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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC1COS(=O)(=O)C1=C | C=C1C(CN)COS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1CCOS1(=O)=O | 163.198 | 36.5562 | -0.565 | 4 | 1 | 19 | 69.39 |
CCC1=CC(Cl)=C(N1)C#N | CCc1cc(Cl)c(C#N)[nH]1 | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 154.6 | 39.8957 | 2.10218 | 1 | 1 | 17 | 39.58 |
CC12NC(CS1(=O)=O)C2O | CC12NC(CS1(=O)=O)C2O | true | CC1C2CC(C)(C)C1(C)C2 | O=S1(=O)CC2CC1N2 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 66.4 |
ClC1=C2C=CC=CN2N=C1 | Clc1cnn2ccccc12 | false | CC1CCC2CCCCC12 | c1ccn2nccc2c1 | 152.584 | 40.202 | 1.9877 | 2 | 0 | 15 | 17.3 |
CC1CC2=CSC(=O)N2N1 | CC1Cc2csc(=O)n2N1 | false | CC1CC2CCC(C)C2C1 | O=c1scc2n1NCC2 | 156.21 | 41.1057 | 0.3979 | 4 | 1 | 18 | 34.03 |
ClC1=CN=C2C(=O)CC2=C1 | O=C1Cc2cc(Cl)cnc21 | false | CC1CCC2C(C)CC2C1 | O=C1Cc2cccnc21 | 153.568 | 37.2815 | 1.4738 | 2 | 0 | 14 | 29.96 |
CC(C)NNS(=O)(=O)C=O | CC(C)NNS(=O)(=O)C=O | true | CCC(C)(C)CCC(C)C | 166.202 | 37.0777 | -0.991 | 4 | 2 | 20 | 75.27 | |
CS(=O)(=O)C=CNN=CN | CS(=O)(=O)C=CNN=CN | true | CCCCCCC(C)(C)C | 163.202 | 39.7989 | -1.0062 | 4 | 2 | 19 | 84.55 | |
C1COC(C1)C1=NN=NS1 | C1COC(c2nnns2)C1 | false | C1CCC(C2CCCC2)C1 | C1COC(c2nnns2)C1 | 157.198 | 35.631 | 0.7846 | 5 | 0 | 17 | 47.9 |
CS(=O)(=O)C1C=CCC=C1 | CS(=O)(=O)C1C=CCC=C1 | true | CC(C)(C)C1CCCCC1 | C1=CCC=CC1 | 158.222 | 41.5288 | 0.9157 | 2 | 0 | 20 | 34.14 |
CC(N)COC1=CC=CS1 | CC(N)COc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 157.238 | 43.4634 | 1.4741 | 3 | 1 | 21 | 35.25 |
NCC1=CC2=NSC=C2N1 | NCc1cc2nscc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2nscc2[nH]1 | 153.21 | 41.8621 | 1.0831 | 3 | 2 | 17 | 54.7 |
CNN=C1C=COC=C1Cl | CNN=c1ccocc1Cl | false | CCCC1CCCCC1C | N=c1ccocc1 | 158.588 | 38.3407 | 0.9681 | 3 | 1 | 17 | 37.53 |
CC1=CC(O)=C(N)C=C1Cl | Cc1cc(O)c(N)cc1Cl | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 157.6 | 42.2662 | 1.93622 | 2 | 2 | 18 | 46.25 |
OCC1=C(SC=N1)N1CC1 | OCc1ncsc1N1CC1 | false | CCC1CCCC1C1CC1 | c1ncc(N2CC2)s1 | 156.21 | 40.2498 | 0.4554 | 4 | 1 | 18 | 36.13 |
CCCC(=C)C1=NSN=N1 | C=C(CCC)c1nnsn1 | false | CCCC(C)C1CCCC1 | c1nnsn1 | 155.226 | 41.646 | 1.7464 | 4 | 0 | 19 | 38.67 |
CC#CC1=C(N=NS1)C#C | C#Cc1nnsc1C#CC | false | CCCC1CCCC1CC | c1csnn1 | 148.19 | 40.396 | 0.8908 | 3 | 0 | 14 | 25.78 |
NN1CCC2CC2NC1=S | NN1CCC2CC2NC1=S | true | CC1CCC2CC2CC1C | S=C1NCCC2CC2N1 | 157.242 | 43.1391 | -0.1712 | 2 | 2 | 21 | 41.29 |
CC(=CC=O)C1=NSN=C1 | CC(=CC=O)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
NCCC=CNS(N)(=O)=O | NCCC=CNS(N)(=O)=O | true | CCCCCCC(C)(C)C | 165.218 | 39.0543 | -1.358 | 3 | 3 | 21 | 98.21 | |
ClC1=CN2C=CN=CC2=C1 | Clc1cc2cnccn2c1 | false | CC1CC2CCCCC2C1 | c1cc2cnccn2c1 | 152.584 | 40.202 | 1.9877 | 2 | 0 | 15 | 17.3 |
CC1=NC=C(Cl)C2=C1NC2 | Cc1ncc(Cl)c2c1NC2 | false | CC1CCC(C)C2CCC12 | c1cc2c(cn1)NC2 | 154.6 | 41.3107 | 1.96892 | 2 | 1 | 17 | 24.92 |
NCS(=O)(=O)N1CC1CO | NCS(=O)(=O)N1CC1CO | true | CCC1CC1C(C)(C)CC | C1CN1 | 166.202 | 35.554 | -2.0911 | 4 | 2 | 20 | 83.4 |
NC(=S)N(O)C1C=CC=C1 | NC(=S)N(O)C1C=CC=C1 | true | CC(C)C(C)C1CCCC1 | C1=CCC=C1 | 156.21 | 42.4789 | 0.4158 | 2 | 2 | 18 | 49.49 |
NC1=C(Cl)C=CN=C1NO | Nc1c(Cl)ccnc1NO | false | CCC1CCCC(C)C1C | c1ccncc1 | 159.576 | 39.0686 | 1.1183 | 4 | 3 | 16 | 71.17 |
CC1=C2CC(=O)OC2=CS1 | Cc1scc2c1CC(=O)O2 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2cscc2O1 | 154.19 | 38.395 | 1.51802 | 3 | 0 | 16 | 26.3 |
O=COC1=CS(=O)(=O)CC1 | O=COC1=CS(=O)(=O)CC1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
COS(=O)(=O)C#CC1CO1 | COS(=O)(=O)C#CC1CO1 | true | CCC(C)(C)CCC1CC1 | C1CO1 | 162.166 | 33.4448 | -0.6777 | 4 | 0 | 16 | 55.9 |
O=C1CCC2NS(=O)(=O)C12 | O=C1CCC2NS(=O)(=O)C12 | true | CC1CCC2CC(C)(C)C12 | O=C1CCC2NS(=O)(=O)C12 | 161.182 | 33.8725 | -0.9805 | 3 | 1 | 17 | 63.24 |
CS(=O)(=O)NOC1CC1N | CS(=O)(=O)NOC1CC1N | true | CC1CC1CCC(C)(C)C | C1CC1 | 166.202 | 35.4449 | -1.4332 | 4 | 2 | 20 | 81.42 |
NC1=CSC(NCC#N)=N1 | N#CCNc1nc(N)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 154.198 | 40.6291 | 0.66078 | 5 | 2 | 16 | 74.73 |
CCC1=CC(=C)S(=O)(=O)N1 | C=C1C=C(CC)NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1C=CNS1(=O)=O | 159.21 | 39.5695 | 0.727 | 2 | 1 | 19 | 46.17 |
CCCCCC1=NSN=N1 | CCCCCc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 157.242 | 40.933 | 1.6658 | 4 | 0 | 21 | 38.67 |
CS(=O)(=O)CC1CC1C=C | C=CC1CC1CS(C)(=O)=O | false | CCC1CC1CC(C)(C)C | C1CC1 | 160.238 | 41.5048 | 0.8531 | 2 | 0 | 22 | 34.14 |
CC1=NC2=C(S1)C(=C)CN2 | C=C1CNc2nc(C)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1CNc2ncsc21 | 152.222 | 44.3747 | 1.89022 | 3 | 1 | 18 | 24.92 |
CN(C)NC(=S)NCCO | CN(C)NC(=S)NCCO | true | CCCCC(C)CC(C)C | 163.246 | 44.5092 | -1.0806 | 3 | 3 | 23 | 47.53 | |
O=C1C2CCS(=O)(=O)C1N2 | O=C1C2CCS(=O)(=O)C1N2 | true | CC1C2CCC(C)(C)C1C2 | O=C1C2CCS(=O)(=O)C1N2 | 161.182 | 34.1225 | -1.3281 | 4 | 1 | 17 | 63.24 |
CN(C)CCC1=CSC=N1 | CN(C)CCc1cscn1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 156.254 | 44.372 | 1.2472 | 3 | 0 | 22 | 16.13 |
CC12CN1S(=O)(=O)C1OC21 | CC12CN1S(=O)(=O)C1OC12 | false | CC1(C)C2CC2C2(C)CC12 | O=S1(=O)C2OC2C2CN21 | 161.182 | 32.6918 | -0.871 | 3 | 0 | 17 | 49.68 |
CC1=CN(C=O)C(C)=C1Cl | Cc1cn(C=O)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 157.6 | 41.0645 | 1.79664 | 2 | 0 | 18 | 22 |
OC1=COC(C2CC2)=C1Cl | Oc1coc(C2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | c1coc(C2CC2)c1 | 158.584 | 37.3578 | 2.516 | 2 | 1 | 17 | 33.37 |
CC1(C)CN=CN1C(N)=S | CC1(C)CN=CN1C(N)=S | true | CC(C)C1CCCC1(C)C | C1=NCCN1 | 157.242 | 46.0624 | 0.3525 | 2 | 1 | 21 | 41.62 |
CCC(=CC)C1=NN=NS1 | CC=C(CC)c1nnns1 | false | CCC(CC)C1CCCC1 | c1nnns1 | 155.226 | 41.646 | 1.7464 | 4 | 0 | 19 | 38.67 |
CN=C1NC(=O)N(S1)C=C | C=Cn1sc(=NC)[nH]c1=O | false | CCC1CC(C)C(CC)C1 | N=c1[nH]c(=O)[nH]s1 | 157.198 | 40.8037 | -0.1311 | 4 | 1 | 17 | 50.15 |
O=S1(=O)OC2=CC=CN=C12 | O=S1(=O)Oc2cccnc21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)Oc2cccnc21 | 157.15 | 32.0508 | 0.1627 | 4 | 0 | 13 | 56.26 |
C1CN1C=NC1=CC=NS1 | C(=Nc1ccns1)N1CC1 | false | C1CCC(CCC2CC2)C1 | C(=Nc1ccns1)N1CC1 | 153.21 | 41.839 | 1.1185 | 3 | 0 | 17 | 28.26 |
CCS(=O)(=O)C(OC)C=C | C=CC(OC)S(=O)(=O)CC | false | CCC(CC)C(C)(C)CC | 164.226 | 40.4548 | 0.5796 | 3 | 0 | 22 | 43.37 | |
CN=C1SNC=C1OC=C | C=COc1c[nH]sc1=NC | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 156.21 | 40.9817 | 1.129 | 3 | 1 | 18 | 37.38 |
CCON=C(N)S(C)(=O)=O | CCON=C(N)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 166.202 | 38.0922 | -0.7028 | 4 | 1 | 20 | 81.75 | |
CS(=O)(=O)C=NOCC#C | C#CCON=CS(C)(=O)=O | false | CCCCCCC(C)(C)C | 161.182 | 38.1208 | -0.3759 | 4 | 0 | 17 | 55.73 | |
CC1=NC(=CS1)C1CNC1 | Cc1nc(C2CNC2)cs1 | false | CC1CCC(C2CCC2)C1 | c1nc(C2CNC2)cs1 | 154.238 | 42.4617 | 1.13832 | 3 | 1 | 20 | 24.92 |
NC1=C(CC#C)SC(=O)S1 | C#CCc1sc(=O)sc1N | false | CCCC1CC(C)CC1C | O=c1sccs1 | 171.246 | 45.4154 | 0.9277 | 4 | 1 | 15 | 43.09 |
CC1=CC(Cl)=CN1OC=O | Cc1cc(Cl)cn1OC=O | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.572 | 36.823 | 1.03492 | 3 | 0 | 16 | 31.23 |
O=CC1=CC2=C(S1)C=CO2 | O=Cc1cc2occc2s1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2o1 | 152.174 | 39.4785 | 2.3068 | 3 | 0 | 14 | 30.21 |
O=S1(=O)COCC2OC2C1 | O=S1(=O)COCC2OC2C1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)COCC2OC2C1 | 164.182 | 33.2668 | -0.8437 | 4 | 0 | 18 | 55.9 |
CC(C)C1=C(O)SNC1=O | CC(C)c1c(O)s[nH]c1=O | false | CC(C)C1C(C)CCC1C | O=c1ccs[nH]1 | 159.21 | 40.6935 | 1.2654 | 3 | 2 | 19 | 53.09 |
CC=CCC1=NSC(=O)O1 | CC=CCc1nsc(=O)o1 | false | CCCCC1CCC(C)C1 | O=c1ocns1 | 157.194 | 39.168 | 1.2149 | 4 | 0 | 17 | 43.1 |
NC(=N)C(=C)S(=O)(=O)CO | C=C(C(=N)N)S(=O)(=O)CO | false | CCC(C)(C)C(C)C(C)C | 164.186 | 37.0597 | -1.19933 | 4 | 3 | 18 | 104.24 | |
OC1=CSC2=C1CC1NC21 | Oc1csc2c1CC1NC21 | false | CC1CCC2C1CC1CC12 | c1cc2c(s1)C1NC1C2 | 153.206 | 39.3525 | 1.0227 | 3 | 2 | 17 | 42.17 |
CNC(=S)NCC(N)CO | CNC(=S)NCC(N)CO | true | CCC(C)CCC(C)CC | 163.246 | 44.7216 | -1.6001 | 3 | 4 | 23 | 70.31 | |
NC1=C2OC=C(Cl)C2=NN1 | Nc1[nH]nc2c(Cl)coc12 | false | CC1CCC2C(C)CCC12 | c1cc2n[nH]cc2o1 | 157.56 | 37.7821 | 1.3915 | 3 | 2 | 14 | 67.84 |
CCC#CCC1=CC=NS1 | CCC#CCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 151.234 | 43.885 | 2.099 | 2 | 0 | 19 | 12.89 |
CC1C(C)(C)NCS1(=O)=O | CC1C(C)(C)NCS1(=O)=O | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)CCNC1 | 163.242 | 40.4635 | 0.129 | 3 | 1 | 23 | 46.17 |
CCS(=O)(=O)N(C=C)C=C | C=CN(C=C)S(=O)(=O)CC | false | CCC(CC)C(C)(C)CC | 161.226 | 41.6938 | 0.9251 | 2 | 0 | 21 | 37.38 | |
CC1=C2N=CSN2C(=O)N1 | Cc1[nH]c(=O)n2scnc12 | false | CC1CC(C)C2CCCC12 | O=c1[nH]cc2ncsn12 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
COCC1OC2=NSC=C12 | COCC1Oc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1CO2 | 157.194 | 37.359 | 1.223 | 4 | 0 | 17 | 31.35 |
C(CC1=CSN=C1)C1CC1 | c1nscc1CCC1CC1 | false | C1CCC(CCC2CC2)C1 | c1nscc1CCC1CC1 | 153.25 | 43.159 | 2.4857 | 2 | 0 | 21 | 12.89 |
CCC(N)CNC(=S)NC | CCC(N)CNC(=S)NC | true | CCC(C)CCC(C)CC | 161.274 | 47.9268 | -0.1824 | 2 | 3 | 25 | 50.08 | |
CN1C=CC2=C1OC(=O)S2 | Cn1ccc2sc(=O)oc21 | false | CC1CC2CCC(C)C2C1 | O=c1oc2[nH]ccc2s1 | 155.178 | 39.332 | 1.193 | 4 | 0 | 15 | 35.14 |
OC1COC2=C(C1)SC=N2 | OC1COc2ncsc2C1 | false | CC1CCC2CCCC2C1 | c1nc2c(s1)CCCO2 | 157.194 | 37.3198 | 0.4389 | 4 | 1 | 17 | 42.35 |
C=CS(=O)(=O)NN=CC#C | C#CC=NNS(=O)(=O)C=C | false | CCCCCC(C)(C)CC | 158.182 | 39.5775 | -0.3317 | 3 | 1 | 16 | 58.53 | |
CC(=O)C1=CSN=C1C=C | C=Cc1nscc1C(C)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
O=S1(=O)CCC=CC1C#N | N#CC1C=CCCS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CC=CCC1 | 157.194 | 36.9448 | 0.25328 | 3 | 0 | 17 | 57.93 |
NCC12OC1CNS2(=O)=O | NCC12OC1CNS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)NCC2OC21 | 164.186 | 33.5809 | -2.0268 | 4 | 2 | 18 | 84.72 |
CNC(C1CN1)S(C)(=O)=O | CNC(C1CN1)S(C)(=O)=O | true | CCC(C1CC1)C(C)(C)C | C1CN1 | 164.23 | 39.4822 | -1.4517 | 4 | 2 | 22 | 68.11 |
O=S(=O)(OCCC#C)C#C | C#CCCOS(=O)(=O)C#C | false | CCCCCC(C)(C)CC | 158.178 | 37.1548 | -0.0532 | 3 | 0 | 16 | 43.37 | |
CN1N=CC(=CO)S1(=O)=O | CN1N=CC(=CO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1C=NNS1(=O)=O | 162.17 | 35.8866 | -0.3532 | 4 | 1 | 16 | 69.97 |
O=S1(=O)NC2C3CC2C1N3 | O=S1(=O)NC2C3CC2C1N3 | true | CC1(C)CC2C3CC2C1C3 | O=S1(=O)NC2C3CC2C1N3 | 160.198 | 34.6622 | -1.3942 | 3 | 2 | 18 | 58.2 |
CC1=C(O)C=C(NC=O)S1 | Cc1sc(NC=O)cc1O | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 157.194 | 40.4075 | 1.33042 | 3 | 2 | 17 | 49.33 |
CC1=CC2=C(OC(N)=N2)S1 | Cc1cc2nc(N)oc2s1 | false | CC1CC2CC(C)CC2C1 | c1nc2ccsc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
C#CC=CCC1=NSN=C1 | C#CC=CCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 150.206 | 41.586 | 1.27 | 3 | 0 | 16 | 25.78 |
CC1CC1C1OCS1(=O)=O | CC1CC1C1OCS1(=O)=O | true | CC1CC1C1CCC1(C)C | O=S1(=O)COC1C1CC1 | 162.21 | 35.9308 | 0.371 | 3 | 0 | 20 | 43.37 |
C=COC1=CCS(=O)(=O)C1 | C=COC1=CCS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CC1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
CC1=C(NCC=C)SC=N1 | C=CCNc1scnc1C | false | CCCCC1CCCC1C | c1cscn1 | 154.238 | 45.5377 | 2.04942 | 3 | 1 | 20 | 24.92 |
S1C=CC=C1N1C=CC=N1 | c1csc(-n2cccn2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(-n2cccn2)c1 | 150.206 | 41.441 | 1.9338 | 3 | 0 | 16 | 17.82 |
CC(=C)CC1=CC(O)=CS1 | C=C(C)Cc1cc(O)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 154.234 | 44.5018 | 2.5723 | 2 | 1 | 20 | 20.23 |
CC1(NC(=S)NC=C1)C=C | C=CC1(C)C=CNC(=S)N1 | false | CCC1(C)CCCC(C)C1 | S=C1NC=CCN1 | 154.238 | 46.6114 | 0.9225 | 1 | 2 | 20 | 24.06 |
CC1OC2CCC1S2(=O)=O | CC1OC2CCC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | O=S1(=O)C2CCC1OC2 | 162.21 | 36.2768 | 0.3084 | 3 | 0 | 20 | 43.37 |
CS(=O)(=O)C=COCC=O | CS(=O)(=O)C=COCC=O | true | CCCCCCC(C)(C)C | 164.182 | 35.9998 | -0.2823 | 4 | 0 | 18 | 60.44 | |
C=CC1=NOC(S1)=NN=C | C=Cc1noc(=NN=C)s1 | false | CCCC1CCC(CC)C1 | N=c1oncs1 | 155.182 | 39.583 | 0.8954 | 5 | 0 | 15 | 50.75 |
C=CCN1CC2=CSN=C12 | C=CCN1Cc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1CN2 | 152.222 | 43.361 | 1.6491 | 3 | 0 | 18 | 16.13 |
CCC1=C(COC)SN=C1 | CCc1cnsc1COC | false | CCCC1CCCC1CC | c1cnsc1 | 157.238 | 42.205 | 1.8519 | 3 | 0 | 21 | 22.12 |
CCC1=C(Cl)C=NC(=N)O1 | CCc1oc(=N)ncc1Cl | false | CCC1CC(C)CCC1C | N=c1nccco1 | 158.588 | 36.7457 | 1.36987 | 3 | 1 | 17 | 49.88 |
CNN1C=CS(=O)(=O)C1=N | CNN1C=CS(=O)(=O)C1=N | true | CCC1CCC(C)(C)C1C | N=C1NC=CS1(=O)=O | 161.186 | 36.6852 | -0.74283 | 4 | 2 | 17 | 73.26 |
CN(C)C1=NSC(N)=C1C | Cc1c(N(C)C)nsc1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 157.242 | 45.5904 | 1.09972 | 4 | 1 | 21 | 42.15 |
CC=CCNC1=CSC=N1 | CC=CCNc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 154.238 | 45.4177 | 2.1311 | 3 | 1 | 20 | 24.92 |
NN=CNS(=O)(=O)CC=C | C=CCS(=O)(=O)NC=NN | false | CCCCC(C)(C)CCC | 163.202 | 39.7989 | -1.0062 | 4 | 2 | 19 | 84.55 | |
NC1=C(Cl)C=C2N1CC2=O | Nc1c(Cl)cc2n1CC2=O | false | CC1CC2C(C)CC2C1C | O=C1Cn2cccc21 | 156.572 | 38.1849 | 0.92 | 3 | 1 | 15 | 48.02 |
NCC(=C)CC1=CC=CS1 | C=C(CN)Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 153.25 | 46.2174 | 1.8055 | 2 | 1 | 21 | 26.02 |
CC12CC(C1=O)S(=O)(=O)N2 | CC12CC(C1=O)S(=O)(=O)N2 | true | CC1C2CC1(C)CC2(C)C | O=C1C2CC1S(=O)(=O)N2 | 161.182 | 33.8725 | -0.9805 | 3 | 1 | 17 | 63.24 |
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