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  1. delaney_test.csv +114 -0
  2. delaney_train.csv +0 -0
  3. delaney_valid.csv +114 -0
delaney_test.csv ADDED
@@ -0,0 +1,114 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ smiles,selfies,target
2
+ c1cc2ccc3cccc4ccc(c1)c2c34,[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=C][C][Ring1][=N][=C][Ring1][O][Ring1][#Branch1],-1.6011446112145609
3
+ Cc1cc(=O)[nH]c(=S)[nH]1,[C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=S][NH1][Ring1][Branch2],0.2084825109465323
4
+ O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,[O][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],-0.016027378006073883
5
+ c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],-2.8219171323943573
6
+ C1=Cc2cccc3cccc1c23,[C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][O][=C][Ring1][#Branch2][Ring1][=Branch1],-0.5289163484581484
7
+ CC1CO1,[C][C][C][O][Ring1][Ring1],1.101683491564013
8
+ CCN1c2ccccc2N(C)C(=S)c2cccnc21,[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=S][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P],-0.8898740578517784
9
+ CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O,[C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],-0.5264970608616765
10
+ Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1,[C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1],-0.7635872453159374
11
+ O=CNC(N1C=CN(C(NC=O)C(Cl)(Cl)Cl)C=C1)C(Cl)(Cl)Cl,[O][=C][N][C][Branch2][Ring1][=Branch2][N][C][=C][N][Branch1][#C][C][Branch1][Ring2][N][C][=O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring1][=C][C][Branch1][C][Cl][Branch1][C][Cl][Cl],-0.6402035778958629
12
+ COc1c2occc2cc2ccc(=O)oc12,[C][O][C][=C][O][C][=C][C][Ring1][Branch1][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=C][=Ring1][#Branch1],-0.38569452274700317
13
+ CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,[C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2][=Branch1][C][=O][=O],-0.6256878523170305
14
+ Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,[C][C][=C][C][N][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C],-0.39585553065218576
15
+ c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,[C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][C],-2.05306753423554
16
+ CC12CC(=O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O,[C][C][C][C][=Branch1][C][=O][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][P][C][C][C][Ring2][Ring1][Ring2][=O],-0.2966647391968317
17
+ c1ccc2c(c1)sc1ccccc12,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],-0.7321365065618005
18
+ C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C,[C][#C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][O][N][=C][C][=Ring1][Branch1][C][C][Ring1][=Branch2][Branch1][C][C][C][Ring1][=C][C][C][C][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C],-1.2774439308066008
19
+ O=C(c1ccccc1)C(O)c1ccccc1,[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.008165497958646526
20
+ OCc1ccccc1OC1OC(CO)C(O)C(O)C1O,[O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],0.9758805365474663
21
+ CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O,[C][C][=C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][O][Branch1][C][C][C][=C][C][Ring1][S][=O],-0.10796030667201174
22
+ O=Cc1ccc2c(c1)OCO2,[O][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],0.5984716714978268
23
+ CC1CCCCC1NC(=O)Nc1ccccc1,[C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.6014949763523101
24
+ CC(=O)N(c1onc(C)c1C)S(=O)c1ccc(N)cc1,[C][C][=Branch1][C][=O][N][Branch1][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][S][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],-0.3498890663192167
25
+ CC(C)CNC(=O)N1CCNC1=O,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=O],0.3468657614647336
26
+ CNC(=O)Oc1ccccc1C1OCCO1,[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1],0.6275031226554912
27
+ CC1=C(C(=O)Nc2ccccc2)CCCO1,[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][Ring1][#C],0.14848417855402543
28
+ Cn1c(=O)on(-c2ccc(Cl)c(Cl)c2)c1=O,[C][N][C][=Branch1][C][=O][O][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][=O],0.022681223537478944
29
+ c1cc2c3c(cccc3c1)CC2,[C][=C][C][=C][C][=Branch1][#Branch2][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring1][#Branch2],-0.853100886385403
30
+ c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,[C][=C][C][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=C][=C][Ring1][#Branch2][Ring1][=Branch1],-2.7207909108618256
31
+ Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],[N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][C][N][=N+1][Ring1][=N][O-1],0.4247668220711335
32
+ O=c1oc2ccccc2c(O)c1C1CCCc2ccccc21,[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],0.013004073151590736
33
+ CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,[C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],-2.485152298965448
34
+ Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,[C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][C][Branch1][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][Branch1][C][C][C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch2][F],-2.1551614708066604
35
+ c1ccc2[nH]nnc2c1,[C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],1.0097505628980752
36
+ c1ccc2ocnc2c1,[C][=C][C][=C][O][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],0.8258847055661994
37
+ CCOC(=O)c1cncn1C(C)c1ccccc1,[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.9039059259113162
38
+ CCN1c2ccccc2C(=O)N(C)c2ccccc21,[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],-0.9106799311814378
39
+ O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,[O][=C][Branch1][=Branch2][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],-0.8245532927470332
40
+ OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],1.2690981932398788
41
+ CC12CCc3c(ccc4cc(O)ccc34)C1CCC2=O,[C][C][C][C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],-1.1482539731549932
42
+ ClC1=C(Cl)C(Cl)(C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl)C(Cl)=C1Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][Branch2][Ring1][Branch1][C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][C][Cl],-2.134355597477
43
+ O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,[O][=C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][C][Ring1][#Branch2][Branch1][C][Cl][C][Ring1][#C][Branch1][C][Cl][C][Ring1][#Branch1][Branch1][C][Cl][C][Ring2][Ring1][C][Ring1][=C][Cl],-1.157447266021587
44
+ O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,[O][=C][C][Branch1][C][O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][Branch2],-0.10457330403695103
45
+ O=C1CSC(=S)N1,[O][=C][C][S][C][=Branch1][C][=S][N][Ring1][=Branch1],0.5307316187966092
46
+ O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl,[O][=C][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][S][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][Cl],-1.2256711762420989
47
+ ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][=N][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][Cl],-1.6645299462421288
48
+ CC(=O)Nc1nnc(S(N)(=O)=O)s1,[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],0.2452556824129075
49
+ CC1=C(C(=O)Nc2ccccc2)SCCO1,[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][O][Ring1][#C],-0.13215318263673237
50
+ CN(C(=O)COc1nc2ccccc2s1)c1ccccc1,[C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.9706782635739448
51
+ CN(C(=O)NC(C)(C)c1ccccc1)c1ccccc1,[C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.23376326168855843
52
+ Nc1nccs1,[N][C][=N][C][=C][S][Ring1][Branch1],1.2129707210017273
53
+ Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1,[C][C][=C][C][=C][Branch2][Ring1][Branch1][N][=C][N][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1],-1.2595412025927073
54
+ OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O,[O][C][C][Branch1][C][O][C][O][C][O][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C][Ring1][=Branch2][C][Ring1][N][O],0.49686159244600053
55
+ Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][C][Ring1][=N][=N][Ring2][Ring1][C],0.22396595156395344
56
+ Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][N][C][Ring1][S][C],-0.44182199498515456
57
+ CN1CC(O)N(c2nnc(C(C)(C)C)s2)C1=O,[C][N][C][C][Branch1][C][O][N][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][C][Ring1][#C][=O],0.47895886423210743
58
+ CCC1(C2=CCC3CCC2C3)C(=O)NC(=O)NC1=O,[C][C][C][Branch1][=N][C][=C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][S][=O],0.08267955592998562
59
+ CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,[C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][C][Branch1][P][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C][Ring1][P][Ring2][Ring1][=Branch1],-1.5184049754152167
60
+ CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O],-0.3479536362420393
61
+ c1ccc2c(c1)oc1ccccc12,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],-0.8385851608065706
62
+ O=C(Nc1ccccc1)Nc1ccccc1,[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.13699175782967637
63
+ c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],-2.594987955845279
64
+ COc1ccc(C(O)(c2cncnc2)C2CC2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][P],0.13106530785942666
65
+ c1cnc2c(c1)ccc1ncccc12,[C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][O],0.09042127623869618
66
+ OCC1OC(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O,[O][C][C][O][C][Branch2][Ring2][#Branch2][O][C][C][O][C][Branch2][Ring1][Branch1][O][C][Branch1][Ring1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][O],1.1887778450370068
67
+ CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c1nc(Cl)cc(OC)n1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][Branch1][Ring1][C][=O][C][=N][C][Branch1][C][Cl][=C][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2],-0.8269725803435052
68
+ CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O,[C][C][C][C][C][C][=Branch1][S][=C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][O][C][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],-1.1685759889653584
69
+ Cc1cc(OC(=O)N(C)C)n(-c2ccccc2)n1,[C][C][C][=C][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][P],0.37589721262239817
70
+ OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F,[O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],-0.24344041207444664
71
+ Cc1c2ccccc2c(C)c2c1ccc1ccccc12,[C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],-2.009520357499043
72
+ Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring2][Ring1][Ring1],-0.5918178259664216
73
+ Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][Ring1][Ring1],-0.1563460586014528
74
+ c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,[C][=C][C][=C][C][=C][C][C][=C][C][=C][C][=C][C][=C][C][Branch1][=N][C][=Branch1][Branch1][=C][Ring2][Ring1][C][C][Ring1][P][=Ring1][=N][=C][Ring1][=Branch2][Ring1][=N],-2.8727221719202705
75
+ COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,[C][O][C][=C][C][Branch2][Branch1][#Branch2][C][C][=C][C][=C][Branch2][Ring2][N][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch1][O][C][O][C][C][O][C][Branch1][C][C][O][C][Ring1][#Branch1][C][Branch1][C][O][C][Ring1][N][O][C][C][O][C][=Branch1][C][=O][C][Ring2][Ring1][N][Ring1][=Branch1][O][C][O][Ring2][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch1][O],-0.3406957734526231
76
+ O=c1[nH]cnc2nc[nH]c12,[O][=C][NH1][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1],0.2762225636477498
77
+ CC1COC2CC3(C)C(CC4C5C=C6CC(O)CCC6(C)CC5CCC43C)OC2C1,[C][C][C][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][S][C][C][C][C][=C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring2][C][O][C][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=N],-2.154677613287366
78
+ Cc1ccccc1-n1c(C)nc2ccccc2c1=O,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],-0.028123815988434088
79
+ CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1,[C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch2],-2.7740152379842105
80
+ CCC1(c2ccccc2)CCC(=O)NC1=O,[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=N][=O],0.2563844053566788
81
+ CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1,[C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring2][Ring1][Ring1],0.8404004311450317
82
+ CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,[C][C][=Branch1][C][=O][C][C][C][C][C][C][C][=C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C],-0.8627780367712915
83
+ Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc2ccccc2C)cc1,[C][C][=C][C][=C][Branch2][Ring1][=C][O][P][=Branch1][C][=O][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch2],-1.5208242630116886
84
+ CSc1nnc(C(C)(C)C)c(=O)n1N,[C][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][O][N],0.2970284369774092
85
+ Nc1ncnc2c1ccn2C1OC(CO)C(O)C1O,[N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],0.4436372653236155
86
+ O=C1NC(=O)C2(CC2)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][#Branch2],0.4746041465584578
87
+ c1ccc2c(c1)CCC2,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],-0.08376743070729133
88
+ c1ccc2cnccc2c1,[C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],0.6855660249708205
89
+ OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O,[O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][O][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],0.7920146792155907
90
+ Clc1c(Cl)c(Cl)c2nccnc2c1Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][N][Cl],-1.2401869018209308
91
+ c1ccc(C2CO2)cc1,[C][=C][C][=C][Branch1][=Branch1][C][C][O][Ring1][Ring1][C][=C][Ring1][=Branch2],0.612987397076659
92
+ CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1,[C][C][C][=Branch1][P][=C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],-0.5821406755805336
93
+ c1ccc2c(c1)-c1cccc3cccc-2c13,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],-1.5159856878187448
94
+ CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1,[C][C][Branch1][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2],-1.9398448747206478
95
+ CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,[C][C][C][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1],-0.30295488694765915
96
+ O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1,[O][=C][C][N][Branch1][P][N][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][S],-0.24827898726739064
97
+ NC(=O)c1cnccn1,[N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1],1.0644264625783433
98
+ O=C1C(O)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,[O][=C][C][Branch1][C][O][=C][Branch2][Ring1][=Branch1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],-1.4825995189874304
99
+ O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,[O][=C][Branch1][=C][C][N][C][=C][N][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.02751979873042294
100
+ CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O,[C][C][C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O],0.33718861107884535
101
+ COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],-0.9160023638936763
102
+ O=C1NC(=O)C2(CCC2)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][Ring1][O],0.5863752335154664
103
+ CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,[C][C][C][O][P][=Branch1][C][=S][Branch1][Branch1][O][C][C][C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C],-0.6208492771240866
104
+ c1ccc(Nc2ccccc2)cc1,[C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],-0.3082773196598975
105
+ ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,[Cl][C][Branch1][C][Cl][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-1.951457455183714
106
+ O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2,[O][=C][NH1][C][=C][Branch1][S][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][=C],-0.835682015690804
107
+ CCC1(c2ccccc2)C(=O)NCNC1=O,[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][N][C][Ring1][=N][=O],0.1097755770104726
108
+ O=C1CCCN1,[O][=C][C][C][C][N][Ring1][Branch1],1.9048869735927334
109
+ C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,[C][=C][Branch1][C][C][C][C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][=C][C][Ring2][Ring1][C][=O][O][Ring2][Ring1][#Branch2],-0.751490807333577
110
+ ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][C][C][Branch1][Branch2][C][O][C][Ring1][=Branch1][Ring1][Ring1][C][Ring1][Branch2][C][Ring1][=C][Branch1][C][Cl][C][Ring1][=N][Branch1][C][Cl][Cl],-1.6563043684141237
111
+ c1ccsc1,[C][C][=C][S][C][=Ring1][Branch1],0.7436289272861496
112
+ c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][Ring1][=C],-2.420799248899291
113
+ Cc1occc1C(=O)Nc1ccccc1,[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.20957038572383782
114
+ N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1,[N][#C][C][Branch2][Ring2][#Branch2][O][C][O][C][Branch2][Ring1][=Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.0145891380910192
delaney_train.csv ADDED
The diff for this file is too large to render. See raw diff
 
delaney_valid.csv ADDED
@@ -0,0 +1,114 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ smiles,selfies,target
2
+ Nc1ncnc2nc[nH]c12,[N][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1],0.36138148704356576
3
+ Nc1nc(O)nc2nc[nH]c12,[N][C][=N][C][Branch1][C][O][=N][C][N][=C][NH1][C][Ring1][#Branch2][=Ring1][Branch1],-0.2584399951725732
4
+ O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(F)c(Cl)c1F,[O][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][=Branch2][F],-2.1353233125155895
5
+ O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,[O][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-1.5256628382046327
6
+ CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,[C][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C][C][C][=C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][C][C][C][Ring1][P][Ring2][Ring1][#Branch1][C],-1.2014783002773781
7
+ CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,[C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][=C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][C][C][C][Ring1][P][Ring2][Ring1][Branch1][C],-1.1627696987338252
8
+ CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O,[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],-0.6256878523170305
9
+ CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O,[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],-0.7427813719862777
10
+ CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][N][=C][Branch1][C][Cl][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][=Branch2],-0.3827913776312366
11
+ Nc1nc[nH]n1,[N][C][N][=C][NH1][N][=Ring1][Branch1],1.6397330530193968
12
+ CC12CCC(CC1)C(C)(C)O2,[C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch2],0.5936330963048826
13
+ CC12CCC(CC1)C(C)(C)O2,[C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch2],0.5452473443754415
14
+ Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,[N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][S],-0.10989573674918938
15
+ Cc1cc(S(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)C(F)(F)F,[C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.45149914537104274
16
+ CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl,[C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][C][Ring1][=Branch2][=O][=C][Branch1][C][Cl][C][=C][Ring1][P][Cl],-1.3688930019532444
17
+ CN(C)C(=O)Nc1ccc(-n2nc(C(C)(C)C)oc2=O)c(Cl)c1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][C][Ring1][=Branch2][=O][C][Branch1][C][Cl][=C][Ring1][P],-0.7069759155584915
18
+ c1ccnnc1,[C][=C][C][=N][N][=C][Ring1][=Branch1],1.9194026991715658
19
+ CCN(CC)C(=O)CSc1ccc(Cl)nn1,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1],0.5568599248385074
20
+ Cc1ccc2c(c1)Oc1ncc(N)cc1C(=O)N2C,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=N][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][C],-0.08521900326517462
21
+ CN1C(=O)c2cccnc2Oc2ccccc21,[C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],-0.38956538290135845
22
+ Oc1ccc2c(c1)CCCC2,[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1],0.4242829645518391
23
+ c1ccc2c(c1)CCCC2,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1],-0.7272979313688566
24
+ C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O,[C][=C][C][C][Branch1][Branch2][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][Ring1][=N][=O],-0.28698758881094344
25
+ CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,[C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][Ring1][#Branch2][=O],-0.23860183688150244
26
+ CC1CCC(C(C)C)C(=O)C1,[C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch2],0.25009425760585147
27
+ O=C1CCCCC1,[O][=C][C][C][C][C][C][Ring1][=Branch1],1.096844916371069
28
+ CC12CCC(CC1=O)C2(C)C,[C][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C],0.4387986901306714
29
+ CC12CCC(C1)C(C)(C)C2=O,[C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=O],0.49202301725305647
30
+ Cc1cccc2c1Cc1ccccc1-2,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],-1.1385768227691049
31
+ c1ccc2c(c1)Cc1ccccc1-2,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],-1.0321281685243349
32
+ COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][P],-0.9377759522619247
33
+ CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1,[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S],-0.8540686014239918
34
+ NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][C][=C][Ring1][P][Cl],-0.28263287113729385
35
+ COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][C][=C][C][=C][Branch1][N][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2],-1.63065991989152
36
+ O=C1NC(=O)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][#Branch1],1.1936164202299508
37
+ CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][Ring1][P],0.28348042643716576
38
+ O=C1c2ccccc2C(=O)c2ccccc21,[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],-1.124061097190273
39
+ Cc1cc(C(=O)NNCc2ccccc2)no1,[C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][S],0.1963860729641721
40
+ CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1],-0.3595662167051049
41
+ c1ccc(NNc2ccccc2)cc1,[C][=C][C][=C][Branch1][O][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],-0.025704528391962092
42
+ O=C(c1ccccc1)c1ccccc1,[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.12247603225084416
43
+ O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,[O][=C][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][Ring2],-0.36440479189804914
44
+ O=C1NC(=O)C2(CCCCCCC2)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][#C],-0.05570369458821564
45
+ O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1,[O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],-0.28698758881094344
46
+ COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,[C][O][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Ring1][Branch2][O][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][Ring1][=C][=O],-0.18344207968193998
47
+ C1=CCCCCC1,[C][=C][C][C][C][C][C][Ring1][#Branch1],-0.15150748340850878
48
+ COC(=O)c1ccccc1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O,[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][C][Branch2][Ring1][C][C][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O],1.0281371486312627
49
+ ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Ring1][#Branch1][C][Ring1][=N][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][Cl],-1.9321031544119374
50
+ CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12,[C][C][=Branch1][C][=O][S][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][Branch1][#C][C][C][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][Ring1][#C],-0.6319780000678578
51
+ COC1=CC2OC3C=CC(O)=CC3C(=O)C2C(O)=C1,[C][O][C][=C][C][O][C][C][=C][C][Branch1][C][O][=C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][N][C][Branch1][C][O][=C][Ring1][P],-0.036833251335733584
52
+ O=C1c2ccccc2Cc2ccccc2N1CCF,[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][C][F],-0.9348728071461585
53
+ CC12CCC3C(CCC4CC5SC5CC43C)C1CCC2O,[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][S][C][Ring1][Ring1][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][O],-1.230509751435043
54
+ OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][Branch1][Ring1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],1.7694068681902988
55
+ c1ccc(N=Nc2ccccc2)cc1,[C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],-0.7660065329124094
56
+ c1ccc2c(c1)Cc1c-2ccc2ccccc12,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-1.8450088009389434
57
+ O=C1NCCN1c1ncc([N+](=O)[O-])s1,[O][=C][N][C][C][N][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2],-0.1708617841802852
58
+ c1ccc2c(c1)c1cccc3ccc4cccc2c4c31,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][=C],-2.3869292225486824
59
+ C1CCC2CCCCC2C1,[C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2],-1.124061097190273
60
+ CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21,[C][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C],-0.9755168387668888
61
+ ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,[Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][C][Ring1][#Branch2][Branch1][C][Cl][C][Ring1][S][Branch1][C][Cl][C][Ring1][#Branch1][Branch1][C][Cl][C][Ring2][Ring1][C][Ring1][=C][Cl],-1.9030717032542726
62
+ O=C1NC(=O)C2(CCCC2)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][N],0.25057811512514583
63
+ O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,[O][=C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][N][Ring2][Ring1][C],0.09235670631587382
64
+ Cc1cccc2sc3nncn3c12,[C][C][=C][C][=C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][Ring1][N][=Ring1][Branch2],0.3855743630082864
65
+ C1=CCC=CC1,[C][=C][C][C][=C][C][Ring1][=Branch1],0.3904129382012304
66
+ COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][NH1][Ring1][P],-0.4902077469145956
67
+ CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2=O,[C][C][C][C][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],-0.39827481824865774
68
+ O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1,[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][Branch2][Ring1][O][C][C][Branch1][C][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.7635872453159374
69
+ c1ccc2c(c1)CCN2,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1],0.8839476078815285
70
+ O=C1NC(=O)C2C3C(C(O)(c4ccccc4)c4ccccn4)=CC(C3=C(c3ccccc3)c3ccccn3)C12,[O][=C][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][Branch2][Ring1][Branch2][C][Ring2][Ring1][Ring1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring2][=Branch1][Ring2][Ring2][C],-0.5148844803986106
71
+ CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O,[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][O],-0.9077767860656716
72
+ Nc1nc2[nH]cnc2c(=O)[nH]1,[N][C][=N][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2],-0.346502063684156
73
+ CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,[C][C][Branch1][C][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][C][Branch1][C][C][C][Ring2][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][=C],-0.6982664802111918
74
+ c1ccc2[nH]ncc2c1,[C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],0.34202718627178935
75
+ CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],[C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],-1.8933945528683847
76
+ NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][=C][N][S][Ring1][=Branch2][=Branch1][C][=O][=O],-0.08860600590023533
77
+ O=C1NC(=O)C2(CCCCCC2)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C],-0.14570119317697586
78
+ CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1,[C][C][=C][Branch1][P][C][=Branch1][Ring1][=C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],-1.0079352925596143
79
+ c1ccc2c(c1)c1ccccc1c1ccccc21,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],-1.8672662468264862
80
+ C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,[C][=C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=O],-0.995838854577254
81
+ NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O],-0.3498890663192167
82
+ O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,[O][=C][NH1][C][=Branch1][C][=O][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][NH1][Ring1][O],-0.5144006228793162
83
+ c1ccc2c(c1)Cc1cc3ccccc3cc1-2,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][Ring1][=C],-2.503055027179341
84
+ CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][=O],-0.7302010764846232
85
+ O=C1NC(=O)C2(CCCCC2)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N],-0.09344458109317955
86
+ c1ccc2cc3cc4ccccc4cc3cc2c1,[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][C][Ring1][=C][=C][Ring2][Ring1][C],-2.7740152379842105
87
+ CCN1c2ncccc2C(=S)N(C)c2cccnc21,[C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=S][N][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P],-0.8550363164625809
88
+ O=C1CCC(=O)N1,[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],1.5323166837360378
89
+ c1ccc2c(c1)[nH]c1ccccc12,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],-1.1627696987338252
90
+ c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1,[C][=C][C][=C][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2],-1.2256711762420989
91
+ O=C1C=C2CC3(O)COc4c(ccc(O)c4O)C3=C2C=C1O,[O][=C][C][=C][C][C][Branch1][C][O][C][O][C][=C][Branch1][O][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][Ring1][=N][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O],0.08074412585280798
92
+ c1ccc2c3c(ccc2c1)-c1cccc2cccc-3c12,[C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][#C][=C][Ring1][#Branch2][Ring1][=Branch1],-2.4837007264075646
93
+ COc1c2occc2c(OC)c2c(=O)cc(C)oc12,[C][O][C][=C][O][C][=C][C][Ring1][Branch1][=C][Branch1][Ring1][O][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Ring1][P][=Ring1][Branch2],-0.0745741378406977
94
+ O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1,[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1],-1.47485779867872
95
+ c1ccc2c(c1)cnc1ccccc12,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],0.042035524309255355
96
+ O=C1NC(=O)C2C=CC=CC12,[O][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Ring1][#Branch2][Ring1][=Branch1],-0.031510818623495016
97
+ COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC,[C][O][C][=C][C][=C][Branch1][C][N][N][=C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][=C][N][=C][Ring2][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C],-0.3731142272453484
98
+ CC1(C)C2CCC1(C)C(O)C2,[C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Branch1][C][O][C][Ring1][Branch2],0.26460998318468393
99
+ CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O,[C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring1][=C][C][Ring2][Ring1][C][=O],-0.3247284753159076
100
+ O=C1NC(=O)C(O)(C2(O)C(=O)NC(=O)NC2=O)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch2][Ring1][Ring1][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=Branch2][=O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1],0.4242829645518391
101
+ C1=CCCC1,[C][=C][C][C][C][Ring1][Branch1],0.37105863742945394
102
+ CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,[C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][N][Ring1][S],-0.20473181053089382
103
+ OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl,[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],-0.7321365065618005
104
+ O=c1[nH]cnc2[nH]ncc12,[O][=C][NH1][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],0.29073828922658196
105
+ c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61,[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][C][C][Ring1][S][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],-3.128198942107719
106
+ CN(C)C(=O)NC1CC2CC1C1CCCC21,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2][Ring1][Branch1],-0.14715276573485914
107
+ COC1=C(OC)C2C(=O)OCC2C=C1,[C][O][C][=C][Branch1][Ring1][O][C][C][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][=C][Ring1][N],0.4683139988076304
108
+ c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][C][C][Ring1][P][=C][Ring1][#C][C][Ring1][=N][=C][Ring1][O][Ring1][#Branch1],-2.9762676810492743
109
+ CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O,[C][C][C][C][Ring1][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][S][=O],-0.9353566646654526
110
+ CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,[C][C][C][C][C][C][Branch1][P][C][C][=C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],-0.606333551545254
111
+ O=C1NC(=O)C(=O)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=Branch2],0.7823375288297024
112
+ OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,[O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],0.5162158932177769
113
+ O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1,[O][=C][C][Branch1][C][Cl][C][Branch1][Ring1][C][Cl][C][N][Ring1][Branch2][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],-0.571011952636762
114
+ CC1(C)CON(Cc2ccccc2Cl)C1=O,[C][C][Branch1][C][C][C][O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=C][=O],0.2559005478373844