lazar 0.0.7 → 0.0.9

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Files changed (61) hide show
  1. checksums.yaml +4 -4
  2. data/.gitignore +3 -0
  3. data/README.md +2 -1
  4. data/VERSION +1 -1
  5. data/ext/lazar/extconf.rb +15 -76
  6. data/ext/lazar/rinstall.R +9 -0
  7. data/lazar.gemspec +7 -7
  8. data/lib/classification.rb +5 -78
  9. data/lib/compound.rb +201 -44
  10. data/lib/crossvalidation.rb +224 -121
  11. data/lib/dataset.rb +83 -93
  12. data/lib/error.rb +1 -1
  13. data/lib/experiment.rb +99 -0
  14. data/lib/feature.rb +2 -54
  15. data/lib/lazar.rb +47 -34
  16. data/lib/leave-one-out-validation.rb +205 -0
  17. data/lib/model.rb +131 -76
  18. data/lib/opentox.rb +2 -2
  19. data/lib/overwrite.rb +37 -0
  20. data/lib/physchem.rb +133 -0
  21. data/lib/regression.rb +117 -189
  22. data/lib/rest-client-wrapper.rb +4 -5
  23. data/lib/unique_descriptors.rb +6 -7
  24. data/lib/validation.rb +63 -69
  25. data/test/all.rb +2 -2
  26. data/test/classification.rb +41 -0
  27. data/test/compound.rb +116 -7
  28. data/test/data/LOAEL_log_mg_corrected_smiles.csv +567 -567
  29. data/test/data/LOAEL_log_mmol_corrected_smiles.csv +566 -566
  30. data/test/data/LOAEL_mmol_corrected_smiles.csv +568 -0
  31. data/test/data/batch_prediction.csv +25 -0
  32. data/test/data/batch_prediction_inchi_small.csv +4 -0
  33. data/test/data/batch_prediction_smiles_small.csv +4 -0
  34. data/test/data/hamster_carcinogenicity.json +3 -0
  35. data/test/data/loael.csv +568 -0
  36. data/test/dataset-long.rb +5 -8
  37. data/test/dataset.rb +31 -11
  38. data/test/default_environment.rb +11 -0
  39. data/test/descriptor.rb +26 -41
  40. data/test/error.rb +1 -3
  41. data/test/experiment.rb +301 -0
  42. data/test/feature.rb +22 -10
  43. data/test/lazar-long.rb +43 -23
  44. data/test/lazar-physchem-short.rb +19 -16
  45. data/test/prediction_models.rb +20 -0
  46. data/test/regression.rb +43 -0
  47. data/test/setup.rb +3 -1
  48. data/test/test_environment.rb +10 -0
  49. data/test/validation.rb +92 -26
  50. metadata +64 -38
  51. data/lib/SMARTS_InteLigand.txt +0 -983
  52. data/lib/bbrc.rb +0 -165
  53. data/lib/descriptor.rb +0 -247
  54. data/lib/neighbor.rb +0 -25
  55. data/lib/similarity.rb +0 -58
  56. data/mongoid.yml +0 -8
  57. data/test/descriptor-long.rb +0 -26
  58. data/test/fminer-long.rb +0 -38
  59. data/test/fminer.rb +0 -52
  60. data/test/lazar-fminer.rb +0 -50
  61. data/test/lazar-regression.rb +0 -27
data/test/data/LOAEL_mmol_corrected_smiles.csv ADDED
@@ -0,0 +1,568 @@
1
+ SMILES,LOAEL mmol/kg_bw/day
2
+ 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+],0.007531928608839286
3
+ O1C(=O)C(O)=C(O)C1C(O)CO,0.017323010613197083
4
+ C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,0.0011194097182405476
5
+ c(cccc1)(c1)C(C)C,0.003843863272285792
6
+ O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,0.0021556100397968547
7
+ O=C(OCC)c(c(ccc1)C(=O)OCC)c1,0.019956158547022596
8
+ O=C(OC(OC(OC1C)C)C1)C,0.0007175892491582414
9
+ Oc(c(ccc1)C)c1C,4.911414454620217e-05
10
+ Oc(ccc(c1C)C)c1,0.00011459967060780387
11
+ O=C(OCC)C=C,0.002477130986890969
12
+ c(cccc1)(c1)CC,0.00384307445956764
13
+ OCCO,0.004027850816139285
14
+ c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,0.008919866912731327
15
+ O=C,0.002730968314772715
16
+ O=C(O)C=CC(=O)O,0.009313172081918767
17
+ OCC(O)CO,0.07473899985905673
18
+ O=C(OC)c(ccc(O)c1)c1,0.009858865736182571
19
+ O=C(OCCC)c(ccc(O)c1)c1,0.008324062177858799
20
+ CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,0.001327765217118838
21
+ OC(C(CCC1C)C(C)C)C1,0.0037948308388560167
22
+ O=C(O)C(=C)C,0.0028807316686731447
23
+ O=C(OC)c(c(O)ccc1)c1,0.002366127776683785
24
+ Oc(cccc1)c1,0.0036552488310642134
25
+ O=C(OCCC)c(cc(O)c(O)c1O)c1,0.004071644352421929
26
+ OCC(O)C1C(O)=C(O)C(=O)O1,0.008823323006525195
27
+ c(cccc1)(c1)C=C,0.00020163396483810836
28
+ O=Cc(occ1)c1,0.0006244532131552316
29
+ NCCNc1cccc2ccccc12,0.00042415433290295584
30
+ CN(C)(C)CCCl,0.002242766507128513
31
+ O=C(Nc(ccc(c1)C(=O)CCl)c1)C,0.007465334624174676
32
+ c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,9.027148189044099e-05
33
+ CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),3.2280916101231376e-05
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=C3,0.004308389780762073
35
+ O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,0.0009453881078267498
36
+ Cc1cccc(CC)c1N(C(=O)CCl)COCC,0.00018534506246313786
37
+ C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+],0.0004691898654989019
38
+ CCc1cccc(CC)c1N(COC)C(=O)CCl,5.560351873894229e-05
39
+ O=C(Nc(ccc(OCC)c1N)c1)C,0.0061010029534003226
40
+ Oc(ccc(N)c1)c1,0.00628631814927864
41
+ CC(N)CC(=CC=C1)C=C1,3.6980547196719036e-05
42
+ O(c(ccc(c1)C=CC)c1)C,0.002321161271586114
43
+ COc1ccc(N)cc1,0.0038488877932280246
44
+ O=C(O)c(c(N)ccc1)c1,0.0200603809445196
45
+ Clc2cccc(c2)c1ccccc1,2.1202965065040615e-05
46
+ O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O,0.0004994850207500305
47
+ n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3,9.924832004782749e-06
48
+ COC(=O)NS(=O)(=O)c1ccc(N)cc1,0.0007817895162025788
49
+ S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),1.1344859296501293e-06
50
+ CNC(=O)Oc1ccccc1OC(C)C,0.00023895810443138408
51
+ CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,8.510674803234926e-05
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,0.00100996317449829
53
+ c(c(cccc1)c1)(cccc2)c2,0.0016211890708511434
54
+ BrC(Cl)Cl,0.0007935120501519125
55
+ ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),3.4377949341570856e-05
56
+ O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,7.75266070321401e-05
57
+ CC1=C(SCCO1)C(=O)Nc2ccccc2,0.00012749566387247212
58
+ ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.588923229380691e-07
59
+ O=C(O)CCl,0.00031747032869396124
60
+ ClC(=CC=C1N)C=C1,4.703243372306972e-05
61
+ CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,2.653199106614823e-05
62
+ n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl,6.987675250196435e-05
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,0.001209334683537979
64
+ S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,2.205280759241576e-06
65
+ CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C,1.3712205173148265e-05
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,0.0014097040502559495
67
+ n1c(N)nc(N)nc1NC2CC2,9.026150563412276e-05
68
+ COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,0.001506186328985305
69
+ O=C(O)C(Cl)(Cl)C,0.0001970361896096649
70
+ Nc1cc(N)c(O)cc1,0.00020138468889932168
71
+ FC(F)(Cl)Cl,0.0012405561997662923
72
+ ClCCl,0.0005887022388817134
73
+ O=P(OC)(OC)OC=C(Cl)Cl,1.0408382339127476e-05
74
+ OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,5.398319600278167e-05
75
+ ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,1.312648375209102e-07
76
+ CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3,0.0005013430378371984
77
+ O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,2.574969708764491e-05
78
+ CC1=C(C)S(=O)(=O)CCS1(=O)=O,4.755763033644171e-05
79
+ O=C(NC)CSP(OC)(OC)=S,1.090477146170362e-06
80
+ COc1ccc(N)c(OC)c1,0.0018018201517132695
81
+ COP(=O)OC,0.0009086866178930357
82
+ CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1,0.00018667621570414935
83
+ CN(C)C(=O)C(c1ccccc1)c2ccccc2,0.0001253592168358418
84
+ N(c(cccc1)c1)c(cccc2)c2,0.00018319083450161921
85
+ C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,3.1481176319120814e-06
86
+ CCOP(=S)(OCC)SCCSCC,3.644261466562107e-07
87
+ NC(=S)NNC(N)=S,0.006303842268414047
88
+ O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,2.5740633090871022e-05
89
+ O=P(O)(O)CCCl,0.0010381053812746242
90
+ O=C(OCC)C(O1)C1(c(cccc2)c2)C,0.0008485352051922901
91
+ COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3,5.010896695954994e-05
92
+ CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,7.591497980909371e-05
93
+ c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,4.971041796516284e-06
94
+ S=P(OCC)(Sc1ccccc1)CC,6.4141791096429385e-06
95
+ n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC,6.453419527613866e-05
96
+ C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,1.719218358061182e-05
97
+ O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O,6.753217705640154e-06
98
+ O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2,0.00019816672003956806
99
+ n(c(c(ccc1)cc2)c1O)c2,0.0009851335765350196
100
+ c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,0.00013459866849613327
101
+ COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2,0.00015252975563710417
102
+ n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC,0.000752920821092069
103
+ CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,0.0001513509490359852
104
+ CN(C)(CCC1)CC1,0.0013133857473480218
105
+ O=P(SCCCC)(SCCCC)SCCCC,3.9744245336126525e-06
106
+ COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,0.00022374845318219082
107
+ S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,6.615259463326349e-06
108
+ CNC(=O)ON=C(C)SC,6.164844235963149e-05
109
+ COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O),9.498210994862414e-07
110
+ O=C1N(N)C(SC)=NN=C1C(C)(C)C,6.99992664076887e-05
111
+ COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,5.252325098618077e-06
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,0.0001017229436608032
113
+ O=N(=O)c(ccc(c1N)C)c1,5.2579476836834245e-05
114
+ O=N(=O)c(c(N)ccc1N)c1,0.0005681125108300581
115
+ O=C(O)C(=C(N)C=C1N(=O)=O)C=C1,0.006506215164982737
116
+ O=N(=O)c(c(c(ccc1)cc2)c1)c2,0.0009528314918084262
117
+ c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2,0.0005482080783455076
118
+ CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C,1.448347496337259e-05
119
+ CNC(=O)ON=C(SC)C(=O)N(C)C,2.2803829328479105e-05
120
+ CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,1.20167291684791e-05
121
+ Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl,3.754648160556525e-05
122
+ NC(=N)NC(=N)NCCc1ccccc1,0.00035564719019232516
123
+ COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),6.30276515448593e-05
124
+ CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,4.1042640430422796e-05
125
+ ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl,1.8377077252927096e-06
126
+ O=C(OC(=O)c1cccc2)c12,0.00800050987215652
127
+ Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl,0.0002484891651683468
128
+ CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,8.187766820693496e-06
129
+ Nc3ccc2cc1ccc(N)cc1nc2c3,0.00022461542255370235
130
+ CCC(=O)Nc1ccc(Cl)c(Cl)c1,9.170952329114616e-05
131
+ Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,7.305234130124016e-05
132
+ O=C(N)c(nccn1)c1,0.006408762052980695
133
+ Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1,0.006729846937340681
134
+ CCC(O)(C)C#C,0.00046870383012542657
135
+ CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC,2.705399937694626e-05
136
+ O=C(NS(=O)(=O)c1cccc2)c12,0.01966323569952717
137
+ c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C,0.00045341341521072437
138
+ n(c(nc(n1)NCC)NCC)c1Cl,2.4794616275543184e-05
139
+ O=[S](NC1CCCCC1)(=O)[O-].[Na+],0.017900805088957215
140
+ O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC,0.01986671090855914
141
+ O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC,0.016727105323218583
142
+ O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2,0.00011856422602566643
143
+ CCNc1nc(NC(C)(C)C)nc(SC)n1,6.21487662475519e-05
144
+ Oc(c(cc(c1)C(C)(C)C)Cl)c1,0.0011697007223226948
145
+ C(C(Cl)Cl)(Cl)Cl,0.000643434395429049
146
+ COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,0.0002732525478388646
147
+ CCN(CC)C(=O)SCc1ccc(Cl)cc1,1.939641912620375e-05
148
+ COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,9.34595925699157e-05
149
+ N(C(=S)SSC(N(C)C)=S)(C)C,6.238747379310154e-05
150
+ c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C,0.004230630449818796
151
+ Cc1cc(N)ccc1NOS(O)(=O)=O,0.0008431459792705265
152
+ C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,4.511229623452442e-06
153
+ O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1,3.914162418169536e-05
154
+ FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,0.00011930360709302091
155
+ Cc1cc(C)c(N)cc1C,0.0004659548946786565
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,0.0005295750507618813
157
+ c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O),0.00025479642918707515
158
+ O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12,6.203550142861481e-07
159
+ COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O,0.0005460521449219469
160
+ CC(C(=O)O)OC1=CC(=CC=C1)Cl,0.0004984573741185808
161
+ P12P3P1P23,0.011881024070664265
162
+ C(CO)O,0.006444561305822786
163
+ CCCCOCC(C)OCC(C)O,0.0006726932978936104
164
+ C(CO)O,0.03222280652911401
165
+ C(CO)O,0.01482249100339231
166
+ [O-][As](=O)([O-])[O-],4.4990181342823836e-05
167
+ [Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,7.657523930235053e-06
168
+ N(C(=S)SSC(N(C)C)=S)(C)C,4.783039657471118e-05
169
+ COP(=O)(N)SC,6.377136136005779e-06
170
+ N(C(=S)SSC(N(C)C)=S)(C)C,2.2750632109884408e-05
171
+ COP(=O)(NC(=O)(C))SC,0.00019108364303760538
172
+ C1=CC=C(C=C1)NC(=O)NC2=CN=NS2,0.00013620822278144422
173
+ CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C,1.4476216287421915e-06
174
+ CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC,2.821118623185759e-05
175
+ CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,4.928609081032476e-06
176
+ NC(CCCC1)C1,0.000589871631832977
177
+ CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,9.868947375182025e-05
178
+ ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,1.2201709684038252e-06
179
+ CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,0.0005120902983161576
180
+ OC(=O)CNCP(O)(O)=O,0.005914602100378093
181
+ C1CNC(=S)N1,2.2514113902230536e-06
182
+ O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,2.5090939601491425e-05
183
+ C1=CC=C2C(=C1)NC(=S)S2,0.004484270077422451
184
+ CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,2.852364730588813e-05
185
+ c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl,1.0183220720957906e-06
186
+ COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,0.000361639482467859
187
+ C1=CC(=CC=C1Cl)Cl,0.0020407891160090755
188
+ CC(C)OC(=O)NC1=CC(=CC=C1)Cl,0.002340158076742
189
+ COP(=O)(OC)OC=C(Cl)Cl,9.729574795271285e-06
190
+ CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,1.442007500217475e-06
191
+ CNC(=O)N(C)c1nnc(s1)C(C)(C)C,0.00017519690160775725
192
+ CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,0.0007386866446931963
193
+ CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl,3.828744186371015e-05
194
+ CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,2.8782768221426878e-05
195
+ C(#N)c(c(c(c(c1C(#N))Cl)Cl)Cl)c1Cl,1.504262704438716e-05
196
+ O=C(OCC)C(O)(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2,5.658290428731166e-05
197
+ O=C(N(C)C)Nc(ccc(c1)Cl)c1,0.0006292491939569566
198
+ O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12,0.00033267981710061916
199
+ CCc1cccc(C)c1N(C(C)COC)C(=O)CCl,0.0005285529966699722
200
+ C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,2.2620602193003837e-05
201
+ CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,5.193343612553005e-06
202
+ C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,1.581680889416305e-05
203
+ COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl,0.00015549919110720132
204
+ C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,2.7404023436797595e-08
205
+ CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,6.389160712181889e-05
206
+ CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21,0.0003685221091522648
207
+ ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.696708996117785e-07
208
+ CC(=CC(=O)NC)OP(=O)(OC)OC,2.016458594951112e-06
209
+ CC(C)C1(C)N=C(NC1(=O))c3nc2ccccc2cc3C(=O)(O),6.42394476589514e-05
210
+ CC(C)Nc1nc(Cl)nc(NC(C)C)n1,0.00021766590408142935
211
+ CC(C(=O)O)(Cl)Cl,0.000349726996112295
212
+ CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.7269660932855995e-05
213
+ O=C(NC)CSP(OC)(OC)=S,2.1809542923407198e-05
214
+ C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9565721591442967e-08
215
+ COC(=O)C1=CC=CC=C1C(=O)OC,0.010299509743336183
216
+ CCOP(=S)(OCC)SCSC(C)(C)C,1.7335192530420976e-07
217
+ CCC(C)SP(=O)(OCC)SC(C)CC,9.245829486467153e-07
218
+ CCOP(=S)(OCC)SCSC(C)(C)C,6.93407701216835e-06
219
+ C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl,1.601973068976987e-05
220
+ O=C(O)C(C(C(=O)O)C(O1)CC2)C12,0.0006177415369409428
221
+ O=C(Oc(c(OC(C1)(C)C)c1cc2)c2)NC,2.25986249188711e-05
222
+ Oc(c(c(c(c1)Cl)Cl)Cc(c(c(cc2Cl)Cl)Cl)c2O)c1Cl,1.2287924553323e-05
223
+ CC1(CON(C1=O)CC2=CC=CC=C2Cl)C,8.969617860069388e-05
224
+ CCC(C)N1C(=O)C(=C(NC1=O)C)Br,0.00023935747721355314
225
+ CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC,6.748138593450308e-06
226
+ CNC(=O)OC1=CC=CC(=C1)N=CN(C)C,5.6495719658295366e-05
227
+ CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C,0.0001730417009651666
228
+ CCOP(=S)(CC)SC1=CC=CC=C1,2.029803515709809e-05
229
+ CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O,6.347661292175554e-06
230
+ N1CC(C)(C)CNC1=NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc3ccc(C(F)(F)F)cc3,1.011172895860315e-05
231
+ CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F,1.0985502703376482e-05
232
+ CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C,3.476411288357328e-05
233
+ S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,2.646103785330524e-06
234
+ CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,4.1028786650112265e-05
235
+ S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),7.0905370603133915e-06
236
+ CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F,0.00019051986068493621
237
+ O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,0.0001664732247794737
238
+ CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,4.519647285022815e-05
239
+ O=C(ON=CC(SC)(C)C)NC,5.255875464343493e-07
240
+ ClC(Cl)(Cl)CC1(OC1)c2cc(Cl)cc(Cl)c2,9.362507489225856e-05
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,3.269690443692059e-05
242
+ CC(C)(C)C(=NOC(=O)NC)CSC,2.748304502244953e-05
243
+ CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl,0.00015245767876475813
244
+ CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C,0.0007543614918373588
245
+ C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,3.3317713989015466e-05
246
+ CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC,0.0009949124950582777
247
+ CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C,0.0002042257406025049
248
+ C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl,0.00014036698793030923
249
+ CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl,3.336499331006338e-05
250
+ CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC,9.043009089325258e-06
251
+ CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C,5.279126047017924e-05
252
+ CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C,0.00017340543300030297
253
+ COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl,9.30136974668287e-06
254
+ CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2,0.00011151045308574189
255
+ CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl,2.9112705183968275e-05
256
+ CC(C)=CC3C(C(=O)OCc2coc(Cc1ccccc1)c2)C3(C)C,0.00036934164172773375
257
+ CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC,3.566479571525996e-05
258
+ CC1=CC(=C(C(=C1)OC(=O)NC)C)C,0.0003063511456860093
259
+ CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C,0.0005466515334085693
260
+ CC1=C2C(=CC=C1)SC3=NN=CN23,0.00016381576159163087
261
+ CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,0.00027784628232227726
262
+ CCCN(CCC)C(=O)SCC,4.753899597429217e-05
263
+ CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC,0.00014816176662421748
264
+ COP(=S)(OC)Oc1ccc(SC)c(C)c1,1.3473309110575038e-05
265
+ COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC,0.00011937399144446824
266
+ CCSC(=O)N(CC(C)C)CC(C)C,0.00046004207912889866
267
+ CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1,3.773457500445001e-05
268
+ CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C,0.0004280202119133742
269
+ CC1=CC(=CC(=C1C)C)OC(=O)NC,5.1748504338852954e-05
270
+ CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl,2.91659726744992e-06
271
+ C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O,0.00022990526799413375
272
+ C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,9.938002763559794e-06
273
+ C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],0.00042324860573444577
274
+ CCCC(=NOCC)C1C(=O)CC(CC1=O)CC(C)SCC,5.056765552287114e-05
275
+ ClC2(Cl)C4(Cl)C1(Cl)C5(Cl)C(Cl)(Cl)C3(Cl)C1(Cl)C2(Cl)C3(Cl)C45Cl,1.2831252531880975e-06
276
+ CCN(C1CCCCC1)C(=O)SCC,1.3930451940080122e-05
277
+ CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl,0.0005494924735209557
278
+ C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F,0.001960549023239737
279
+ CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C,0.0003162533656848333
280
+ C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br,1.7185416964361658e-05
281
+ C1=NNC(=N1)N,2.973360120532913e-05
282
+ C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,6.822190699642811e-05
283
+ C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl,8.246440044818333e-06
284
+ FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,0.0029825901773255373
285
+ CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,0.0002480093611298675
286
+ C1=CC(=C(C(=C1)Cl)C#N)Cl,1.4533918736325693e-05
287
+ C1C(O1)COC2=CC=CC=C2C3=CC=CC=C3,0.00220974492207247
288
+ CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,0.001196753409055808
289
+ O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,0.00010642121227099495
290
+ C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl,0.0031273470595088652
291
+ CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl,0.00013932359364492863
292
+ CCCN(CCCl)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],0.0005690227880626769
293
+ C1=CC=C(C=C1)C2=CC=CC=C2O,0.005875192118782279
294
+ O=C(N(C)C)Nc(cccc1C(F)(F)F)c1,6.459882953742444e-05
295
+ C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl,4.330753128362797e-06
296
+ Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,1.9911569269535424e-05
297
+ CC1=CC(=C(C=C1NC(=O)C)NS(=O)(=O)C(F)(F)F)C,8.894826519325488e-05
298
+ C(=C(I)I)(I)I,9.40487316889e-05
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,1.3725335654181613e-07
300
+ O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,2.6813159469657174e-05
301
+ CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,8.101639130242488e-05
302
+ CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3,3.201059303080756e-05
303
+ CC(C)N(C(=O)CCl)c1ccccc1,0.0001086504872549198
304
+ CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C,0.0019136814830266148
305
+ CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,5.566320606558907e-05
306
+ CN1CN(C(=S)SC1)C,0.0001848698793354276
307
+ ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.0001801597685653181
308
+ ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,5.137200498000178e-07
309
+ CCOC(=O)CN1C2=C(C=CC=C2Cl)SC1=O,4.600323862799974e-05
310
+ CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],8.392957359172463e-05
311
+ C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,0.0001187584704479041
312
+ CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O,5.165383561566422e-05
313
+ CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3,1.1824026617703973e-05
314
+ C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,0.0001987600552711955
315
+ C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],0.0007245881151318271
316
+ CC1=C(C=C(C=C1C(=O)N)[N+](=O)[O-])[N+](=O)[O-],2.775825077363338e-05
317
+ CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F,0.0015465050319982663
318
+ OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,6.747899500347761e-06
319
+ O=P(O)(O)CCCl,0.0030866333336565456
320
+ CN(C(=O)NC1=CC=C(C=C1)Br)OC,4.8243951057630326e-05
321
+ CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC,8.324752178787434e-05
322
+ CC(C)(C)C1=NN=C(S1)N2C(CN(C2=O)C)O,0.0001950651330281793
323
+ S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,4.686221613388349e-06
324
+ COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(OC)nc(C)n2,3.1614325062739156e-05
325
+ C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,4.173898399328064e-06
326
+ CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-],1.6592478987816552e-06
327
+ COc1c(Cl)ccc(Cl)c1C(=O)(O),0.000520273850439097
328
+ CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,4.948543461552819e-06
329
+ C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl,7.943029208877253e-06
330
+ c1ccc2nc(NC(=O)OC)n(C(=O)NCCCC)c2c1,0.00039611774300238816
331
+ CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],5.583516196615599e-05
332
+ CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O,7.409262028018131e-05
333
+ CCNC(=O)NC(=O)C(=NOC)C#N,0.00015289185096526158
334
+ CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],0.00011058877892773892
335
+ CC1=NC=C(N1CCO)[N+](=O)[O-],0.0008764039114257181
336
+ O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,0.0016860133324539056
337
+ CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,0.000285329221701204
338
+ CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O,1.4958135679074663e-05
339
+ CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O,0.00015327033840680795
340
+ C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,1.0178997674098972e-06
341
+ C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,3.374687200243432e-05
342
+ CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C,7.307428846046914e-06
343
+ CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3,5.566064755837833e-05
344
+ CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,5.245792224158045e-05
345
+ CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,5.005200052490544e-06
346
+ C1=CC(=CC=C1C(CN)O)O,0.0016320834707547742
347
+ CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O,0.00017965983350851395
348
+ c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,6.174515120168466e-05
349
+ CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],0.00016929970598735823
350
+ C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl,0.0006459733503975096
351
+ CCCCC1=C(NC(=NC1=O)NCC)C,0.00011945258606726158
352
+ n(c(nc(n1)NCC)NCC)c1Cl,2.628229325207573e-05
353
+ FC(F)(F)C(C=C1N(=O)=O)=CC(N(=O)=O)=C1N(CC)CC(C)=C,3.750789508184508e-05
354
+ C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3,7.60257762657494e-05
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-],0.00011395676094313254
356
+ CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl,2.4877248744348747e-05
357
+ CCC1=C(C(=CC=C1)CC)N(CNC(=O)C)C(=O)CCl,0.0002105848787792573
358
+ NC(=N)NCCCCCCCCCCCC(OC(=O)C),0.0001016026806851265
359
+ C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl,0.001743505808935171
360
+ CC(C)C(C(=O)OC(C(#N))c2cccc(Oc1ccccc1)c2)c3ccc(Cl)cc3,5.953797389131287e-05
361
+ CC(C)C1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C(C)C)O,8.001387248515537e-05
362
+ CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],0.00011855904490168938
363
+ CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl,0.00017813968959673758
364
+ CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,4.563372244789602e-05
365
+ CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC,0.0008611255282660687
366
+ CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2,0.00014136381415796835
367
+ CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,1.3290157262750028e-05
368
+ Clc1ccccc1c2nnc(c3ccccc3Cl)nn2,6.597478470118595e-05
369
+ CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2,3.318543029523173e-05
370
+ CCC1=C(C(=CC=C1)CC)N(CC(=O)OCC)C(=O)CCl,0.00016035726058227922
371
+ c1(O2)c(CC2(C)C)cccc1OC(=O)N(C)SN(CCCC)CCCC,6.569530810416249e-05
372
+ CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F,7.825509714262148e-06
373
+ COC1=CC(=C(C=C1Cl)OC)Cl,0.0006037074787089256
374
+ CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C,3.984173701864836e-05
375
+ n(c(nc(n1)NC(C)C)NCC)c1Cl,0.00011591071091933584
376
+ CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O,0.00013506940531624235
377
+ CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),0.00013721450601021437
378
+ c1cc(OC(F)(F)F)ccc1C(O)(C(C)C)c2cncnc2,3.8746408361649466e-05
379
+ COP(=O)(C(C(Cl)(Cl)Cl)O)OC,7.76890065639098e-05
380
+ C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O,0.0003456310811217245
381
+ CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],1.4397200049120035e-05
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-],0.00010827828420609173
383
+ CCSC(=O)N1CCCCCC1,7.90700043427112e-05
384
+ CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C,0.0001361818336157604
385
+ ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),4.2972436676962935e-05
386
+ COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F,0.00029893004855968545
387
+ CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,8.452667530010769e-05
388
+ CC1=C(C=CC(=C1)Cl)OCC(=O)O,1.9938294964743116e-05
389
+ COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC,0.00015431812608561826
390
+ C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl,6.9445287349200036e-06
391
+ [O-]Br(=O)=O,4.769269019610272e-05
392
+ OP(=O)OCC,0.003634746471572125
393
+ COP(N)(=O)SC,7.085706817784122e-07
394
+ CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,4.944661963970053e-06
395
+ CCOP(=S)(OCC)SCCSCC,1.4577045866248343e-07
396
+ CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,5.2018837831434275e-06
397
+ O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC,0.004047856676081413
398
+ CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,3.4082463611346175e-05
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,2.290718786322191e-06
400
+ O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,0.00014566407168203842
401
+ S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,4.134537164578915e-06
402
+ C(#N)Cl,0.0011387594679715704
403
+ C(#N)Br,0.0011517974649126507
404
+ C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,7.052459522690668e-07
405
+ c(cccc1)(c1)C(C)C,0.002753936673434173
406
+ CCCN(CCC)C(=O)SCC,0.00013205276659525523
407
+ NC(CCCC1)C1,0.0006049965454697296
408
+ ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,1.4642051620845761e-05
409
+ CC(C)OC(=O)NC1=CC(=CC=C1)Cl,0.004680316153483986
410
+ COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,3.012372657970604e-05
411
+ COC(=O)C1=CC=C(C=C1)C(=O)OC,0.0006437193589585184
412
+ N(C(=S)NC1)C1,2.4471862937206834e-06
413
+ O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,1.0036375840596738e-05
414
+ c(cccc1)(c1)C=C,0.0027364609513743235
415
+ COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2,0.0006555420309950702
416
+ C1=CC(=CC=C1N)Cl,9.798423692306362e-05
417
+ FC(F)(F)C(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cc(Oc3ccccc3)ccc2,2.7787035825324932e-05
418
+ C(Cl)(Br)Br,0.00013683526627950891
419
+ C=C(Cl)Cl,0.00014441434207713882
420
+ C(C=CCl)Cl,4.595842510750173e-05
421
+ COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,0.00013662627391943267
422
+ Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1,0.00021902317939829496
423
+ O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2,0.001504675539130031
424
+ O=C(NCCCC1)C1,0.0011046536495458942
425
+ c(cccc1)(c1)Cl,0.001066127443097669
426
+ C(Cl)(Cl)Cl,0.000502606685808161
427
+ ClCCl,0.0006190792744080026
428
+ C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,3.2816209380227e-07
429
+ OCCO,0.016111403264557053
430
+ O=C(C=C(CC1(C)C)C)C1,0.001295160023171075
431
+ C(F)(Cl)(Cl)Cl,0.002540618905481128
432
+ CCc1cccc(CC)c1N(COC)C(=O)CCl,5.189661748967873e-05
433
+ c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,1.1824026617703973e-05
434
+ n1c(Cl)cc(OC)nc1NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC,0.000301334937881614
435
+ O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,2.510595466045339e-05
436
+ c(cccc1)(c1)CC,0.0027410163424857604
437
+ O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,0.00013488106659631142
438
+ Clc1cc(C(F)(F)F)cnc1Oc2ccc(OC(C)C(=O)OC)cc2,2.661507390658951e-06
439
+ C#N,0.0011470716002092733
440
+ ClC(C(OC(C=C2C(=O)OC(C)C(=O)OCC)=CC=C2N(=O)=O)=C1)=CC=C1C(F)(F)F,0.00010827828420609173
441
+ c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,0.00016877007995126964
442
+ O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,0.00012992280391195855
443
+ CN(=CC=C1C(C=C2)=CC=N2C)C=C1,2.0133908207418442e-05
444
+ C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],6.245761469536105e-05
445
+ C(=C)Cl,2.0800592400871593e-05
446
+ C1CCC(=O)CC1,0.009272184465524753
447
+ CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,7.154653735936876e-05
448
+ C1=CC(=O)NNC1(=O),0.004460830164062158
449
+ CCSC(=O)N1CCCCCC1,1.0677920910561878e-05
450
+ C(C(Cl)(Cl)Cl)(O)O,0.0008211924590443927
451
+ ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,6.421500622500273e-08
452
+ Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2,2.764719473193427e-05
453
+ c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2,3.407493882440337e-05
454
+ CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],8.805487227420694e-06
455
+ CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O,6.073132568962677e-05
456
+ C[N+](C)(C)CCCl,0.0010602168942789236
457
+ CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,0.00023894780279715413
458
+ CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3,0.0001580192552676787
459
+ N(c(cccc1)c1)c(cccc2)c2,0.00014773454395291703
460
+ CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4,4.4873074905020916e-05
461
+ CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl,0.0009662594125910585
462
+ C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N,0.0004432176780816704
463
+ C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2,0.00026909187556769875
464
+ C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N,5.343607459270991e-05
465
+ C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl,6.64943030028048e-05
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,6.8203197610829175e-06
467
+ CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,0.001180796696935047
468
+ CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C,0.0011154252951100646
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,7.306609488150114e-05
470
+ CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C,5.183483461643306e-05
471
+ CC(C)(C)C1=C(C=CC(=C1)O)O,0.0013536524792656423
472
+ CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F,0.00014692519736711582
473
+ COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC,2.3206826561357754e-05
474
+ CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2,2.8483655881816287e-05
475
+ C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,5.706818876652661e-05
476
+ CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC,8.603044408485128e-05
477
+ C1CC1NC2=NC(=C(C(=N2)N)C#N)N,0.00011566455596376984
478
+ C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,3.093839741706742e-06
479
+ C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,2.0248123201460396e-05
480
+ CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,5.522147585284529e-05
481
+ C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,8.90688528359281e-05
482
+ CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C,5.60164796529038e-06
483
+ C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,6.341300732121172e-06
484
+ c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,5.047450068604895e-05
485
+ CN(=CC=C1C(C=C2)=CC=N2C)C=C1,1.3691057581044662e-05
486
+ CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,0.00029547465787728373
487
+ Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,0.00028052099059676144
488
+ C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,0.00014907004145339663
489
+ CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3,6.905930233849184e-05
490
+ CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,5.421255212322886e-05
491
+ CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3,0.0004356352632556389
492
+ CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,0.0003880867710275085
493
+ CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,0.0003550120362604598
494
+ c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,1.8918442588326134e-05
495
+ CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.3815728746284999e-05
496
+ CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,2.763145749256989e-05
497
+ ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.00012010651237687908
498
+ ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.100854842019149e-07
499
+ ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,2.625296750418199e-07
500
+ C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,6.563241876045522e-07
501
+ C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,1.6160652565775167e-05
502
+ CCC(=O)Nc1ccc(Cl)c(Cl)c1,0.000348496188506355
503
+ C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],0.0004740384384225777
504
+ C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,7.126617932723372e-06
505
+ O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,0.00016860133324539056
506
+ CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl,2.764719473193427e-07
507
+ CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,3.393642281292254e-05
508
+ Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,1.3539867103283905e-05
509
+ COP(=O)(NC(=O)(C))SC,1.3648831645543501e-05
510
+ CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl,4.171650386740796e-06
511
+ CCOP(=S)(OCC)SCCSCC,8.017375226436709e-07
512
+ O=P(O)(O)CCCl,8.30484305019692e-05
513
+ CCCSP(=O)(OCC)SCCC,1.1141416635499232e-05
514
+ CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,5.603950225832819e-06
515
+ COP(=S)(OC)Oc1ccc(SC)c(C)c1,2.5868753492304103e-06
516
+ OC(=O)C(N)CCP(C)(=O)O,1.9323475088929698e-05
517
+ OC(=O)CNCP(O)(O)=O,0.0017743806301134177
518
+ CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,0.001089726833059097
519
+ COP(N)(=O)SC,2.0548549771574144e-06
520
+ CC(=CC(=O)OC)OP(=O)(OC)OC,1.5614663580667682e-06
521
+ CCOP(=S)(OCC)SCSCC,6.144925589002914e-07
522
+ CCOP(=S)(OCC)SCSC(C)(C)C,2.080223103650493e-07
523
+ S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),8.130482495825867e-06
524
+ CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,2.852364730588813e-06
525
+ CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,1.905728844665908e-05
526
+ CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC,1.539557698279251e-06
527
+ S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.292207570661027e-06
528
+ CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O,5.437611333902565e-06
529
+ COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),2.8362443195186416e-05
530
+ CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C,1.0713392456492962e-05
531
+ CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,4.1492120354304085e-06
532
+ O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,0.00029817925781592213
533
+ CC1=CC(=CC(=C1SC)C)OC(=O)NC,4.12769581811153e-05
534
+ CNC(=O)ON=C(C)SC,0.00012329688471926276
535
+ CCCOC(=O)NCCCN(C)C,0.003611885866531263
536
+ COC(=O)NC1=NC2=CC=CC=C2N1,0.00039228678402561883
537
+ CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,5.1618595485714984e-05
538
+ CNC(=O)CCSCCSP(=O)(OC)OC,1.8793291063764634e-06
539
+ N(C(=S)SSC(N(C)C)=S)(C)C,4.990997903448196e-05
540
+ C1=NNC(=N1)N,5.9467202410658145e-05
541
+ CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),0.00017563456769307506
542
+ C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3,8.57111756230557e-07
543
+ O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,2.253098495168911e-05
544
+ N(C(=S)NC1)C1,1.2235931468603442e-05
545
+ C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,6.559798749656557e-05
546
+ CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,7.537743365466673e-05
547
+ C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,0.00035125670755532855
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,0.010507618609493797
549
+ CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl,1.5081279803436797e-05
550
+ CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,0.00013990757020924605
551
+ C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,3.679735812631356e-05
552
+ CC1=NC=C(N1C)[N+](=O)[O-],0.00010628650675790856
553
+ CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,7.234386376698641e-05
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,1.110984927911861e-06
555
+ COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC,8.959030532555182e-05
556
+ CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,0.0015311099540615204
557
+ COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3,6.3422194381288265e-06
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,0.000337507506166939
559
+ C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,9.163218457965083e-05
560
+ CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O,2.3460058312321127e-05
561
+ C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,5.642261579368184e-05
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,2.7774623197796e-06
563
+ COP(=S)(OC)Oc1ccc(SC)c(C)c1,1.6167970932690254e-06
564
+ C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,2.7507493728979266e-05
565
+ C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,1.3753746864489659e-05
566
+ CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,5.8364575374860975e-05
567
+ C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],0.001159340984210937
568
+ c(cccc1)(c1)C=C,0.003840646949297277
data/test/data/batch_prediction.csv ADDED
@@ -0,0 +1,25 @@
1
+ SMILES, batch
2
+ CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1
3
+ OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO
4
+ C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3
5
+ C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3
6
+ O=C1NC(=O)NC=C1
7
+ O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(N2)=O
8
+ O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3
9
+ CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br
10
+ C1CCCCC1C2CCCCC2
11
+ C1=CC(C)=CC=C1SSC2=CC=C(C)C=C2
12
+ CCCCCCCCCCCCCO
13
+ O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC
14
+ CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
15
+ CCCCCCCCCCCCCC=O
16
+ OCCCCCCCC\C=C/CCCCCCCC
17
+ CCCCCCC(=O)CCCCCC
18
+ N1=C(C2=CC=CC=C2)NC(C3=CC=CC=C3)=C1C4=CC=CC=C4
19
+ C1=CC=CC=C1[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
20
+ C1=CC=CC=C1N(C2=CC=CC=C2)C3=CC=CC=C3
21
+ IC1=CC=C(I)C=C1
22
+ C1=CC(N(C)C)=CC=C1P(=O)(C2=CC=C(N(C)C)C=C2)C3=CC=C(N(C)C)C=C3
23
+ C1=CC=CC=C1C2=CC=C(C3=CC=CC=C3)O2
24
+ CCCCCCCCCCCC(=O)N
25
+ N1=C(CCN)C=CC=C1
data/test/data/batch_prediction_inchi_small.csv ADDED
@@ -0,0 +1,4 @@
1
+ INCHI
2
+ "InChI=1/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)/f/h13H,12H2"
3
+ "InChI=1/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3"
4
+ "InChI=1/C2H4O/c1-2-3/h2H,1H3"
data/test/data/batch_prediction_smiles_small.csv ADDED
@@ -0,0 +1,4 @@
1
+ SMILES
2
+ CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1
3
+ OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO
4
+ C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3
data/test/data/hamster_carcinogenicity.json ADDED
@@ -0,0 +1,3 @@
1
+ { "species": "Hamster",
2
+ "endpoint": "Carcinogenicity",
3
+ "source": "http://www.epa.gov/ncct/dsstox/sdf_cpdbas.html" }