69543631002744
|
|
28
|
+
O=Cc(occ1)c1,3.20450009536782
|
|
29
|
+
NCCNc1cccc2ccccc12,3.37247609215110
|
|
30
|
+
CN(C)(C)CCCl,2.64921593816204
|
|
31
|
+
O=C(Nc(ccc(c1)C(=O)CCl)c1)C,2.12695072080225
|
|
32
|
+
c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,4.04444942813338
|
|
33
|
+
CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),4.491054148917
|
|
34
|
+
O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3,2.36568501290040
|
|
35
|
+
O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,3.02438986505162
|
|
36
|
+
Cc1cccc(CC)c1N(C(=O)CCl)COCC,3.73201897895503
|
|
37
|
+
C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+],3.32865137721601
|
|
38
|
+
CCc1cccc(CC)c1N(COC)C(=O)CCl,4.25489772423536
|
|
39
|
+
O=C(Nc(ccc(OCC)c1N)c1)C,2.21459876477238
|
|
40
|
+
Oc(ccc(N)c1)c1,2.20160364320713
|
|
41
|
+
CC(N)CC(=CC=C1)C=C1,4.43202666692597
|
|
42
|
+
O(c(ccc(c1)C=CC)c1)C,2.63429468422019
|
|
43
|
+
COc1ccc(N)cc1,2.41466474972438
|
|
44
|
+
O=C(O)c(c(N)ccc1)c1,1.69766082403086
|
|
45
|
+
Clc2cccc(c2)c1ccccc1,4.67360340221543
|
|
46
|
+
O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O,3.30147753146833
|
|
47
|
+
n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3,5.00327683569969
|
|
48
|
+
COC(=O)NS(=O)(=O)c1ccc(N)cc1,3.10691015775373
|
|
49
|
+
S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),5.94520088604013
|
|
50
|
+
CNC(=O)Oc1ccccc1OC(C)C,3.62167823549204
|
|
51
|
+
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,4.07003600375764
|
|
52
|
+
O=S(O)(=O)C(=CC=C1)C=C1CN(CC)=C(C=C2)C=CC2=C(C(C=C3)=CC=C3N(C)C)C(C=C4)=CC=C4N(CC)CC(C=C5)=CC(=C5)S(=O)(=O)O,2.99569446127058
|
|
53
|
+
c(c(cccc1)c1)(cccc2)c2,2.79016633269067
|
|
54
|
+
BrC(Cl)Cl,3.10044647372987
|
|
55
|
+
ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),4.46372003271591
|
|
56
|
+
O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,4.11054922260167
|
|
57
|
+
CC1=C(SCCO1)C(=O)Nc2ccccc2,3.89450458533419
|
|
58
|
+
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.18118555259066
|
|
59
|
+
O=C(O)CCl,3.49829685836143
|
|
60
|
+
ClC(=CC=C1N)C=C1,4.32760254782945
|
|
61
|
+
CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,4.57623015760927
|
|
62
|
+
n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl,4.15566728690676
|
|
63
|
+
OS(=O)(=O)C(C(=CC=C2)C1=C2)=CC=C1N=NC(C(O)=C3N=NC(C(C=C5)=C4C=C5)=CC=C4S(O)(=O)=O)=CC(=C3O)CO,2.91745349144784
|
|
64
|
+
S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,5.65653611167129
|
|
65
|
+
CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C,4.86289269710557
|
|
66
|
+
C(C1C2C(C(O)C(O1)OC8C(OC(OC7C(OC(OC6C(OC(OC5C(C(C(OC4C(C(C(OC3C(C(C(O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)C(C6O)O)CO)C(C7O)O)CO)C(C8O)O)CO)O)O,2.85087205247326
|
|
67
|
+
n1c(N)nc(N)nc1NC2CC2,4.04449742637606
|
|
68
|
+
COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,2.82212129862366
|
|
69
|
+
O=C(O)C(Cl)(Cl)C,3.70545399970477
|
|
70
|
+
Nc1cc(N)c(O)cc1,3.69597355155454
|
|
71
|
+
FC(F)(Cl)Cl,2.90638355650622
|
|
72
|
+
ClCCl,3.23010431252803
|
|
73
|
+
O=P(OC)(OC)OC=C(Cl)Cl,4.98261676287965
|
|
74
|
+
OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,4.26774140719551
|
|
75
|
+
ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,6.88185159467056
|
|
76
|
+
CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3,3.2998650117386
|
|
77
|
+
O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,4.58922787551359
|
|
78
|
+
CC1=C(C)S(=O)(=O)CCS1(=O)=O,4.32277979319225
|
|
79
|
+
O=C(NC)CSP(OC)(OC)=S,5.96238343177818
|
|
80
|
+
COc1ccc(N)c(OC)c1,2.74428856020296
|
|
81
|
+
COP(=O)OC,3.04158586769746
|
|
82
|
+
CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1,3.72891101170516
|
|
83
|
+
CN(C)C(=O)C(c1ccccc1)c2ccccc2,3.90184372972497
|
|
84
|
+
N(c(cccc1)c1)c(cccc2)c2,3.73709625897028
|
|
85
|
+
C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,5.50194904825203
|
|
86
|
+
CCOP(=S)(OCC)SCCSCC,6.43839047104826
|
|
87
|
+
NC(=S)NNC(N)=S,2.20039466208170
|
|
88
|
+
O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,4.58938077582749
|
|
89
|
+
O=P(O)(O)CCCl,2.98375855767924
|
|
90
|
+
O=C(OCC)C(O1)C1(c(cccc2)c2)C,3.07133013436744
|
|
91
|
+
COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3,4.30008455052816
|
|
92
|
+
CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,4.11967251914367
|
|
93
|
+
c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,5.30355258529792
|
|
94
|
+
S=P(OCC)(Sc1ccccc1)CC,5.192858916992
|
|
95
|
+
n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC,4.19021010110931
|
|
96
|
+
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.76466896003284
|
|
97
|
+
O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O,5.17048924956396
|
|
98
|
+
O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2,3.70296927879496
|
|
99
|
+
n(c(c(ccc1)cc2)c1O)c2,3.00650487851870
|
|
100
|
+
c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,3.87095923630552
|
|
101
|
+
COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2,3.81664542550781
|
|
102
|
+
n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC,3.12325069281768
|
|
103
|
+
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,3.82001485148442
|
|
104
|
+
CN(C)(CCC1)CC1,2.88160770091708
|
|
105
|
+
O=P(SCCCC)(SCCCC)SCCCC,5.40072574498715
|
|
106
|
+
COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,3.65023995836629
|
|
107
|
+
S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.17945311726922
|
|
108
|
+
CNC(=O)ON=C(C)SC,4.21007789203115
|
|
109
|
+
COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O),6.02235818715591
|
|
110
|
+
O=C1N(N)C(SC)=NN=C1C(C)(C)C,4.15490651136806
|
|
111
|
+
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,5.27964840060116
|
|
112
|
+
OC(C(N)C1O)C(C)OC1(C)OC(CC(C)(C(C2O)C(O)=O)OC(O)(C2)CC(O)CC(C)(O3)C3C=C4)C=CC=CC=CC=CCC(C)OC4=O,3.99258108069112
|
|
113
|
+
O=N(=O)c(ccc(c1N)C)c1,4.27918373941654
|
|
114
|
+
O=N(=O)c(c(N)ccc1N)c1,3.24556564669417
|
|
115
|
+
O=C(O)C(=C(N)C=C1N(=O)=O)C=C1,2.18667157840130
|
|
116
|
+
O=N(=O)c(c(c(ccc1)cc2)c1)c2,3.0209838975238
|
|
117
|
+
c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2,3.26105456902449
|
|
118
|
+
CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C,4.83912722706429
|
|
119
|
+
CNC(=O)ON=C(SC)C(=O)N(C)C,4.64199221806157
|
|
120
|
+
CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,4.92021372679140
|
|
121
|
+
Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl,4.42543075349016
|
|
122
|
+
NC(=N)NC(=N)NCCc1ccccc1,3.44898061811695
|
|
123
|
+
COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),4.20046887469431
|
|
124
|
+
CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,4.38676470716829
|
|
125
|
+
ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl,5.73572355899233
|
|
126
|
+
O=C(OC(=O)c1cccc2)c12,2.09688233455707
|
|
127
|
+
Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl,3.60469254298773
|
|
128
|
+
CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,5.08683453410041
|
|
129
|
+
Nc3ccc2cc1ccc(N)cc1nc2c3,3.64856042750458
|
|
130
|
+
CCC(=O)Nc1ccc(Cl)c(Cl)c1,4.03758556402413
|
|
131
|
+
Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,4.13636586052483
|
|
132
|
+
O=C(N)c(nccn1)c1,2.19322585277166
|
|
133
|
+
Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1,2.17199481319419
|
|
134
|
+
CCC(O)(C)C#C,3.32910149752408
|
|
135
|
+
CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC,4.56776852431159
|
|
136
|
+
O=C(NS(=O)(=O)c1cccc2)c12,1.70634501494627
|
|
137
|
+
c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C,3.34350563448343
|
|
138
|
+
n(c(nc(n1)NCC)NCC)c1Cl,4.60564260851438
|
|
139
|
+
O=[S](NC1CCCCC1)(=O)[O-].[Na+],1.74712743618051
|
|
140
|
+
O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC,1.70187402783236
|
|
141
|
+
O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC,1.77657920852493
|
|
142
|
+
O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2,3.92604632938062
|
|
143
|
+
CCNc1nc(NC(C)(C)C)nc(SC)n1,4.2065674883771
|
|
144
|
+
Oc(c(cc(c1)C(C)(C)C)Cl)c1,2.93192524190336
|
|
145
|
+
C(C(Cl)Cl)(Cl)Cl,3.19149572716769
|
|
146
|
+
COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,3.5634357799466
|
|
147
|
+
CCN(CC)C(=O)SCc1ccc(Cl)cc1,4.71227844003234
|
|
148
|
+
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,4.0293761165818
|
|
149
|
+
N(C(=S)SSC(N(C)C)=S)(C)C,4.20490259955842
|
|
150
|
+
c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C,2.37359490910830
|
|
151
|
+
Cc1cc(N)ccc1NOS(O)(=O)=O,3.07409722667645
|
|
152
|
+
C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,5.34570506657104
|
|
153
|
+
O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1,4.40736115725459
|
|
154
|
+
FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,3.92334642542511
|
|
155
|
+
Cc1cc(C)c(N)cc1C,3.33165612180841
|
|
156
|
+
CC(O)(C(O)C(O1)C)CC1(C)OC(C(C)O2)C(C(O)C2(C)OC(C(C)C(O)CC(=O)OC(CC)C3COC(C(OC)C4OC)OC(C)C4O)C(CC=O)CC(C)C(=O)C=CC(=C3)C)N(C)C,3.27607248348466
|
|
157
|
+
c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O),3.59380666266014
|
|
158
|
+
O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12,6.20735970305
|
|
159
|
+
COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O,3.26276588262396
|
|
160
|
+
CC(C(=O)O)OC1=CC(=CC=C1)Cl,3.30237197471763
|
|
161
|
+
P12P3P1P23,1.92514612424786
|
|
162
|
+
C(CO)O,2.19080664059838
|
|
163
|
+
CCCCOCC(C)OCC(C)O,3.17218289921228
|
|
164
|
+
C(CO)O,1.49183663626236
|
|
165
|
+
C(CO)O,1.82907880458079
|
|
166
|
+
[O-][As](=O)([O-])[O-],4.34688225631145
|
|
167
|
+
[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,5.1159116373222
|
|
168
|
+
N(C(=S)SSC(N(C)C)=S)(C)C,4.32029601826049
|
|
169
|
+
COP(=O)(N)SC,5.19537431180606
|
|
170
|
+
N(C(=S)SSC(N(C)C)=S)(C)C,4.64300653228067
|
|
171
|
+
COP(=O)(NC(=O)(C))SC,3.71877648742193
|
|
172
|
+
C1=CC=C(C=C1)NC(=O)NC2=CN=NS2,3.86579667362138
|
|
173
|
+
CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C,5.83934493677328
|
|
174
|
+
CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC,4.54957865212472
|
|
175
|
+
CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,5.3072756271046
|
|
176
|
+
NC(CCCC1)C1,3.22924248946341
|
|
177
|
+
CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,4.00572916683684
|
|
178
|
+
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,5.91357931241363
|
|
179
|
+
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,3.29065345190954
|
|
180
|
+
OC(=O)CNCP(O)(O)=O,2.22807446683025
|
|
181
|
+
C1CNC(=S)N1,5.64754514108144
|
|
182
|
+
O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,4.6004830749906
|
|
183
|
+
C1=CC=C2C(=C1)NC(=S)S2,2.34830823871711
|
|
184
|
+
CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,4.54479494223028
|
|
185
|
+
c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl,5.99211484281248
|
|
186
|
+
COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,3.44172416093488
|
|
187
|
+
C1=CC(=CC=C1Cl)Cl,2.690201870583
|
|
188
|
+
CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.63075480518045
|
|
189
|
+
COP(=O)(OC)OC=C(Cl)Cl,5.01190613898164
|
|
190
|
+
CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,5.84103248074378
|
|
191
|
+
CNC(=O)N(C)c1nnc(s1)C(C)(C)C,3.75647357868479
|
|
192
|
+
CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,3.13153975286541
|
|
193
|
+
CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl,4.41694364962485
|
|
194
|
+
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.54086743953507
|
|
195
|
+
C(#N)c(c(c(c(c1C(#N))Cl)Cl)Cl)c1Cl,4.82267631193248
|
|
196
|
+
O=C(OCC)C(O)(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2,4.24731476483975
|
|
197
|
+
O=C(N(C)C)Nc(ccc(c1)Cl)c1,3.2011773320931
|
|
198
|
+
O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12,3.47797354595327
|
|
199
|
+
CCc1cccc(C)c1N(C(C)COC)C(=O)CCl,3.27691146056582
|
|
200
|
+
C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,4.64549583771218
|
|
201
|
+
CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,5.2845529417803
|
|
202
|
+
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.80088113268728
|
|
203
|
+
COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl,3.80827186579208
|
|
204
|
+
C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,7.56218566972996
|
|
205
|
+
CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.19455618753918
|
|
206
|
+
CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21,3.43353645191675
|
|
207
|
+
ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.17413857281627
|
|
208
|
+
CC(=CC(=O)NC)OP(=O)(OC)OC,5.6954106911713
|
|
209
|
+
CC(C)C1(C)N=C(NC1(=O))c3nc2ccccc2cc3C(=O)(O),4.19219820184676
|
|
210
|
+
CC(C)Nc1nc(Cl)nc(NC(C)C)n1,3.66220959497816
|
|
211
|
+
CC(C(=O)O)(Cl)Cl,3.45627084235452
|
|
212
|
+
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.76271618915143
|
|
213
|
+
O=C(NC)CSP(OC)(OC)=S,4.6613534361142
|
|
214
|
+
C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl,7.70850413051807
|
|
215
|
+
COC(=O)C1=CC=CC=C1C(=O)OC,1.98718344722018
|
|
216
|
+
CCOP(=S)(OCC)SCSC(C)(C)C,6.76107133056166
|
|
217
|
+
CCC(C)SP(=O)(OCC)SC(C)CC,6.0340541201743
|
|
218
|
+
CCOP(=S)(OCC)SCSC(C)(C)C,5.1590113392337
|
|
219
|
+
C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl,4.79534478918374
|
|
220
|
+
O=C(O)C(C(C(=O)O)C(O1)CC2)C12,3.20919319571953
|
|
221
|
+
O=C(Oc(c(OC(C1)(C)C)c1cc2)c2)NC,4.64591798599928
|
|
222
|
+
Oc(c(c(c(c1)Cl)Cl)Cc(c(c(cc2Cl)Cl)Cl)c2O)c1Cl,4.9105214638308
|
|
223
|
+
CC1(CON(C1=O)CC2=CC=CC=C2Cl)C,4.04722605916309
|
|
224
|
+
CCC(C)N1C(=O)C(=C(NC1=O)C)Br,3.6209530011803
|
|
225
|
+
CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC,5.17081600643967
|
|
226
|
+
CNC(=O)OC1=CC=CC(=C1)N=CN(C)C,4.24798445482129
|
|
227
|
+
CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C,3.76184922452045
|
|
228
|
+
CCOP(=S)(CC)SC1=CC=CC=C1,4.6925459996104
|
|
229
|
+
CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O,5.19738625502110
|
|
230
|
+
N1CC(C)(C)CNC1=NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc3ccc(C(F)(F)F)cc3,4.99517458001903
|
|
231
|
+
CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F,4.9591800647055
|
|
232
|
+
CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C,4.45886884853594
|
|
233
|
+
S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.57739312594126
|
|
234
|
+
CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,4.38691132629296
|
|
235
|
+
S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),5.14932086869605
|
|
236
|
+
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F,3.72005974473228
|
|
237
|
+
O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,3.77865560759679
|
|
238
|
+
CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,4.34489545637121
|
|
239
|
+
O=C(ON=CC(SC)(C)C)NC,6.27935493374302
|
|
240
|
+
ClC(Cl)(Cl)CC1(OC1)c2cc(Cl)cc(Cl)c2,4.02860782189294
|
|
241
|
+
CCC1CCCC(C(C(=O)C2CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5CC(C(C(C5OC)OC)OC)C)C)OC6CCC(C(O6)C)N(C)C,4.48549336200642
|
|
242
|
+
CC(C)(C)C(=NOC(=O)NC)CSC,4.56093515068149
|
|
243
|
+
CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl,3.81685069684023
|
|
244
|
+
CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C,3.12242048929166
|
|
245
|
+
C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,4.47732480426449
|
|
246
|
+
CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC,3.00221511481659
|
|
247
|
+
CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C,3.68988952034363
|
|
248
|
+
C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl,3.85273501931079
|
|
249
|
+
CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl,4.47670895789257
|
|
250
|
+
CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC,5.04368703263975
|
|
251
|
+
CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C,4.27743796844594
|
|
252
|
+
CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C,3.76093729967937
|
|
253
|
+
COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl,5.03145309127161
|
|
254
|
+
CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2,3.95268441956944
|
|
255
|
+
CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl,4.53591743757444
|
|
256
|
+
CC(C)=CC3C(C(=O)OCc2coc(Cc1ccccc1)c2)C3(C)C,3.4325717246993
|
|
257
|
+
CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC,4.44776025923588
|
|
258
|
+
CC1=CC(=C(C(=C1)OC(=O)NC)C)C,3.513780491163
|
|
259
|
+
CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C,3.26228942932097
|
|
260
|
+
CC1=C2C(=CC=C1)SC3=NN=CN23,3.78564431476757
|
|
261
|
+
CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,3.55619540984755
|
|
262
|
+
CCCN(CCC)C(=O)SCC,4.32294999482974
|
|
263
|
+
CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC,3.82926385227003
|
|
264
|
+
COP(=S)(OC)Oc1ccc(SC)c(C)c1,4.87052572632858
|
|
265
|
+
COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC,3.92309028461827
|
|
266
|
+
CCSC(=O)N(CC(C)C)CC(C)C,3.33720244245390
|
|
267
|
+
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1,4.42326053700057
|
|
268
|
+
CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C,3.36853572230648
|
|
269
|
+
CC1=CC(=CC(=C1C)C)OC(=O)NC,4.28610219788592
|
|
270
|
+
CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl,5.53512353543065
|
|
271
|
+
C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O,3.63845107729718
|
|
272
|
+
C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,5.00270088682186
|
|
273
|
+
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],3.37340446386955
|
|
274
|
+
CCCC(=NOCC)C1C(=O)CC(CC1=O)CC(C)SCC,4.29612718117234
|
|
275
|
+
ClC2(Cl)C4(Cl)C1(Cl)C5(Cl)C(Cl)(Cl)C3(Cl)C1(Cl)C2(Cl)C3(Cl)C45Cl,5.89173094758972
|
|
276
|
+
CCN(C1CCCCC1)C(=O)SCC,4.85603479370532
|
|
277
|
+
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl,3.260038251795
|
|
278
|
+
C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F,2.70762229375841
|
|
279
|
+
CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C,3.49996484386965
|
|
280
|
+
C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br,4.76483992624863
|
|
281
|
+
C1=NNC(=N1)N,4.52675248773797
|
|
282
|
+
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,4.16607614499238
|
|
283
|
+
C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl,5.08373349418451
|
|
284
|
+
FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,2.52540641675307
|
|
285
|
+
CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,3.60553192639024
|
|
286
|
+
C1=CC(=C(C(=C1)Cl)C#N)Cl,4.83761727241192
|
|
287
|
+
C1C(O1)COC2=CC=CC=C2C3=CC=CC=C3,2.65565785542345
|
|
288
|
+
CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.92199532671878
|
|
289
|
+
O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,3.97297179822463
|
|
290
|
+
C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl,2.50482391995124
|
|
291
|
+
CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl,3.85597533208895
|
|
292
|
+
CCCN(CCCl)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],3.24487034075484
|
|
293
|
+
C1=CC=C(C=C1)C2=CC=CC=C2O,2.23097792739447
|
|
294
|
+
O=C(N(C)C)Nc(cccc1C(F)(F)F)c1,4.18977535089103
|
|
295
|
+
C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl,5.36343657222619
|
|
296
|
+
Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,4.7008945110302
|
|
297
|
+
CC1=CC(=C(C=C1NC(=O)C)NS(=O)(=O)C(F)(F)F)C,4.05086251778066
|
|
298
|
+
C(=C(I)I)(I)I,4.02664705683052
|
|
299
|
+
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F,6.8624770260417
|
|
300
|
+
O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,4.57165200886706
|
|
301
|
+
CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,4.09142710541740
|
|
302
|
+
CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3,4.49470628000702
|
|
303
|
+
CC(C)N(C(=O)CCl)c1ccccc1,3.96396832169828
|
|
304
|
+
CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C,2.71813034538638
|
|
305
|
+
CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,4.25443178297333
|
|
306
|
+
CN1CN(C(=S)SC1)C,3.73313384224274
|
|
307
|
+
ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,3.74434218472656
|
|
308
|
+
ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,6.28927348401756
|
|
309
|
+
CCOC(=O)CN1C2=C(C=CC=C2Cl)SC1=O,4.33721159291063
|
|
310
|
+
CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],4.0760849833355
|
|
311
|
+
C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,3.92533540454444
|
|
312
|
+
CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O,4.28689742390489
|
|
313
|
+
CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3,4.92723460128442
|
|
314
|
+
C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,3.70167089115788
|
|
315
|
+
C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],3.13990879364539
|
|
316
|
+
CC1=C(C=C(C=C1C(=O)N)[N+](=O)[O-])[N+](=O)[O-],4.55660790505055
|
|
317
|
+
CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F,2.81064866255668
|
|
318
|
+
OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,5.17083139418745
|
|
319
|
+
O=P(O)(O)CCCl,2.51051495802278
|
|
320
|
+
CN(C(=O)NC1=CC=C(C=C1)Br)OC,4.31655713179121
|
|
321
|
+
CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC,4.0796286862285
|
|
322
|
+
CC(C)(C)C1=NN=C(S1)N2C(CN(C2=O)C)O,3.70982035175725
|
|
323
|
+
S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,5.32917717728496
|
|
324
|
+
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(OC)nc(C)n2,4.50011608554638
|
|
325
|
+
C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,5.37945812670042
|
|
326
|
+
CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-],5.78008872366218
|
|
327
|
+
COc1c(Cl)ccc(Cl)c1C(=O)(O),3.28376800169458
|
|
328
|
+
CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,5.30552261110582
|
|
329
|
+
C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl,5.10001384041789
|
|
330
|
+
c1ccc2nc(NC(=O)OC)n(C(=O)NCCCC)c2c1,3.40217570413585
|
|
331
|
+
CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],4.25309221972639
|
|
332
|
+
CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O,4.13022504615292
|
|
333
|
+
CCNC(=O)NC(=O)C(=NOC)C#N,3.81561566158005
|
|
334
|
+
CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],3.95628893719942
|
|
335
|
+
CC1=NC=C(N1CCO)[N+](=O)[O-],3.05729569283336
|
|
336
|
+
O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,2.77313899543591
|
|
337
|
+
CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,3.54465374823881
|
|
338
|
+
CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O,4.82512253178873
|
|
339
|
+
CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O,3.81454188371475
|
|
340
|
+
C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,5.9922949848715
|
|
341
|
+
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,4.47176647572299
|
|
342
|
+
CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C,5.13623540476555
|
|
343
|
+
CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3,4.25445174537182
|
|
344
|
+
CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,4.28018891498254
|
|
345
|
+
CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,5.30057855955201
|
|
346
|
+
C1=CC(=CC=C1C(CN)O)O,2.78725763359614
|
|
347
|
+
CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O,3.74554900711723
|
|
348
|
+
c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,4.20939714153443
|
|
349
|
+
CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],3.77134379610358
|
|
350
|
+
C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl,3.18978539843532
|
|
351
|
+
CCCCC1=C(NC(=NC1=O)NCC)C,3.92280444363211
|
|
352
|
+
n(c(nc(n1)NCC)NCC)c1Cl,4.58033674324961
|
|
353
|
+
FC(F)(F)C(C=C1N(=O)=O)=CC(N(=O)=O)=C1N(CC)CC(C)=C,4.42587730748324
|
|
354
|
+
C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3,4.11903913677133
|
|
355
|
+
CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],3.94325990345253
|
|
356
|
+
CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl,4.60419765136131
|
|
357
|
+
CCC1=C(C(=CC=C1)CC)N(CNC(=O)C)C(=O)CCl,3.67657281690409
|
|
358
|
+
NC(=N)NCCCCCCCCCCCC(OC(=O)C),3.99309483347533
|
|
359
|
+
C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl,2.75857660132254
|
|
360
|
+
CC(C)C(C(=O)OC(C(#N))c2cccc(Oc1ccccc1)c2)c3ccc(Cl)cc3,4.22520594870835
|
|
361
|
+
CC(C)C1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C(C)C)O,4.09683471023993
|
|
362
|
+
CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],3.92606530797808
|
|
363
|
+
CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl,3.74923930876524
|
|
364
|
+
CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,4.3407141033807
|
|
365
|
+
CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC,3.06493353581742
|
|
366
|
+
CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2,3.84966174557959
|
|
367
|
+
CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,4.87646988000983
|
|
368
|
+
Clc1ccccc1c2nnc(c3ccccc3Cl)nn2,4.1806220183605
|
|
369
|
+
CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2,4.4790525467538
|
|
370
|
+
CCC1=C(C(=CC=C1)CC)N(CC(=O)OCC)C(=O)CCl,3.79491137150459
|
|
371
|
+
c1(O2)c(CC2(C)C)cccc1OC(=O)N(C)SN(CCCC)CCCC,4.18246564622765
|
|
372
|
+
CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F,5.10648736510651
|
|
373
|
+
COC1=CC(=C(C=C1Cl)OC)Cl,3.21917344408706
|
|
374
|
+
CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C,4.39966173548004
|
|
375
|
+
n(c(nc(n1)NC(C)C)NCC)c1Cl,3.93587643048823
|
|
376
|
+
CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O,3.8694430122441
|
|
377
|
+
CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),3.8625999735624
|
|
378
|
+
c1cc(OC(F)(F)F)ccc1C(O)(C(C)C)c2cncnc2,4.41176854866759
|
|
379
|
+
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,4.10964043198952
|
|
380
|
+
C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O,3.46138721019571
|
|
381
|
+
CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],4.8417219607834
|
|
382
|
+
CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],3.96545863474241
|
|
383
|
+
CCSC(=O)N1CCCCCC1,4.10198823735002
|
|
384
|
+
CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C,3.86588082257473
|
|
385
|
+
ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),4.36681001970786
|
|
386
|
+
COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F,3.52443042732356
|
|
387
|
+
CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,4.07300621285581
|
|
388
|
+
CC1=C(C=CC(=C1)Cl)OCC(=O)O,4.70031198338967
|
|
389
|
+
COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC,3.81158305905272
|
|
390
|
+
C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl,5.15835722073531
|
|
391
|
+
[O-]Br(=O)=O,4.3215481796762
|
|
392
|
+
OP(=O)OCC,2.4395258763695
|
|
393
|
+
COP(N)(=O)SC,6.14961682124539
|
|
394
|
+
CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,5.30586339308612
|
|
395
|
+
CCOP(=S)(OCC)SCCSCC,6.8363304797203
|
|
396
|
+
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,5.28383935473594
|
|
397
|
+
O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC,2.39277487311710
|
|
398
|
+
CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,4.46746902029786
|
|
399
399
|
[C@@]14([C@@H]5OCC1=CC=C[C@@H]([C@H](O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)OC)C(=CC[C@@H]6C[C@H](OC([C@@H]4C=C([C@H]5O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)C)O,5.64002822248439
|
|
400
|
-
|
|
401
|
-
|
|
402
|
-
|
|
403
|
-
|
|
404
|
-
|
|
405
|
-
|
|
406
|
-
|
|
407
|
-
|
|
408
|
-
|
|
409
|
-
|
|
410
|
-
|
|
411
|
-
|
|
412
|
-
|
|
413
|
-
|
|
414
|
-
|
|
415
|
-
|
|
416
|
-
|
|
417
|
-
|
|
418
|
-
|
|
419
|
-
|
|
420
|
-
|
|
421
|
-
|
|
422
|
-
|
|
423
|
-
|
|
424
|
-
|
|
425
|
-
|
|
426
|
-
|
|
427
|
-
|
|
428
|
-
|
|
429
|
-
|
|
430
|
-
|
|
431
|
-
|
|
432
|
-
|
|
433
|
-
|
|
434
|
-
|
|
435
|
-
|
|
436
|
-
|
|
437
|
-
|
|
438
|
-
|
|
439
|
-
|
|
440
|
-
|
|
441
|
-
|
|
442
|
-
|
|
443
|
-
|
|
444
|
-
|
|
445
|
-
|
|
446
|
-
|
|
447
|
-
|
|
448
|
-
|
|
449
|
-
|
|
450
|
-
|
|
451
|
-
|
|
452
|
-
|
|
453
|
-
|
|
454
|
-
|
|
455
|
-
|
|
456
|
-
|
|
457
|
-
|
|
458
|
-
|
|
459
|
-
|
|
460
|
-
|
|
461
|
-
|
|
462
|
-
|
|
463
|
-
|
|
464
|
-
|
|
465
|
-
|
|
466
|
-
|
|
467
|
-
|
|
468
|
-
|
|
469
|
-
|
|
470
|
-
|
|
471
|
-
|
|
472
|
-
|
|
473
|
-
|
|
474
|
-
|
|
475
|
-
|
|
476
|
-
|
|
477
|
-
|
|
478
|
-
|
|
479
|
-
|
|
480
|
-
|
|
481
|
-
|
|
482
|
-
|
|
483
|
-
|
|
484
|
-
|
|
485
|
-
|
|
486
|
-
|
|
487
|
-
|
|
488
|
-
|
|
489
|
-
|
|
490
|
-
|
|
491
|
-
|
|
492
|
-
|
|
493
|
-
|
|
494
|
-
|
|
495
|
-
|
|
496
|
-
|
|
497
|
-
|
|
498
|
-
|
|
499
|
-
|
|
500
|
-
|
|
501
|
-
|
|
502
|
-
|
|
503
|
-
|
|
504
|
-
|
|
505
|
-
|
|
506
|
-
|
|
507
|
-
|
|
508
|
-
|
|
509
|
-
|
|
510
|
-
|
|
511
|
-
|
|
512
|
-
|
|
513
|
-
|
|
514
|
-
|
|
515
|
-
|
|
516
|
-
|
|
517
|
-
|
|
518
|
-
|
|
519
|
-
|
|
520
|
-
|
|
521
|
-
|
|
522
|
-
|
|
523
|
-
|
|
524
|
-
|
|
525
|
-
|
|
526
|
-
|
|
527
|
-
|
|
528
|
-
|
|
529
|
-
|
|
530
|
-
|
|
531
|
-
|
|
532
|
-
|
|
533
|
-
|
|
534
|
-
|
|
535
|
-
|
|
536
|
-
|
|
537
|
-
|
|
538
|
-
|
|
539
|
-
|
|
540
|
-
|
|
541
|
-
|
|
542
|
-
|
|
543
|
-
|
|
544
|
-
|
|
545
|
-
|
|
546
|
-
|
|
547
|
-
|
|
548
|
-
|
|
549
|
-
|
|
550
|
-
|
|
551
|
-
|
|
552
|
-
|
|
553
|
-
|
|
554
|
-
|
|
555
|
-
|
|
556
|
-
|
|
557
|
-
|
|
558
|
-
|
|
559
|
-
|
|
560
|
-
|
|
561
|
-
|
|
562
|
-
|
|
563
|
-
|
|
564
|
-
|
|
565
|
-
|
|
566
|
-
|
|
567
|
-
|
|
568
|
-
|
|
400
|
+
O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,3.83664755457448
|
|
401
|
+
S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.38357309992515
|
|
402
|
+
C(#N)Cl,2.94356799915553
|
|
403
|
+
C(#N)Br,2.93862388168010
|
|
404
|
+
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,6.15165939778125
|
|
405
|
+
c(cccc1)(c1)C(C)C,2.56004605053309
|
|
406
|
+
CCCN(CCC)C(=O)SCC,3.87925249559703
|
|
407
|
+
NC(CCCC1)C1,3.21824710516194
|
|
408
|
+
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,4.83439806636601
|
|
409
|
+
CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.32972480951647
|
|
410
|
+
COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,4.52109130295968
|
|
411
|
+
COC(=O)C1=CC=C(C=C1)C(=O)OC,3.19130342987610
|
|
412
|
+
N(C(=S)NC1)C1,5.611332968427
|
|
413
|
+
O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,4.99842308366263
|
|
414
|
+
c(cccc1)(c1)C=C,2.56281074475285
|
|
415
|
+
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2,3.18339945768247
|
|
416
|
+
C1=CC(=CC=C1N)Cl,4.00884378520503
|
|
417
|
+
FC(F)(F)C(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cc(Oc3ccccc3)ccc2,4.55615777900042
|
|
418
|
+
C(Cl)(Br)Br,3.86380195834146
|
|
419
|
+
C=C(Cl)Cl,3.84038967397096
|
|
420
|
+
C(C=CCl)Cl,4.33763486202989
|
|
421
|
+
COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,3.86446577561058
|
|
422
|
+
Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1,3.65950992099517
|
|
423
|
+
O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2,2.82255713911138
|
|
424
|
+
O=C(NCCCC1)C1,2.95677386828604
|
|
425
|
+
c(cccc1)(c1)Cl,2.97219087736775
|
|
426
|
+
C(Cl)(Cl)Cl,3.29877173860401
|
|
427
|
+
ClCCl,3.20825373509371
|
|
428
|
+
C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,6.48391158599853
|
|
429
|
+
OCCO,1.79286663192634
|
|
430
|
+
O=C(C=C(CC1(C)C)C)C1,2.88767656912200
|
|
431
|
+
C(F)(Cl)(Cl)Cl,2.59506047452425
|
|
432
|
+
CCc1cccc(CC)c1N(COC)C(=O)CCl,4.28486094761281
|
|
433
|
+
c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,4.92723460128442
|
|
434
|
+
n1c(Cl)cc(OC)nc1NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC,3.52095051170688
|
|
435
|
+
O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,4.60022325981506
|
|
436
|
+
c(cccc1)(c1)CC,2.56208837510252
|
|
437
|
+
O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,3.87004900844397
|
|
438
|
+
Clc1cc(C(F)(F)F)cnc1Oc2ccc(OC(C)C(=O)OC)cc2,5.57487232351041
|
|
439
|
+
C#N,2.94040947259108
|
|
440
|
+
ClC(C(OC(C=C2C(=O)OC(C)C(=O)OCC)=CC=C2N(=O)=O)=C1)=CC=C1C(F)(F)F,3.96545863474241
|
|
441
|
+
c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,3.77270454387038
|
|
442
|
+
O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,3.88631461533234
|
|
443
|
+
CN(=CC=C1C(C=C2)=CC=N2C)C=C1,4.69607191571383
|
|
444
|
+
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],4.20441460583146
|
|
445
|
+
C(=C)Cl,4.68192429615426
|
|
446
|
+
C1CCC(=O)CC1,2.03281793688456
|
|
447
|
+
CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,4.14541137996302
|
|
448
|
+
C1=CC(=O)NNC1(=O),2.35058431121584
|
|
449
|
+
CCSC(=O)N1CCCCCC1,4.97151330020725
|
|
450
|
+
C(C(Cl)(Cl)Cl)(O)O,3.08555504738041
|
|
451
|
+
ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,7.1923634710095
|
|
452
|
+
Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2,4.55834892852739
|
|
453
|
+
c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2,4.46756491519242
|
|
454
|
+
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],5.055246608541
|
|
455
|
+
CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O,4.21658723866328
|
|
456
|
+
C[N+](C)(C)CCCl,2.97460527968547
|
|
457
|
+
CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,3.62169695860399
|
|
458
|
+
CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3,3.80128998933051
|
|
459
|
+
N(c(cccc1)c1)c(cccc2)c2,3.83051794413252
|
|
460
|
+
CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4,4.34801416963502
|
|
461
|
+
CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl,3.01490626247445
|
|
462
|
+
C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N,3.35338292576111
|
|
463
|
+
C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2,3.57009941427408
|
|
464
|
+
C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N,4.27216545257855
|
|
465
|
+
C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl,4.17721556192143
|
|
466
|
+
COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl,5.16619526358129
|
|
467
|
+
CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.92782487037951
|
|
468
|
+
CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C,2.95255951099906
|
|
469
|
+
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F,4.13628410350378
|
|
470
|
+
CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C,4.28537828278078
|
|
471
|
+
CC(C)(C)C1=C(C=CC(=C1)O)O,2.86849281697225
|
|
472
|
+
CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F,3.83290371721801
|
|
473
|
+
COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC,4.63438424347854
|
|
474
|
+
CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2,4.54540426969100
|
|
475
|
+
C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,4.24360591089568
|
|
476
|
+
CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC,4.0653478352871
|
|
477
|
+
C1CC1NC2=NC(=C(C(=N2)N)C#N)N,3.93679970507275
|
|
478
|
+
C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,5.50950218614247
|
|
479
|
+
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,4.69361522533935
|
|
480
|
+
CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,4.25789199055837
|
|
481
|
+
C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,4.05027414115274
|
|
482
|
+
CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C,5.25168418782516
|
|
483
|
+
C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,5.19782165018731
|
|
484
|
+
c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,4.29692796857781
|
|
485
|
+
CN(=CC=C1C(C=C2)=CC=N2C)C=C1,4.86356300300759
|
|
486
|
+
CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,3.52947976153744
|
|
487
|
+
Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,3.5520346361573
|
|
488
|
+
C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,3.82660962776618
|
|
489
|
+
CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3,4.16077781336093
|
|
490
|
+
CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,4.26590014728598
|
|
491
|
+
CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3,3.36087697276960
|
|
492
|
+
CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,3.41107116109321
|
|
493
|
+
CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,3.44975692245790
|
|
494
|
+
c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,4.7231146186285
|
|
495
|
+
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.85962620215948
|
|
496
|
+
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.5585962064955
|
|
497
|
+
ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,3.92043344378224
|
|
498
|
+
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.21460930807761
|
|
499
|
+
ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,6.58082159900658
|
|
500
|
+
C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,6.18288159033454
|
|
501
|
+
C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,4.79154110643314
|
|
502
|
+
CCC(=O)Nc1ccc(Cl)c(Cl)c1,3.45780196740732
|
|
503
|
+
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],3.32418644119937
|
|
504
|
+
C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,5.14711652367221
|
|
505
|
+
O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,3.77313899543591
|
|
506
|
+
CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl,6.55834892852739
|
|
507
|
+
CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,4.46933393793126
|
|
508
|
+
Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,4.86838559832397
|
|
509
|
+
COP(=O)(NC(=O)(C))SC,4.86490452310016
|
|
510
|
+
CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl,5.3796920956126
|
|
511
|
+
CCOP(=S)(OCC)SCCSCC,6.09596779022605
|
|
512
|
+
O=P(O)(O)CCCl,4.0806685706873
|
|
513
|
+
CCCSP(=O)(OCC)SCCC,4.95305958493745
|
|
514
|
+
CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,5.25150573076352
|
|
515
|
+
COP(=S)(OC)Oc1ccc(SC)c(C)c1,5.58722449762503
|
|
516
|
+
OC(=O)C(N)CCP(C)(=O)O,4.71391476838473
|
|
517
|
+
OC(=O)CNCP(O)(O)=O,2.75095321211059
|
|
518
|
+
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,2.96268235505315
|
|
519
|
+
COP(N)(=O)SC,5.68721882334643
|
|
520
|
+
CC(=CC(=O)OC)OP(=O)(OC)OC,5.80646736824669
|
|
521
|
+
CCOP(=S)(OCC)SCSCC,6.2114833717655
|
|
522
|
+
CCOP(=S)(OCC)SCSC(C)(C)C,6.68189008451404
|
|
523
|
+
S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),5.08988368084419
|
|
524
|
+
CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,5.54479494223028
|
|
525
|
+
CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,4.71993889259734
|
|
526
|
+
CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC,5.8126040303238
|
|
527
|
+
S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.27636313027728
|
|
528
|
+
CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O,5.26459183786176
|
|
529
|
+
COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),4.54725636091897
|
|
530
|
+
CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C,4.97007298557879
|
|
531
|
+
CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,5.38203437103643
|
|
532
|
+
O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,3.52552257057249
|
|
533
|
+
CC1=CC(=CC(=C1SC)C)OC(=O)NC,4.38429231462288
|
|
534
|
+
CNC(=O)ON=C(C)SC,3.90904789636717
|
|
535
|
+
CCCOC(=O)NCCCN(C)C,2.44226598159187
|
|
536
|
+
COC(=O)NC1=NC2=CC=CC=C2N1,3.40639632281981
|
|
537
|
+
CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,4.2871938165512
|
|
538
|
+
CNC(=O)CCSCCSP(=O)(OC)OC,5.72599715999116
|
|
539
|
+
N(C(=S)SSC(N(C)C)=S)(C)C,4.30181261256647
|
|
540
|
+
C1=NNC(=N1)N,4.22572249207399
|
|
541
|
+
CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),3.75539000391453
|
|
542
|
+
C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3,6.0669625480302
|
|
543
|
+
O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,4.64721982249128
|
|
544
|
+
N(C(=S)NC1)C1,4.91236296409098
|
|
545
|
+
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,4.18310948429116
|
|
546
|
+
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,4.12275865288522
|
|
547
|
+
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,3.45437537377312
|
|
548
|
+
CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O)O,1.97849569899962
|
|
549
|
+
CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl,4.82156180249896
|
|
550
|
+
CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,3.85415878578584
|
|
551
|
+
C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,4.43418336046643
|
|
552
|
+
CC1=NC=C(N1C)[N+](=O)[O-],3.97352186635665
|
|
553
|
+
CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,4.14059829999974
|
|
554
|
+
CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,5.95429183284051
|
|
555
|
+
COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC,4.04773898332238
|
|
556
|
+
CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,2.81499362006104
|
|
557
|
+
COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3,5.1977587356423
|
|
558
|
+
CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O,3.47171656401627
|
|
559
|
+
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,4.03795195940707
|
|
560
|
+
CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O,4.62967091273678
|
|
561
|
+
C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,4.24854678350451
|
|
562
|
+
CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,5.55635182416848
|
|
563
|
+
COP(=S)(OC)Oc1ccc(SC)c(C)c1,5.79134448028095
|
|
564
|
+
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.56054897737691
|
|
565
|
+
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.86157897304089
|
|
566
|
+
CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,4.23385066979149
|
|
567
|
+
C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],2.93578881098946
|
|
568
|
+
c(cccc1)(c1)C=C,2.41559561343340
|