data/esol/test.csv

,selfies,prop,smiles
0,[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],-4.533,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl
1,[C] [C] [C] [C] [C] [=O],-1.103,CCCCC=O
2,[O] [C] [C] [C] [C] [=C],-0.7909999999999999,OCCCC=C
3,[C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [N] [N] [=C] [C] [Branch1] [C] [N] [=C] [Branch1] [C] [Br] [C] [Ring1] [Branch2] [=O],-3.005,c1ccccc1n2ncc(N)c(Br)c2(=O)
4,[N] [C] [=C] [C] [=C] [Branch1] [C] [O] [C] [=C] [Ring1] [#Branch1],-1.231,Nc1ccc(O)cc1
5,[C] [C] [Branch1] [C] [C] [C] [C] [O] [C] [=Branch1] [C] [=O] [C],-1.817,CC(C)CCOC(=O)C
6,[C] [O] [P] [=Branch1] [C] [=S] [Branch1] [Ring1] [O] [C] [S] [C] [C] [=Branch1] [C] [=O] [N] [Branch1] [C] [C] [C] [=O],-2.087,COP(=S)(OC)SCC(=O)N(C)C=O
7,[Cl] [C] [=C] [C] [=C] [Branch1] [C] [Cl] [C] [=Branch1] [Ring2] [=C] [Ring1] [#Branch1] [C] [=C] [C] [=C] [Branch1] [C] [Cl] [C] [Branch1] [C] [Cl] [=C] [Ring1] [Branch2],-6.312,Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2
8,[C] [Branch1] [C] [Cl] [=C] [Branch1] [C] [Cl] [C] [Branch1] [C] [Cl] [=C] [N] [=C] [C] [=N] [C] [Ring1] [=Branch1] [=C] [Ring1] [=N] [Cl],-4.438,c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) 
9,[C] [C] [C] [C] [C] [=C] [Branch1] [C] [C] [N] [=C] [Branch1] [=Branch1] [N] [=C] [Ring1] [#Branch1] [O] [N] [Branch1] [C] [C] [C],-3.57,CCCCc1c(C)nc(nc1O)N(C)C 
10,[C] [C] [O] [C] [=Branch1] [C] [=O] [C] [C] [=Branch1] [C] [=O] [O] [C] [C],-1.413,CCOC(=O)CC(=O)OCC
11,[C] [C] [Branch1] [C] [C] [Branch1] [C] [C] [C] [=C] [C] [=C] [Branch1] [C] [O] [C] [=C] [Ring1] [#Branch1],-3.192,CC(C)(C)c1ccc(O)cc1
12,[C] [C] [=C] [C] [=C] [C] [Branch1] [C] [C] [=C] [Ring1] [#Branch1],-3.035,Cc1cccc(C)c1
13,[C] [C] [C] [O] [C] [=Branch1] [C] [=O] [C],-1.125,CCCOC(=O)C
14,[C] [S] [C] [=N] [N] [=C] [Branch1] [=Branch2] [C] [=Branch1] [C] [=O] [N] [Ring1] [#Branch1] [N] [C] [Branch1] [C] [C] [Branch1] [C] [C] [C],-2.324,CSc1nnc(c(=O)n1N)C(C)(C)C
15,[Cl] [C] [=C] [C] [=C] [Branch1] [Branch1] [C] [=C] [Ring1] [=Branch1] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [Cl],-5.142,Clc1ccc(cc1)c2ccccc2Cl 
16,[C] [C] [C] [C] [Branch1] [C] [C] [C] [=Branch1] [C] [=O] [C] [Branch1] [Ring2] [C] [Ring1] [Branch2] [C] [Branch1] [C] [O] [C] [C] [C] [C] [=Branch1] [C] [=O] [N] [C] [=Branch1] [C] [=O] [C] [Ring1] [Branch2],-1.5319999999999998,CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 
17,[C] [N] [C] [=Branch1] [C] [=O] [O] [C] [=C] [C] [=C] [C] [Branch1] [Branch2] [N] [=C] [N] [Branch1] [C] [C] [C] [=C] [Ring1] [O],-1.846,CNC(=O)Oc1cccc(N=CN(C)C)c1
18,[C] [C] [=C] [C] [=N] [C] [N] [Branch1] [=Branch1] [C] [C] [C] [Ring1] [Ring1] [C] [=N] [C] [=C] [C] [=C] [Ring1] [=Branch1] [C] [=Branch1] [C] [=O] [N] [C] [Ring2] [Ring1] [Ring1] [=Ring1] [#C],-3.397,Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 
19,[C] [C] [N] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1],-2.389,CCNc1ccccc1
20,[C] [C] [=C] [C] [=C] [C] [=C] [C] [Ring1] [=Branch1] [=C] [Branch1] [C] [C] [C] [=C] [C] [=C] [C] [=C] [C] [=C] [C] [Ring1] [=Branch1] [=C] [Ring2] [Ring1] [Ring1] [Ring1] [#Branch2],-6.297000000000001,Cc1c2ccccc2c(C)c3ccc4ccccc4c13
21,[F] [C] [=C] [C] [=C] [C] [Branch1] [C] [F] [=C] [Ring1] [#Branch1] [C] [=Branch1] [C] [=O] [N] [C] [=Branch1] [C] [=O] [N] [C] [=C] [C] [Branch1] [C] [Cl] [=C] [Branch1] [C] [F] [C] [Branch1] [C] [Cl] [=C] [Ring1] [=Branch2] [F],-5.462000000000001,Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F 
22,[C] [O] [C] [=C] [C] [=C] [Branch1] [C] [Cl] [C] [=C] [Ring1] [#Branch1],-3.057,COc1ccc(Cl)cc1
23,[O] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=N] [Ring1] [=Branch1],-4.2010000000000005,o1c2ccccc2c3ccccc13
24,[C] [=C] [C] [=C] [N] [=C] [C] [=C] [C] [=C] [C] [Ring1] [=Branch1] [=C] [C] [Ring1] [#Branch2] [=C] [Ring1] [=C],-3.846,c3ccc2nc1ccccc1cc2c3
25,[C] [C] [C] [C] [=Branch1] [C] [=O] [C] [C] [Branch1] [P] [C] [C] [C] [=C] [C] [=Branch1] [C] [=O] [C] [C] [C] [Ring1] [O] [Ring1] [#Branch1] [C] [C] [Ring1] [P] [C] [C] [C] [Ring2] [Ring1] [Ring2] [Branch1] [C] [O] [C] [=Branch1] [C] [=O] [C] [O],-2.893,CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO
26,[C] [C] [C] [=C] [C] [=C] [C] [Branch1] [Ring1] [C] [C] [=C] [Ring1] [Branch2] [N] [Branch1] [Ring2] [C] [O] [C] [C] [=Branch1] [C] [=O] [C] [Cl],-3.319,CCc1cccc(CC)c1N(COC)C(=O)CCl 
27,[C] [C] [C] [C] [N] [Branch1] [C] [C] [C] [=Branch1] [C] [=O] [N] [C] [=C] [C] [=C] [Branch1] [C] [Cl] [C] [Branch1] [C] [Cl] [=C] [Ring1] [Branch2],-4.157,CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
28,[C] [S] [C] [=Branch1] [C] [=S] [N] [C] [Ring1] [=Branch1] [=O],-0.396,C1SC(=S)NC1(=O)
29,[O] [C] [=C] [C] [=C] [Branch1] [Branch2] [C] [Branch1] [C] [O] [=C] [Ring1] [#Branch1] [C] [O] [C] [=C] [C] [Branch1] [C] [O] [=C] [C] [Branch1] [C] [O] [=C] [Ring1] [Branch2] [C] [=Branch1] [C] [=O] [C] [=Ring1] [=N] [O],-2.7310000000000003,Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O 
30,[C] [N] [Branch1] [C] [C] [C] [=N] [C] [=C] [C] [=C] [Branch1] [C] [Cl] [C] [=C] [Ring1] [#Branch1] [C],-3.164,CN(C)C=Nc1ccc(Cl)cc1C
31,[N] [C] [=Branch1] [C] [=O] [N] [C] [N] [C] [=Branch1] [C] [=O] [N] [C] [Ring1] [=Branch1] [=O],0.652,NC(=O)NC1NC(=O)NC1=O 
32,[Cl] [C] [=C] [C] [=C] [C] [=C] [C] [=C] [C] [=C] [Ring1] [#Branch2] [Ring1] [=Branch1],-4.063,Clc1cccc2ccccc12
33,[O] [C] [=C] [C] [=C] [Branch1] [C] [Cl] [C] [Branch1] [C] [Cl] [=C] [Ring1] [Branch2],-3.352,Oc1ccc(Cl)c(Cl)c1
34,[C] [C] [Branch1] [C] [C] [C] [Branch1] [#Branch1] [C] [=C] [Branch1] [C] [Cl] [Cl] [C] [Ring1] [Branch2] [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],-6.775,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
35,[C] [=C] [C] [=C] [NH1] [N] [=N] [C] [Ring1] [Branch1] [=C] [Ring1] [=Branch2],-2.21,c2ccc1[nH]nnc1c2
36,[C] [C] [Branch1] [C] [C] [C] [Branch2] [Ring1] [Branch1] [N] [C] [=C] [C] [=C] [Branch1] [=Branch1] [C] [=C] [Ring1] [=Branch1] [Cl] [C] [Branch1] [C] [F] [Branch1] [C] [F] [F] [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],-8.057,CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
37,[C] [C] [C],-1.5530000000000002,CCC
38,[C] [C] [C] [=C] [C] [=C] [C] [=C] [C] [=C] [C] [Ring1] [O] [=C] [Ring1] [#Branch2] [Ring1] [=Branch1],-3.792,C1Cc2cccc3cccc1c23
39,[C] [C] [C] [#C],-1.092,CCC#C
40,[Cl] [C] [=C] [C] [=C] [Branch1] [C] [Cl] [C] [=C] [Ring1] [#Branch1],-3.5580000000000003,Clc1ccc(Cl)cc1
41,[C] [C] [=C] [NH1] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch2] [Ring1] [=Branch1],-2.9810000000000003,Cc1c[nH]c2ccccc12 
42,[C] [C] [#N],0.152,CC#N
43,[C] [C] [C] [C] [O],-0.688,CCCCO
44,[C] [C] [=Branch1] [C] [=C] [C] [=Branch1] [C] [=C] [C],-2.052,CC(=C)C(=C)C
45,[C] [C] [C] [Branch1] [C] [C] [C] [C] [O],-1.308,CCC(C)CCO
46,[Cl] [C] [=C] [C] [=C] [Branch1] [=Branch2] [C] [Branch1] [C] [Cl] [=C] [Ring1] [#Branch1] [Cl] [C] [=C] [C] [=C] [Branch1] [C] [Cl] [C] [Branch1] [C] [Cl] [=C] [Ring1] [Branch2] [Cl],-7.192,Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl 
47,[C] [C] [=C] [C] [=Branch2] [Ring1] [=Branch1] [=C] [C] [=C] [Ring1] [=Branch1] [N] [S] [=Branch1] [C] [=O] [=Branch1] [C] [=O] [C] [Branch1] [C] [F] [Branch1] [C] [F] [F] [S] [=Branch1] [C] [=O] [=Branch1] [C] [=O] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1],-4.945,Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2
48,[O] [C] [=C] [C] [=C] [Branch1] [C] [Cl] [C] [=C] [Ring1] [#Branch1] [Cl],-3.22,Oc1ccc(Cl)cc1Cl
49,[C] [N] [C] [=Branch2] [Ring1] [Ring2] [=C] [Branch1] [C] [O] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [S] [Ring1] [O] [=Branch1] [C] [=O] [=O] [C] [=Branch1] [C] [=O] [N] [C] [=C] [C] [=C] [C] [=N] [Ring1] [=Branch1],-3.4730000000000003,CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 
50,[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],-3.872,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O
51,[C] [C] [=C] [C] [=C] [C] [=C] [Branch1] [C] [C] [C] [=C] [C] [=C] [Ring1] [O] [Ring1] [#Branch1],-4.147,Cc1cccc2c(C)cccc12
52,[N] [S] [=Branch1] [C] [=O] [=Branch1] [C] [=O] [C] [=C] [C] [=C] [Branch1] [O] [N] [C] [N] [S] [Ring1] [=Branch1] [=Branch1] [C] [=O] [=O] [C] [=C] [Ring1] [N] [Cl],-1.72,NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl 
53,[O] [C] [=C] [C] [=C] [C] [=C] [C] [=C] [N] [=C] [Ring1] [#Branch2] [Ring1] [=Branch1],-2.725,Oc1cccc2cccnc12 
54,[C] [C] [C] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [C] [Ring1] [#Branch2],-3.447,C1CCc2ccccc2C1
55,[C] [C] [O] [C] [Branch1] [C] [C] [O] [C] [C],-0.899,CCOC(C)OCC
56,[C] [C] [C] [C] [Ring1] [Ring1] [Branch1] [C] [C] [C] [=Branch1] [C] [=O] [N] [Branch1] [Branch1] [C] [Ring1] [Branch2] [=O] [C] [=C] [C] [Branch1] [C] [Cl] [=C] [C] [Branch1] [C] [Cl] [=C] [Ring1] [Branch2],-3.464,CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3
57,[C] [C] [=C] [C] [=C] [C] [=C] [C] [Ring1] [=Branch1] [=C] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=C] [Ring1] [=Branch1],-4.87,Cc1c2ccccc2cc3ccccc13
58,[C] [C] [C] [C] [O] [C],-1.072,CCCCOC
59,[C] [C] [C] [C] [C] [=Branch1] [C] [=O] [C] [=C] [Ring1] [#Branch1] [C] [C] [C] [C] [C] [C] [C] [Branch1] [#Branch1] [C] [=Branch1] [C] [=O] [C] [O] [C] [Ring1] [=Branch2] [Branch1] [N] [C] [C] [Branch1] [C] [O] [C] [Ring2] [Ring1] [#Branch1] [Ring1] [=C] [C] [=O],-3.0660000000000003,CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O 
60,[C] [C] [C] [Branch1] [=Branch1] [C] [Branch1] [C] [C] [C] [C] [=Branch1] [C] [=O] [N] [C] [=Branch1] [C] [=O] [N] [C] [Ring1] [O] [=O],-1.6030000000000002,CCC1(C(C)C)C(=O)NC(=O)NC1=O 
61,[C] [C] [O] [C] [=Branch1] [C] [=O] [C] [=C] [C] [=C] [Branch1] [C] [O] [C] [=C] [Ring1] [#Branch1],-2.761,CCOC(=O)c1ccc(O)cc1
62,[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],-6.885,c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67
63,[C] [C] [N] [C] [=C] [C] [Branch1] [=Branch1] [N] [Branch1] [C] [C] [C] [=C] [C] [Branch1] [C] [C] [=C] [Ring1] [#Branch2] [N] [C] [=Branch1] [C] [=O] [C] [=C] [C] [=C] [N] [=C] [Ring2] [Ring1] [Ring2] [Ring1] [=Branch1],-4.408,CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 
64,[C] [N] [Branch1] [C] [C] [C] [=Branch1] [C] [=O] [N] [C] [=C] [C] [=C] [Branch1] [C] [Cl] [C] [Branch1] [C] [Cl] [=C] [Ring1] [Branch2],-3.301,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
65,[C] [C] [C] [C] [C] [C] [Branch1] [C] [C] [C],-3.3080000000000003,CCCCCC(C)C
66,[C] [O] [C] [=C] [C] [=C] [Branch1] [C] [N] [N] [=C] [Branch1] [#C] [N] [=C] [Ring1] [#Branch1] [C] [Branch1] [Ring1] [O] [C] [=C] [Ring1] [=N] [O] [C] [N] [C] [C] [N] [Branch1] [Branch1] [C] [C] [Ring1] [=Branch1] [C] [=Branch1] [C] [=O] [O] [C] [C] [Branch1] [C] [C] [Branch1] [C] [C] [O],-3.958,COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O 
67,[C] [=C] [C] [C] [=Branch1] [C] [=O] [N] [C] [=Branch1] [C] [=O] [C] [Ring1] [#Branch1] [C] [=C] [Ring1] [O],-0.636,c1cC2C(=O)NC(=O)C2cc1
68,[C] [C] [C] [=O],-0.3939999999999999,CCC=O
69,[Cl] [C] [=C] [C] [=C] [Branch2] [Ring1] [=Branch2] [C] [N] [Branch1] [Branch2] [C] [C] [C] [C] [C] [Ring1] [Branch1] [C] [=Branch1] [C] [=O] [N] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [C] [=C] [Ring2] [Ring1] [=Branch1],-5.126,Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1
70,[C] [C] [C] [C] [C] [Branch1] [Ring1] [C] [C] [C] [=O],-2.232,CCCCC(CC)C=O
71,[O] [=C] [N] [C] [=Branch1] [C] [=O] [N] [C] [=Branch1] [C] [=O] [C] [Ring1] [Branch2] [Branch1] [Ring1] [C] [C] [C] [C] [C] [Branch1] [C] [C] [C],-2.312,O=C1NC(=O)NC(=O)C1(CC)CCC(C)C
72,[C] [C] [=Branch1] [C] [=O] [N] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1],-1.857,CC(=O)Nc1ccccc1
73,[C] [=N] [C] [=C] [C] [Branch1] [#Branch1] [C] [=Branch1] [C] [=O] [N] [N] [=C] [Ring1] [#Branch2],-0.7170000000000001,c1nccc(C(=O)NN)c1
74,[C] [C] [Branch1] [C] [C] [C] [C] [C] [C] [Branch1] [C] [C] [Branch1] [Ring2] [C] [Ring1] [=Branch1] [C] [Ring1] [=Branch2] [=O],-2.158,CC2(C)C1CCC(C)(C1)C2=O
75,[C] [O] [C] [=C] [N] [=C] [C] [=N] [C] [=N] [C] [Ring1] [=Branch1] [=N] [Ring1] [#Branch2],-1.589,COc2cnc1cncnc1n2
76,[C] [N] [C] [=Branch1] [C] [=O] [C] [=C] [Branch1] [C] [C] [O] [P] [=Branch1] [C] [=O] [Branch1] [Ring1] [O] [C] [O] [C],-0.949,CNC(=O)C=C(C)OP(=O)(OC)OC
77,[O] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [N] [Branch1] [Ring1] [C] [C] [C] [=Branch1] [C] [=O] [C] [=C] [C] [=C] [C] [=C] [Ring2] [Ring1] [C] [Ring1] [=Branch1],-3.784,O2c1ccccc1N(CC)C(=O)c3ccccc23 
78,[C] [=C] [C] [=C] [C] [=C] [Branch1] [Ring1] [O] [C] [C] [Branch1] [Branch2] [C] [C] [=C] [Branch1] [C] [C] [C] [=C] [Ring1] [=N] [O] [C] [Ring1] [P] [=O],-4.0760000000000005,c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O 
79,[C] [C] [C] [S] [C] [C] [C],-2.307,CCCSCCC
80,[C] [O] [N] [Branch1] [C] [C] [C] [=Branch1] [C] [=O] [N] [C] [=C] [C] [=C] [Branch1] [C] [Cl] [C] [=C] [Ring1] [#Branch1],-2.948,CON(C)C(=O)Nc1ccc(Cl)cc1
81,[C] [C] [O] [C] [C],-0.718,CCOCC
82,[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] [Branch1] [C] [O] [C] [Ring2] [Ring1] [Ring1] [O],-3.858,CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O 
83,[C] [C] [N] [C] [=N] [C] [Branch1] [C] [Cl] [=N] [C] [Branch1] [O] [N] [C] [Branch1] [C] [C] [Branch1] [C] [C] [C] [#N] [=N] [Ring1] [=N],-2.49,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1
84,[C] [C] [Branch1] [C] [C] [C] [C] [Branch1] [C] [C] [Branch1] [C] [C] [O],-1.6469999999999998,CC(C)CC(C)(C)O
85,[Cl] [C] [=C] [C] [=C] [C] [Branch1] [C] [Br] [=C] [Ring1] [#Branch1],-3.928,Clc1cccc(Br)c1
86,[C] [C] [C] [C] [C] [C] [Branch1] [C] [O] [C] [C],-2.033,CCCCCC(O)CC
87,[O] [=C] [N] [C] [=Branch1] [C] [=O] [N] [C] [=Branch1] [C] [=O] [C] [Ring1] [Branch2] [Branch1] [Ring1] [C] [C] [C] [C] [=C] [Branch1] [C] [C] [C],-2.126,O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C
88,[C] [C] [C] [Branch1] [C] [C] [C] [Branch1] [#Branch1] [C] [C] [Branch1] [C] [Br] [=C] [C] [=Branch1] [C] [=O] [N] [C] [=Branch1] [C] [=O] [N] [C] [Ring1] [N] [=O],-2.766,CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O 
89,[C] [O] [C] [=Branch1] [C] [=O] [C],-0.416,COC(=O)C
90,[C] [C] [Branch1] [C] [C] [C] [=C] [C] [=C] [Branch1] [C] [C] [C] [=C] [Ring1] [#Branch1] [O],-3.129,CC(C)c1ccc(C)cc1O
91,[C],-0.636,C
92,[N] [C] [=N] [C] [Branch1] [C] [O] [=N] [C] [N] [=C] [NH1] [C] [Ring1] [#Branch2] [=Ring1] [Branch1],-1.74,Nc1nc(O)nc2nc[nH]c12 
93,[F] [C] [=C] [C] [=C] [C] [Branch1] [C] [F] [=C] [Ring1] [#Branch1] [C] [=Branch1] [C] [=O] [N] [C] [=Branch1] [C] [=O] [N] [C] [=C] [C] [=C] [Branch1] [C] [Cl] [C] [=C] [Ring1] [#Branch1],-4.692,Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2
94,[C] [C] [C] [C] [C] [Branch1] [Branch1] [C] [C] [Ring1] [=Branch1] [C] [Branch1] [C] [C] [Branch1] [C] [C] [O] [Ring1] [#Branch2],-2.579,CC12CCC(CC1)C(C)(C)O2
95,[C] [C] [O],0.02,CCO
96,[C] [=C] [Branch2] [Ring1] [C] [N] [C] [=Branch1] [C] [=O] [O] [C] [Branch1] [C] [C] [C] [=Branch1] [C] [=O] [N] [C] [C] [C] [=C] [C] [=C] [Ring1] [P],-2.29,c1c(NC(=O)OC(C)C(=O)NCC)cccc1
97,[C] [C] [Branch1] [C] [C] [=C] [C] [C] [Branch2] [Ring1] [#Branch2] [C] [=Branch1] [C] [=O] [O] [C] [C] [=C] [C] [=C] [C] [Branch1] [#Branch2] [O] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1] [=C] [Ring1] [=N] [C] [Ring2] [Ring1] [Ring2] [Branch1] [C] [C] [C],-6.763,CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C 
98,[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] [=C] [Ring1] [=Branch1],-2.902,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12
99,[C] [N] [Branch1] [C] [C] [C] [=C] [C] [=C] [C] [=C] [Ring1] [=Branch1],-2.542,CN(C)c1ccccc1
100,[C] [O] [C] [=Branch1] [C] [=O] [C] [=C],-0.878,COC(=O)C=C
101,[C] [N] [Branch1] [C] [C] [C] [=Branch1] [C] [=O] [N] [C] [=C] [C] [=C] [Branch1] [=N] [O] [C] [=C] [C] [=C] [Branch1] [C] [Cl] [C] [=C] [Ring1] [#Branch1] [C] [=C] [Ring1] [=C],-4.477,CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2
102,[O] [=C] [N] [C] [=Branch1] [C] [=O] [N] [C] [=Branch1] [C] [=O] [C] [Ring1] [Branch2] [Branch1] [=Branch1] [C] [Branch1] [C] [C] [C] [C] [C] [=C] [Branch1] [C] [C] [C],-2.465,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C
103,[C] [C] [=C] [C] [=C] [Branch1] [C] [O] [C] [=C] [Ring1] [#Branch1] [C],-2.6210000000000004,Cc1ccc(O)cc1C
104,[Cl] [C] [=C] [C] [=C] [C] [=Branch1] [Ring2] [=N] [Ring1] [=Branch1] [C] [Branch1] [C] [Cl] [Branch1] [C] [Cl] [Cl],-3.833,Clc1cccc(n1)C(Cl)(Cl)Cl
105,[C] [C] [=Branch1] [C] [=O] [O] [C] [Branch2] [Ring1] [=C] [C] [C] [C] [C] [C] [C] [C] [=C] [C] [=Branch1] [C] [=O] [C] [C] [C] [Ring1] [#Branch1] [C] [Ring1] [O] [C] [C] [C] [Ring2] [Ring1] [C] [Ring1] [#C] [C] [C] [#C],-4.2410000000000005,CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C
106,[C] [N] [C] [=Branch1] [C] [=O] [O] [N] [=C] [Branch1] [Ring2] [C] [S] [C] [C] [Branch1] [C] [C] [Branch1] [C] [C] [C],-2.7,CNC(=O)ON=C(CSC)C(C)(C)C 
107,[C] [C] [C] [C] [C] [C] [C] [Branch1] [C] [C] [O],-2.033,CCCCCCC(C)O