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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1N2C=NSC2=CC1=O | Cn1c(=O)cc2sncn21 | false | CC1CC2CCCC2C1C | O=c1cc2sncn2[nH]1 | 155.182 | 38.31 | 0.0945 | 5 | 0 | 15 | 39.3 |
NC1=CC2=NCC(=C)N2S1 | C=C1CN=C2C=C(N)SN12 | false | CC1CC2CCC(C)C2C1 | C=C1CN=C2C=CSN12 | 153.21 | 43.1424 | 0.6761 | 4 | 1 | 17 | 41.62 |
CNC1=NSC(=N1)[N+]([O-])=O | CNc1nsc([N+](=O)[O-])n1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 160.158 | 36.1101 | 0.488 | 6 | 1 | 14 | 80.95 |
CC(N)C1NC(=S)NC1C | CC(N)C1NC(=S)NC1C | true | CC1CC(C)C(C(C)C)C1 | S=C1NCCN1 | 159.258 | 45.7688 | -0.4316 | 2 | 3 | 23 | 50.08 |
CCC(NS(N)(=O)=O)=NC | CCC(=NC)NS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 165.218 | 39.8929 | -0.7822 | 3 | 2 | 21 | 84.55 | |
O=CC1=C2CC(=O)C2=CS1 | O=Cc1scc2c1CC2=O | false | CCC1CCC2C(C)CC12 | O=C1Cc2cscc21 | 152.174 | 37.741 | 1.2994 | 3 | 0 | 14 | 34.14 |
NCC1=CSC2=C1ON=C2 | NCc1csc2cnoc12 | false | CCC1CCC2CCCC12 | c1cc2oncc2s1 | 154.194 | 39.7774 | 1.348 | 4 | 1 | 16 | 52.05 |
CCOC1=C(SC=C1)C=O | CCOc1ccsc1C=O | false | CCCC1CCCC1CC | c1ccsc1 | 156.206 | 40.8755 | 1.9593 | 3 | 0 | 18 | 26.3 |
CS(=O)(=O)CC1=NOC=C1 | CS(=O)(=O)Cc1ccon1 | false | CC(C)(C)CC1CCCC1 | c1cnoc1 | 161.182 | 35.0508 | 0.2192 | 4 | 0 | 17 | 60.17 |
O=CC1CCC2=C1SN=C2 | O=CC1CCc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CCC2 | 153.206 | 39.24 | 1.3718 | 3 | 0 | 17 | 29.96 |
CC(C)=CC1=NNC(=O)S1 | CC(C)=Cc1n[nH]c(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ncs1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
CC1=NSC(CC#N)=C1N | Cc1nsc(CC#N)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 153.21 | 40.5804 | 1.0998 | 4 | 1 | 17 | 62.7 |
NC1=CNC2=CSC(N)=C12 | Nc1c[nH]c2csc(N)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cscc2[nH]1 | 153.21 | 45.0005 | 1.3938 | 3 | 3 | 17 | 67.83 |
CC(=C)C1=NSC(=N1)C#C | C#Cc1nc(C(=C)C)ns1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 150.206 | 42.552 | 1.5525 | 3 | 0 | 16 | 25.78 |
CNC(=O)NC(=S)NC=C | C=CNC(=S)NC(=O)NC | false | CCCC(C)CC(C)CC | 159.214 | 43.5221 | -0.0666 | 2 | 3 | 19 | 53.16 | |
CS(=O)(=O)C1OC1CC#C | C#CCC1OC1S(C)(=O)=O | false | CCCC1CC1C(C)(C)C | C1CO1 | 160.194 | 36.9548 | -0.2208 | 3 | 0 | 18 | 46.67 |
C1OC2OC1C1=C2SN=C1 | c1nsc2c1C1COC2O1 | false | C1CC2C3CCC(C3)C2C1 | c1nsc2c1C1COC2O1 | 155.178 | 34.633 | 1.2432 | 4 | 0 | 15 | 31.35 |
COC1=CS(=O)(=O)C(C)=N1 | COC1=CS(=O)(=O)C(C)=N1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CN=C1 | 161.182 | 37.1208 | 0.2785 | 4 | 0 | 17 | 55.73 |
CCC(N)C(=C)NC(N)=S | C=C(NC(N)=S)C(N)CC | false | CCC(C)C(C)CC(C)C | 159.258 | 47.3275 | 0.0706 | 2 | 3 | 23 | 64.07 | |
CCCNCS(=O)(=O)NC | CCCNCS(=O)(=O)NC | true | CCCCCC(C)(C)CC | 166.246 | 41.1402 | -0.5073 | 3 | 2 | 24 | 58.2 | |
O=C1CCN2CC2S1(=O)=O | O=C1CCN2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=C1CCN2CC2S1(=O)=O | 161.182 | 33.9048 | -1.0268 | 4 | 0 | 17 | 54.22 |
ClC1=CC=C2COCC2=C1 | Clc1ccc2c(c1)COC2 | false | CC1CCC2CCCC2C1 | c1ccc2c(c1)COC2 | 154.596 | 39.945 | 2.3702 | 1 | 0 | 17 | 9.23 |
CC1OC2CS(=O)(=O)OC12 | CC1OC2CS(=O)(=O)OC12 | true | CC1CC2CC(C)(C)CC12 | O=S1(=O)CC2OCC2O1 | 164.182 | 32.9948 | -0.4977 | 4 | 0 | 18 | 52.6 |
CC=CC1=C(Cl)C=C(N)N1 | CC=Cc1[nH]c(N)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 156.616 | 44.9231 | 2.2834 | 1 | 2 | 19 | 41.81 |
S=C1NCC2CC2C=NN1 | S=C1NCC2CC2C=NN1 | true | CC1CCCC2CC2CC1 | S=C1NCC2CC2C=NN1 | 155.226 | 43.8254 | 0.086 | 2 | 2 | 19 | 36.42 |
CC1=NC(=O)CNC(=S)N1 | CC1=NC(=O)CNC(=S)N1 | true | CC1CCC(C)CC(C)C1 | O=C1CNC(=S)NC=N1 | 157.198 | 41.8524 | -0.5909 | 2 | 2 | 17 | 53.49 |
CN1C=C(Cl)C(N)=C1C#N | Cn1cc(Cl)c(N)c1C#N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 155.588 | 39.5504 | 1.13238 | 3 | 1 | 16 | 54.74 |
CC(=O)N1C=C(Cl)C=C1O | CC(=O)n1cc(Cl)cc1O | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 159.572 | 37.4073 | 1.5072 | 3 | 1 | 16 | 42.23 |
CC1=C(O)C(=O)SN1C=C | C=Cn1sc(=O)c(O)c1C | false | CCC1CC(C)C(C)C1C | O=c1cc[nH]s1 | 157.194 | 41.3678 | 1.02432 | 4 | 1 | 17 | 42.23 |
CN1CC2=C(C1)SC(=O)N2 | CN1Cc2[nH]c(=O)sc2C1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2c(s1)CNC2 | 156.21 | 40.1107 | 0.3818 | 3 | 1 | 18 | 36.1 |
CC1=C(Cl)C(NC=O)=CN1 | Cc1[nH]cc(NC=O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 158.588 | 40.2264 | 1.54482 | 1 | 2 | 17 | 44.89 |
CC(=C)C1=CS(=O)(=O)N=C1 | C=C(C)C1=CS(=O)(=O)N=C1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 157.194 | 40.3088 | 0.8606 | 2 | 0 | 17 | 46.5 |
ONC(=S)N1CCC1C#C | C#CC1CCN1C(=S)NO | false | CCC(C)C1CCC1CC | C1CNC1 | 156.21 | 41.4642 | -0.0424 | 2 | 2 | 18 | 35.5 |
CC1=CCCONS1(=O)=O | CC1=CCCONS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CCCON1 | 163.198 | 36.3815 | 0.1449 | 3 | 1 | 19 | 55.4 |
CC1CS(=O)(=O)NC1C#N | CC1CS(=O)(=O)NC1C#N | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCCN1 | 160.198 | 35.4875 | -0.55232 | 3 | 1 | 18 | 69.96 |
CC1=CNS(=O)(=O)C1(C)N | CC1=CNS(=O)(=O)C1(C)N | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CC=CN1 | 162.214 | 38.4049 | -0.5019 | 3 | 2 | 20 | 72.19 |
CN1C=C2OC=C(Cl)C2=N1 | Cn1cc2occ(Cl)c2n1 | false | CC1CC2CCC(C)C2C1 | c1cc2n[nH]cc2o1 | 156.572 | 37.99 | 1.8197 | 3 | 0 | 15 | 30.96 |
NCCCC1=CSC(=O)N1 | NCCCc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 158.226 | 42.3151 | 0.3277 | 3 | 2 | 20 | 58.88 |
CCC1=C(OC)C(N)=NS1 | CCc1snc(N)c1OC | false | CCC1CCC(C)C1CC | c1cnsc1 | 158.226 | 42.4564 | 1.2963 | 4 | 1 | 20 | 48.14 |
NC1=C(Cl)C=C(N1)OC=C | C=COc1cc(Cl)c(N)[nH]1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 158.588 | 41.0401 | 1.7726 | 2 | 2 | 17 | 51.04 |
N=C1SN=CN1OCC#C | C#CCOn1cnsc1=N | false | CCCCC1CCCC1C | N=c1[nH]cns1 | 155.182 | 36.2387 | -0.51413 | 5 | 1 | 15 | 50.9 |
CN=CN1CC1S(O)(=O)=O | CN=CN1CC1S(=O)(=O)O | false | CCCC1CC1C(C)(C)C | C1CN1 | 164.186 | 36.4586 | -0.826 | 3 | 1 | 18 | 69.74 |
CC#CC1=C(C)SN=C1C | CC#Cc1c(C)nsc1C | false | CCCC1C(C)CCC1C | c1cnsc1 | 151.234 | 44.14 | 2.13134 | 2 | 0 | 19 | 12.89 |
NNC1=NC2=CSC=C2O1 | NNc1nc2cscc2o1 | false | CCC1CC2CCCC2C1 | c1nc2cscc2o1 | 155.182 | 39.6961 | 1.1749 | 5 | 2 | 15 | 64.08 |
O=S1(=O)CNCC2CC1N2 | O=S1(=O)CNCC2CC1N2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)CNCC2CC1N2 | 162.214 | 37.1182 | -1.3501 | 4 | 2 | 20 | 58.2 |
CC1CC=CS(=O)(=O)C1O | CC1CC=CS(=O)(=O)C1O | true | CC1CCCC(C)(C)C1C | O=S1(=O)C=CCCC1 | 162.21 | 37.8476 | 0.2731 | 3 | 1 | 20 | 54.37 |
C#CCC1=NSN=C1C#C | C#CCc1nsnc1C#C | false | CCCC1CCCC1CC | c1cnsn1 | 148.19 | 40.381 | 0.6951 | 3 | 0 | 14 | 25.78 |
C=CC1=CC2=C(N1)SN=N2 | C=Cc1cc2nnsc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2nnsc2[nH]1 | 151.194 | 41.8567 | 1.6624 | 3 | 1 | 15 | 41.57 |
CC12OC=CC1CS2(=O)=O | CC12OC=CC1CS2(=O)=O | true | CC1(C)CC2CCCC21C | O=S1(=O)CC2C=COC21 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
NN=C1OC(CC#C)=NS1 | C#CCc1nsc(=NN)o1 | false | CCCC1CCC(CC)C1 | N=c1ocns1 | 155.182 | 36.6674 | -0.3138 | 5 | 1 | 15 | 64.41 |
S=C1NCC2=C(CCO2)N1 | S=C1NCC2=C(CCO2)N1 | true | CC1CCC2CCCC2C1 | S=C1NCC2=C(CCO2)N1 | 156.21 | 41.3314 | 0.096 | 2 | 2 | 18 | 33.29 |
CNC1=CC=C2SC=CN12 | CNc1ccc2sccn12 | false | CCC1CCC2CCCC12 | c1cc2sccn2c1 | 152.222 | 44.8207 | 2.0425 | 3 | 1 | 18 | 16.44 |
OC12CN(C1)C1=C2N=NS1 | OC12CN(C1)c1snnc12 | false | CC12CC(C1)C1CCCC12 | C1C2CN1c1snnc12 | 155.182 | 36.0188 | -0.4407 | 5 | 1 | 15 | 49.25 |
CC(C)=NN1SC(=O)C=N1 | CC(C)=Nn1ncc(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1cn[nH]s1 | 157.198 | 40.555 | 0.5487 | 5 | 0 | 17 | 47.25 |
C=CN1C=CC(=C)S1(=O)=O | C=CN1C=CC(=C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1C=CNS1(=O)=O | 157.194 | 39.2358 | 0.8027 | 2 | 0 | 17 | 37.38 |
CC1(CCS(=O)(=O)N1)C=C | C=CC1(C)CCS(=O)(=O)N1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
CC(C#N)C(=C)S(C)(=O)=O | C=C(C(C)C#N)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 159.21 | 38.7608 | 0.70438 | 3 | 0 | 19 | 57.93 | |
CC1=CC2=C(SN=C2)C1N | CC1=Cc2cnsc2C1N | false | CC1CC2CCCC2C1C | C1=Cc2cnsc2C1 | 152.222 | 42.6934 | 1.5598 | 3 | 1 | 18 | 38.91 |
CC1=CC(=O)N(S1)N1CC1 | Cc1cc(=O)n(N2CC2)s1 | false | CC1CC(C)C(C2CC2)C1 | O=c1ccsn1N1CC1 | 156.21 | 41.267 | 0.16982 | 4 | 0 | 18 | 25.01 |
NC1CC(O)C2=C1C=CS2 | NC1CC(O)c2sccc21 | false | CC1CC(C)C2CCCC12 | c1cc2c(s1)CCC2 | 155.222 | 40.8242 | 1.185 | 3 | 2 | 19 | 46.25 |
CC1OC2=CSC=C2C1=O | CC1Oc2cscc2C1=O | false | CC1CC2CCCC2C1C | O=C1COc2cscc21 | 154.19 | 38.7395 | 1.7117 | 3 | 0 | 16 | 26.3 |
CC1NC(=O)C2=C1C=NS2 | CC1NC(=O)c2sncc21 | false | CC1CC(C)C2CCCC12 | O=C1NCc2cnsc21 | 154.194 | 37.9952 | 0.9475 | 3 | 1 | 16 | 41.99 |
CC#CC(C)NS(C)(=O)=O | CC#CC(C)NS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 161.226 | 40.8915 | -0.0526 | 2 | 1 | 21 | 46.17 | |
CCC1(C)COCS1(=O)=O | CCC1(C)COCS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCOC1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 43.37 |
NC1=C(CC=O)C(N)=CS1 | Nc1csc(N)c1CC=O | false | CCCC1C(C)CCC1C | c1ccsc1 | 156.21 | 42.9118 | 0.6539 | 4 | 2 | 18 | 69.11 |
C=CC1C2C=CS(=O)(=O)N12 | C=CC1C2C=CS(=O)(=O)N12 | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)C=CC2CN21 | 157.194 | 37.6718 | 0.0823 | 2 | 0 | 17 | 37.15 |
OCC12CN1C(=S)NN=C2 | OCC12C=NNC(=S)N1C2 | false | CCC12CCCC(C)C1C2 | S=C1NN=CC2CN12 | 157.198 | 40.7485 | -1.093 | 3 | 2 | 17 | 47.63 |
CC=C(C=O)N(C)C(N)=S | CC=C(C=O)N(C)C(N)=S | true | CCC(CC)C(C)C(C)C | 158.226 | 44.3694 | 0.2645 | 2 | 1 | 20 | 46.33 | |
CN(C)C(=S)N1CC(O)C1 | CN(C)C(=S)N1CC(O)C1 | true | CC1CC(C(C)C(C)C)C1 | C1CNC1 | 160.242 | 43.8648 | -0.4906 | 2 | 1 | 22 | 26.71 |
CC(C=C)N1CCNC1=S | C=CC(C)N1CCNC1=S | false | CCC(C)C1CCCC1C | S=C1NCCN1 | 156.254 | 46.9657 | 0.751 | 1 | 1 | 22 | 15.27 |
COC(C)(C)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)(C)OC | false | CCC(C)(C)C(C)(C)CC | 164.226 | 40.2048 | 0.9272 | 3 | 0 | 22 | 43.37 | |
CC(C)S(=O)(=O)C(C)CO | CC(C)S(=O)(=O)C(C)CO | true | CCC(C)C(C)(C)C(C)C | 166.242 | 40.6036 | 0.1904 | 3 | 1 | 24 | 54.37 | |
CN1C(=C)C2NC2S1(=O)=O | C=C1C2NC2S(=O)(=O)N1C | false | CC1C2CC2C(C)(C)C1C | C=C1NS(=O)(=O)C2NC12 | 160.198 | 36.5345 | -0.9268 | 3 | 1 | 18 | 59.32 |
C=CC1=C2N=CSC2=CO1 | C=Cc1occ2scnc12 | false | CCC1CCC2CCCC12 | c1nc2cocc2s1 | 151.19 | 41.977 | 2.5323 | 3 | 0 | 15 | 26.03 |
NC1=NN=C(S1)C1CCO1 | Nc1nnc(C2CCO2)s1 | false | CC1CCC(C2CCC2)C1 | c1nnc(C2CCO2)s1 | 157.198 | 37.6314 | 0.5817 | 5 | 1 | 17 | 61.03 |
CC1COC2=C1C=C(O)S2 | CC1COc2sc(O)cc21 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)OCC2 | 156.206 | 39.8938 | 1.9496 | 3 | 1 | 18 | 29.46 |
CC1=CC(NC(=S)N1)C#N | CC1=CC(C#N)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | S=C1NC=CCN1 | 153.21 | 42.0274 | 0.26008 | 2 | 2 | 17 | 47.85 |
O=S1(=O)N=CC2=CC=NN12 | O=S1(=O)N=Cc2ccnn21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)N=Cc2ccnn21 | 157.154 | 34.1388 | -0.5915 | 4 | 0 | 13 | 64.32 |
CC1(N)CS(=O)(=O)NC1=O | CC1(N)CS(=O)(=O)NC1=O | true | CC1CC(C)(C)CC1(C)C | O=C1CCS(=O)(=O)N1 | 164.186 | 34.5219 | -1.8366 | 4 | 2 | 18 | 89.26 |
ClC1=CN(C=C)C(=N)N=C1 | C=Cn1cc(Cl)cnc1=N | false | CCC1CC(C)CCC1C | N=c1nccc[nH]1 | 155.588 | 39.4787 | 1.11647 | 3 | 1 | 16 | 41.67 |
CN=C(N)S(=O)(=O)C1CN1 | CN=C(N)S(=O)(=O)C1CN1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 163.202 | 38.2569 | -1.725 | 4 | 2 | 19 | 94.46 |
OCC=CC1=C(Cl)C=CN1 | OCC=Cc1[nH]ccc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 157.6 | 41.9225 | 1.6736 | 1 | 2 | 18 | 36.02 |
O=CCNNC1=NSC=C1 | O=CCNNc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.198 | 39.8034 | 0.2585 | 5 | 2 | 17 | 54.02 |
CC1=NSC=C1COC=C | C=COCc1csnc1C | false | CCCCC1CCCC1C | c1cnsc1 | 155.222 | 41.837 | 2.11162 | 3 | 0 | 19 | 22.12 |
CCS(=O)(=O)C=CC=NO | CCS(=O)(=O)C=CC=NO | true | CCCCCC(C)(C)CC | 163.198 | 38.8793 | 0.3948 | 4 | 1 | 19 | 66.73 | |
CN=CN=C1NC=C(C)S1 | CN=CN=c1[nH]cc(C)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 155.226 | 43.3857 | 0.94342 | 2 | 1 | 19 | 40.51 |
CC(C)C1=NN=NC=C1Cl | CC(C)c1nnncc1Cl | false | CC(C)C1CCCCC1C | c1cnnnc1 | 157.604 | 38.926 | 1.6484 | 3 | 0 | 18 | 38.67 |
OC1C2CC2C2=CSN=C12 | OC1c2nscc2C2CC12 | false | CC1C2CCCC2C2CC12 | c1snc2c1C1CC1C2 | 153.206 | 37.9218 | 1.2936 | 3 | 1 | 17 | 33.12 |
OCCC1=C(C=C)N=CS1 | C=Cc1ncsc1CCO | false | CCCC1CCCC1CC | c1cscn1 | 155.222 | 42.9948 | 1.3209 | 3 | 1 | 19 | 33.12 |
O=CN1C2CCC1S2(=O)=O | O=CN1C2CCC1S2(=O)=O | true | CCC1C2CCC1C2(C)C | O=S1(=O)C2CCC1N2 | 161.182 | 33.6328 | -0.6808 | 3 | 0 | 17 | 54.45 |
OC(=O)CN1C=CC(Cl)=C1 | O=C(O)Cn1ccc(Cl)c1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 159.572 | 37.0778 | 1.2261 | 2 | 1 | 16 | 42.23 |
CC#CC(NC(N)=S)=NO | CC#CC(=NO)NC(N)=S | false | CCCC(CC)CC(C)C | 157.198 | 42.5926 | -0.3694 | 3 | 3 | 17 | 70.64 | |
CC1=NSC(C=C)=C1CO | C=Cc1snc(C)c1CO | false | CCC1CCC(C)C1CC | c1cnsc1 | 155.222 | 42.8648 | 1.58682 | 3 | 1 | 19 | 33.12 |
O=CC1=NC2=C(S1)C=CC2 | O=Cc1nc2c(s1)C=CC2 | false | CCC1CC2CCCC2C1 | C1=Cc2scnc2C1 | 151.19 | 40.2395 | 1.5249 | 3 | 0 | 15 | 29.96 |
NC(=O)C1=CC=NC=C1Cl | NC(=O)c1ccncc1Cl | false | CC(C)C1CCCCC1C | c1ccncc1 | 156.572 | 37.7649 | 0.8339 | 2 | 1 | 15 | 55.98 |
CCC1=C(Cl)C(CO)=CS1 | CCc1scc(CO)c1Cl | false | CCC1CCC(CC)C1C | c1ccsc1 | 176.668 | 44.6298 | 2.4562 | 2 | 1 | 19 | 20.23 |
CCCC1=NC(NS1)=NO | CCCc1nc(=NO)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1ncs[nH]1 | 159.214 | 37.8092 | 0.7136 | 4 | 2 | 19 | 61.27 |
C(C1CCN1)C1=NC=CS1 | c1csc(CC2CCN2)n1 | false | C1CCC(CC2CCC2)C1 | c1csc(CC2CCN2)n1 | 154.238 | 42.2257 | 1.0475 | 3 | 1 | 20 | 24.92 |
C=CN=CNC(=S)NC=O | C=CN=CNC(=S)NC=O | true | CCCCCC(C)CCC | 157.198 | 43.6224 | -0.2213 | 3 | 2 | 17 | 53.49 | |
O=CC1=CCC2=C1SN=N2 | O=CC1=CCc2nnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2snnc2C1 | 152.178 | 37.654 | 0.6765 | 4 | 0 | 14 | 42.85 |
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