smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C(C)=O)C1=NN=CS1 | CC(=O)N(C)c1nncs1 | false | CC(C)C(C)C1CCCC1 | c1nncs1 | 157.198 | 38.993 | 0.5208 | 4 | 0 | 17 | 46.09 |
CCN(NC)C(=S)NC=C | C=CNC(=S)N(CC)NC | false | CCCC(C)C(CC)CC | 159.258 | 47.3704 | 0.4607 | 2 | 2 | 23 | 27.3 | |
COC1=NC(N)=C(CN)S1 | COc1nc(N)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.214 | 40.9698 | 0.1926 | 5 | 2 | 19 | 74.16 |
OCC(=C)C1=NOC=C1Cl | C=C(CO)c1nocc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 159.572 | 37.6328 | 1.3335 | 3 | 1 | 16 | 46.26 |
N=C1CCNCS(=O)(=O)N1 | N=C1CCNCS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | N=C1CCNCS(=O)(=O)N1 | 163.202 | 37.2689 | -1.16613 | 4 | 3 | 19 | 82.05 |
CCCC1=C(NC)SN=N1 | CCCc1nnsc1NC | false | CCCC1CCCC1CC | c1csnn1 | 157.242 | 43.4507 | 1.5323 | 4 | 1 | 21 | 37.81 |
CC=CC#CC1=NC=NS1 | CC=CC#Cc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 150.206 | 41.601 | 1.4657 | 3 | 0 | 16 | 25.78 |
C1OC2=NSC=C2C2NC12 | c1snc2c1C1NC1CO2 | false | C1CC2CCC3CC3C2C1 | c1snc2c1C1NC1CO2 | 154.194 | 37.2737 | 0.5484 | 4 | 1 | 16 | 44.06 |
CC(=O)C1CNC(=S)NN1 | CC(=O)C1CNC(=S)NN1 | true | CC1CCC(C(C)C)CC1 | S=C1NCCNN1 | 159.214 | 41.3411 | -1.0737 | 3 | 3 | 19 | 53.16 |
NS(=O)(=O)C1=CC(O)C=C1 | NS(=O)(=O)C1=CC(O)C=C1 | true | CC1CCC(C(C)(C)C)C1 | C1=CCC=C1 | 161.182 | 36.337 | -0.9105 | 3 | 2 | 17 | 80.39 |
C=CN(C=N)C1=CSC=C1 | C=CN(C=N)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 152.222 | 45.7787 | 2.30507 | 2 | 1 | 18 | 27.09 |
CCNC1=CN(C)C(=N)S1 | CCNc1cn(C)c(=N)s1 | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 157.242 | 43.3084 | 0.99787 | 4 | 2 | 21 | 40.81 |
CCNCC1=C(N)C=NS1 | CCNCc1sncc1N | false | CCCCC1CCCC1C | c1cnsc1 | 157.242 | 43.9071 | 0.8348 | 4 | 2 | 21 | 50.94 |
OC1=C2CC(=O)NC2=CS1 | O=C1Cc2c(csc2O)N1 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2cscc2N1 | 155.178 | 38.3175 | 0.9483 | 3 | 2 | 15 | 49.33 |
OC1=C2CCCN2SC1=O | O=c1sn2c(c1O)CCC2 | false | CC1CC2CCCC2C1C | O=c1cc2n(s1)CCC2 | 157.194 | 38.5648 | 0.5616 | 4 | 1 | 17 | 42.23 |
COC1=C(C=O)C(C)=NS1 | COc1snc(C)c1C=O | false | CCC1CCC(C)C1CC | c1cnsc1 | 157.194 | 38.7905 | 1.27262 | 4 | 0 | 17 | 39.19 |
ClC1=CN=C2ON=NC2=C1 | Clc1cnc2onnc2c1 | false | CC1CCC2CCCC2C1 | c1cnc2onnc2c1 | 155.544 | 34.609 | 1.2712 | 4 | 0 | 12 | 51.81 |
CNCC1=C(OC)C=CS1 | CNCc1sccc1OC | false | CCCC1CCCC1CC | c1ccsc1 | 157.238 | 43.6347 | 1.4761 | 3 | 1 | 21 | 21.26 |
N=C1CC2C(CS2(=O)=O)N1 | N=C1CC2C(CS2(=O)=O)N1 | true | CC1CC2CC(C)(C)C2C1 | N=C1CC2C(CS2(=O)=O)N1 | 160.198 | 36.8422 | -0.87743 | 3 | 2 | 18 | 70.02 |
CC(CO)NC1=NSN=C1 | CC(CO)Nc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 159.214 | 40.0795 | 0.3308 | 5 | 2 | 19 | 58.04 |
CCOCC1=C(N)N=CS1 | CCOCc1scnc1N | false | CCCCC1CCCC1C | c1cscn1 | 158.226 | 41.8564 | 1.2618 | 4 | 1 | 20 | 48.14 |
CC1=C(N)SC(NC=O)=C1 | Cc1cc(NC=O)sc1N | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 156.21 | 43.1551 | 1.20702 | 3 | 2 | 18 | 55.12 |
O=CCS(=O)(=O)CCC#C | C#CCCS(=O)(=O)CC=O | false | CCCCC(C)(C)CCC | 160.194 | 38.1678 | -0.3766 | 3 | 0 | 18 | 51.21 | |
OC1=CN=C(S1)C=CC#C | C#CC=Cc1ncc(O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 151.19 | 41.6458 | 1.4951 | 3 | 1 | 15 | 33.12 |
CN=C(C#N)N(C)C(N)=S | CN=C(C#N)N(C)C(N)=S | true | CCC(CC)C(C)C(C)C | 156.214 | 43.5204 | -0.28632 | 3 | 1 | 18 | 65.41 | |
CC1=CC2=C(S1)N(N)N=C2 | Cc1cc2cnn(N)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2cn[nH]c2s1 | 153.21 | 42.4974 | 1.12002 | 4 | 1 | 17 | 43.84 |
CS(=O)(=O)CC1(CC1)C=C | C=CC1(CS(C)(=O)=O)CC1 | false | CCC1(CC(C)(C)C)CC1 | C1CC1 | 160.238 | 41.5748 | 0.9972 | 2 | 0 | 22 | 34.14 |
ClC1=C2CCN=C2OC=C1 | ClC1=C2CCN=C2OC=C1 | true | CC1CCCC2CCCC12 | C1=COC2=NCCC2=C1 | 155.584 | 40.023 | 1.8254 | 2 | 0 | 16 | 21.59 |
CCN1CC(=C)N(N)C1=S | C=C1CN(CC)C(=S)N1N | false | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 157.242 | 45.0114 | 0.2962 | 2 | 1 | 21 | 32.5 |
CCCNC(=O)S(N)(=O)=O | CCCNC(=O)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 166.202 | 36.7969 | -0.6055 | 3 | 2 | 20 | 89.26 | |
O=C1ON=C(CCC#C)S1 | C#CCCc1noc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1oncs1 | 155.178 | 37.804 | 0.6621 | 4 | 0 | 15 | 43.1 |
CC12CC(C1)N(C2)C(N)=S | CC12CC(C1)N(C(N)=S)C2 | false | CC(C)C1CC2(C)CC1C2 | C1NC2CC1C2 | 156.254 | 44.6204 | 0.7143 | 1 | 1 | 22 | 29.26 |
CNC(=S)NC1(CC1)C#C | C#CC1(NC(=S)NC)CC1 | false | CCC(C)CC1(CC)CC1 | C1CC1 | 154.238 | 45.5914 | 0.2461 | 1 | 2 | 20 | 24.06 |
CC(C)C1=NOC(S1)=NN | CC(C)c1noc(=NN)s1 | false | CCC1CCC(C(C)C)C1 | N=c1oncs1 | 159.214 | 38.2194 | 0.6339 | 5 | 1 | 19 | 64.41 |
CNC1=CC(C#N)=C(O)S1 | CNc1cc(C#N)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.194 | 40.2455 | 1.36708 | 4 | 2 | 16 | 56.05 |
CC1C=CN2SC(=N)N=C12 | CC1C=Cn2sc(=N)nc21 | false | CC1CC2CCC(C)C2C1 | N=c1nc2n(s1)C=CC2 | 153.21 | 39.7037 | 1.01187 | 4 | 1 | 17 | 41.67 |
CC1C(C)N1S(=O)(=O)C#C | C#CS(=O)(=O)N1C(C)C1C | false | CCC(C)(C)C1C(C)C1C | C1CN1 | 159.21 | 38.5158 | -0.0005 | 2 | 0 | 19 | 37.15 |
CC1(N)C(N)C2=CSC=C12 | CC1(N)c2cscc2C1N | false | CC1C2CCCC2C1(C)C | c1scc2c1CC2 | 154.238 | 42.7868 | 0.9354 | 3 | 2 | 20 | 52.04 |
NN1C(=N)SC2=C1OC=C2 | N=c1sc2ccoc2n1N | false | CC1CC2CCCC2C1C | N=c1[nH]c2occc2s1 | 155.182 | 38.0861 | 0.48907 | 5 | 2 | 15 | 67.94 |
CCN(CCN)C(=S)NC | CCN(CCN)C(=S)NC | true | CCCC(CC)C(C)CC | 161.274 | 47.9591 | -0.2287 | 2 | 2 | 25 | 41.29 | |
CCC=CC1=C(C)C=NS1 | CCC=Cc1sncc1C | false | CCCCC1CCCC1C | c1cnsc1 | 153.25 | 46.176 | 2.87472 | 2 | 0 | 21 | 12.89 |
C=CC1(CNS1(=O)=O)C#N | C=CC1(C#N)CNS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCN1 | 158.182 | 35.4635 | -0.63222 | 3 | 1 | 16 | 69.96 |
NC1=NC(=N)C(Cl)=CC=C1 | N=c1nc(N)cccc1Cl | false | CC1CCCC(C)C(C)C1 | N=c1cccccn1 | 155.588 | 39.5141 | 0.79667 | 3 | 2 | 16 | 62.76 |
CCC1=C(C)NSC1=NN | CCc1c(C)[nH]sc1=NN | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 157.242 | 42.5351 | 0.72142 | 3 | 2 | 21 | 54.17 |
CC#CCC1=CSC=C1C | CC#CCc1cscc1C | false | CCCCC1CCCC1C | c1ccsc1 | 150.246 | 46.21 | 2.62232 | 1 | 0 | 20 | 0 |
CS(=O)(=O)C=CC(=C)C=C | C=CC(=C)C=CS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 158.222 | 43.3208 | 1.2869 | 2 | 0 | 20 | 34.14 | |
CC1=C(C=C)N=C(S1)C#N | C=Cc1nc(C#N)sc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 150.206 | 41.657 | 1.9662 | 3 | 0 | 16 | 36.68 |
CCCN1SC=C(O)C1=N | CCCn1scc(O)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 158.226 | 40.1195 | 1.14467 | 4 | 2 | 20 | 49.01 |
COC1=CN=CNC(=S)N1 | COC1=CN=CNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CN=CN1 | 157.198 | 42.4534 | -0.0623 | 3 | 2 | 17 | 45.65 |
CC(O)C1=NSC(CN)=C1 | CC(O)c1cc(CN)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 158.226 | 40.6392 | 0.6551 | 4 | 2 | 20 | 59.14 |
NCC1=C(CO)C=C(O)S1 | NCc1sc(O)cc1CO | false | CCC1CC(C)CC1CC | c1ccsc1 | 159.21 | 39.798 | 0.4047 | 4 | 3 | 19 | 66.48 |
C(CC1=CN=NS1)C1CC1 | c1nnsc1CCC1CC1 | false | C1CCC(CCC2CC2)C1 | c1nnsc1CCC1CC1 | 154.238 | 40.954 | 1.8807 | 3 | 0 | 20 | 25.78 |
C=CC#CC1=CSNC1=O | C=CC#Cc1cs[nH]c1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 151.19 | 42.0147 | 0.9739 | 2 | 1 | 15 | 32.86 |
CC(O)(C#N)C1=CSC=C1 | CC(O)(C#N)c1ccsc1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 153.206 | 39.5028 | 1.47918 | 3 | 1 | 17 | 44.02 |
C1OC2CC1C1=NSC=C21 | c1snc2c1C1CC2CO1 | false | C1CC2C3CCC(C3)C2C1 | c1snc2c1C1CC2CO1 | 153.206 | 38.165 | 1.7017 | 3 | 0 | 17 | 22.12 |
NCC1CCCN1C(N)=S | NCC1CCCN1C(N)=S | true | CCC1CCCC1C(C)C | C1CCNC1 | 159.258 | 45.5678 | -0.3469 | 2 | 2 | 23 | 55.28 |
CN(CC=C)C1=NSC=C1 | C=CCN(C)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 154.238 | 45.581 | 1.7653 | 3 | 0 | 20 | 16.13 |
CC(C)=CC1=CSN=C1C | CC(C)=Cc1csnc1C | false | CC(C)CC1CCCC1C | c1cnsc1 | 153.25 | 46.176 | 2.87472 | 2 | 0 | 21 | 12.89 |
CCOS(=O)(=O)C=C(C)N | CCOS(=O)(=O)C=C(C)N | true | CCCC(C)(C)CC(C)C | 165.214 | 38.4902 | 0.1727 | 4 | 1 | 21 | 69.39 | |
CNC(=S)NC(C)=COC | CNC(=S)NC(C)=COC | true | CCCC(C)CC(C)CC | 160.242 | 45.5594 | 0.588 | 2 | 2 | 22 | 33.29 | |
OC1C=CC(=C)NS1(=O)=O | C=C1C=CC(O)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)C1 | C=C1C=CCS(=O)(=O)N1 | 161.182 | 36.3423 | -0.6923 | 3 | 2 | 17 | 66.4 |
ClC1=CC=CN=C1NC=N | N=CNc1ncccc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 155.588 | 41.6534 | 1.75397 | 2 | 2 | 16 | 48.77 |
CC#CC(C)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)C#CC | false | CCCC(C)C(C)(C)CC | 156.206 | 40.6648 | 0.4037 | 2 | 0 | 18 | 34.14 | |
CC1ONS(=O)(=O)CC1=C | C=C1CS(=O)(=O)NOC1C | false | CC1CCC(C)(C)CC1C | C=C1CONS(=O)(=O)C1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
ClC1=C2CCN2C(=O)N=C1 | O=c1ncc(Cl)c2n1CC2 | false | CC1CCC(C)C2CCC12 | O=c1nccc2n1CC2 | 156.572 | 37.211 | 0.4528 | 3 | 0 | 15 | 34.89 |
C1CC(=CO1)C1=CSC=C1 | C1=C(c2ccsc2)CCO1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2ccsc2)CCO1 | 152.218 | 42.865 | 2.5093 | 2 | 0 | 18 | 9.23 |
CCC1=C(O)C(Cl)=C(C)O1 | CCc1oc(C)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 160.6 | 39.4978 | 2.50942 | 2 | 1 | 19 | 33.37 |
CNN(C=O)C(=S)N(C)C | CNN(C=O)C(=S)N(C)C | true | CCC(CC)C(C)C(C)C | 161.23 | 43.2477 | -0.5743 | 3 | 1 | 21 | 35.58 | |
COS(=O)(=O)C1(O)CC1C | COS(=O)(=O)C1(O)CC1C | true | CCC(C)(C)C1(C)CC1C | C1CC1 | 166.198 | 34.6596 | -0.309 | 4 | 1 | 20 | 63.6 |
OC1C=CS(=O)(=O)C11CO1 | O=S1(=O)C=CC(O)C12CO2 | false | CC1CCC(C)(C)C12CC2 | O=S1(=O)C=CCC12CO2 | 162.166 | 32.7496 | -0.9841 | 4 | 1 | 16 | 66.9 |
CC#CC1=CC(C)=C(C)S1 | CC#Cc1cc(C)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 150.246 | 46.345 | 2.73634 | 1 | 0 | 20 | 0 |
CC1C2C(C)ONC(=S)N12 | CC1ONC(=S)N2C(C)C12 | false | CC1CCC(C)C2C(C)C12 | S=C1NOCC2CN12 | 158.226 | 41.3697 | 0.2673 | 2 | 1 | 20 | 24.27 |
CC1=CSC2=C1C(=O)C=N2 | Cc1csc2c1C(=O)C=N2 | false | CC1CCC2CCC(C)C12 | O=C1C=Nc2sccc21 | 151.19 | 41.5385 | 1.95512 | 3 | 0 | 15 | 29.43 |
CC=C1CNC2=C1SN=C2 | CC=C1CNc2cnsc21 | false | CCC1CCC2CCCC12 | C=C1CNc2cnsc21 | 152.222 | 44.2547 | 1.9719 | 3 | 1 | 18 | 24.92 |
N=C1NC=CC(=O)S1(=O)=O | N=C1NC=CC(=O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | N=C1NC=CC(=O)S1(=O)=O | 160.154 | 33.9292 | -1.02053 | 4 | 2 | 14 | 87.09 |
OCC1CS(=O)(=O)OC=C1 | O=S1(=O)CC(CO)C=CO1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=CO1 | 164.182 | 34.5876 | -0.5314 | 4 | 1 | 18 | 63.6 |
OC1CN=C2SNC=C2C1 | OC1CN=C2SNC=C2C1 | true | CC1CCC2CCCC2C1 | C1=C2CCCN=C2SN1 | 156.21 | 41.7355 | 0.2848 | 4 | 2 | 18 | 44.62 |
CCCCC1=C(Cl)C=CO1 | CCCCc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 158.628 | 42.33 | 3.2756 | 1 | 0 | 21 | 13.14 |
CC#CC1=C(C)SC=C1N | CC#Cc1c(N)csc1C | false | CCCC1C(C)CCC1C | c1ccsc1 | 151.234 | 46.0204 | 2.01012 | 2 | 1 | 19 | 26.02 |
NC1C(=C)OC2=C1N=CS2 | C=C1Oc2scnc2C1N | false | CC1CC2CCCC2C1C | C=C1Cc2ncsc2O1 | 154.194 | 38.8104 | 1.049 | 4 | 1 | 16 | 48.14 |
CN1C(=O)CC(=C)NC1=S | C=C1CC(=O)N(C)C(=S)N1 | false | CC1CC(C)C(C)C(C)C1 | C=C1CC(=O)NC(=S)N1 | 156.21 | 42.2607 | 0.2367 | 2 | 1 | 18 | 32.34 |
CN=C1NNS(=O)(=O)C1C | CN=C1NNS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | N=C1CS(=O)(=O)NN1 | 163.202 | 38.0122 | -1.1592 | 3 | 2 | 19 | 70.56 |
CC1(C)CC1OS(N)(=O)=O | CC1(C)CC1OS(N)(=O)=O | true | CC(C)(C)CC1CC1(C)C | C1CC1 | 165.214 | 36.3782 | 0.005 | 3 | 1 | 21 | 69.39 |
CC1=CC2=C(S1)C(C)=CN2 | Cc1cc2[nH]cc(C)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2[nH]1 | 151.234 | 45.6497 | 2.84624 | 1 | 1 | 19 | 15.79 |
O=C1C2CN2C2=C1SC=N2 | O=C1c2scnc2N2CC12 | false | CC1C2CCCC2C2CC12 | O=C1c2scnc2N2CC12 | 152.178 | 37.5785 | 0.528 | 4 | 0 | 14 | 32.97 |
CC1C2NC(=O)S(=O)(=O)C12 | CC1C2NC(=O)S(=O)(=O)C12 | true | CC1C2CC(C)C(C)(C)C12 | O=C1NC2CC2S1(=O)=O | 161.182 | 34.1915 | -0.4887 | 3 | 1 | 17 | 63.24 |
CC12CNC1CCS2(=O)=O | CC12CNC1CCS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)CCC2NCC21 | 161.226 | 38.5995 | -0.4646 | 3 | 1 | 21 | 46.17 |
OCCC1=CSC(C=O)=C1 | O=Cc1cc(CCO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.206 | 40.4963 | 1.0954 | 3 | 1 | 18 | 37.3 |
C=COC1=C(SC=C1)C=C | C=COc1ccsc1C=C | false | CCCC1CCCC1CC | c1ccsc1 | 152.218 | 45.235 | 2.9134 | 2 | 0 | 18 | 9.23 |
N=CN1C2C=CC1S2(=O)=O | N=CN1C2C=CC1S2(=O)=O | true | CCC1C2CCC1C2(C)C | O=S1(=O)C2C=CC1N2 | 158.182 | 36.2585 | -0.45413 | 3 | 1 | 16 | 61.23 |
C=C1CS(=O)(=O)COCO1 | C=C1CS(=O)(=O)COCO1 | true | CC1CCCCC(C)(C)C1 | C=C1CS(=O)(=O)COCO1 | 164.182 | 34.8308 | -0.1233 | 4 | 0 | 18 | 52.6 |
CCNS(=O)(=O)C(N)C=C | C=CC(N)S(=O)(=O)NCC | false | CCCC(C)(C)C(C)CC | 164.23 | 40.7689 | -0.6035 | 3 | 2 | 22 | 72.19 | |
OC12CC1OC=CS2(=O)=O | O=S1(=O)C=COC2CC21O | false | CC1(C)CCCC2CC21C | O=S1(=O)C=COC2CC21 | 162.166 | 32.4996 | -0.6365 | 4 | 1 | 16 | 63.6 |
CN1NC2=C(SC=C2)C1=O | Cn1[nH]c2ccsc2c1=O | false | CC1CC2CCCC2C1C | O=c1[nH][nH]c2ccsc12 | 154.194 | 41.4167 | 0.9281 | 3 | 1 | 16 | 37.79 |
NNS(=O)(=O)N1CCC=C1 | NNS(=O)(=O)N1C=CCC1 | false | CCC(C)(C)C1CCCC1 | C1=CNCC1 | 163.202 | 36.7059 | -1.0861 | 3 | 2 | 19 | 75.43 |
NC(=S)N(CCO)N1CC1 | NC(=S)N(CCO)N1CC1 | true | CCCC(C(C)C)C1CC1 | C1CN1 | 161.23 | 42.1502 | -1.2451 | 3 | 2 | 21 | 52.5 |
CNC1=CSC(O)=C1CN | CNc1csc(O)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 158.226 | 43.4219 | 0.9541 | 4 | 3 | 20 | 58.28 |
CC1C2CC1(O)S(=O)(=O)O2 | CC1C2CC1(O)S(=O)(=O)O2 | true | CC1C2CC(C)(C)C1(C)C2 | O=S1(=O)OC2CC1C2 | 164.182 | 32.5236 | -0.5566 | 4 | 1 | 18 | 63.6 |
CC1=CC(C#N)=C(S1)C#C | C#Cc1sc(C)cc1C#N | false | CCC1CC(C)CC1CC | c1ccsc1 | 147.202 | 41.706 | 1.9095 | 2 | 0 | 15 | 23.79 |
O=CC1C=CC2=C1SN=C2 | O=CC1C=Cc2cnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2cnsc2C1 | 151.19 | 39.953 | 1.4524 | 3 | 0 | 15 | 29.96 |
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