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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C(CN)C(O)S1(=O)=O | CN1C(CN)C(O)S1(=O)=O | true | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCN1 | 166.202 | 35.532 | -2.0927 | 4 | 2 | 20 | 83.63 |
CC1=C(CO)SC(O)=C1N | Cc1c(CO)sc(O)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 159.21 | 41.056 | 0.83662 | 4 | 3 | 19 | 66.48 |
CC1NC1C1=CSC(N)=C1 | CC1NC1c1csc(N)c1 | false | CC1CCC(C2CC2C)C1 | c1cc(C2CN2)cs1 | 154.238 | 44.0701 | 1.3631 | 3 | 2 | 20 | 47.96 |
CC(=O)OC1=C(N)C=CS1 | CC(=O)Oc1sccc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 157.194 | 40.0404 | 1.2556 | 4 | 1 | 17 | 52.32 |
C=C(OC=O)C1=CSC=C1 | C=C(OC=O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 154.19 | 40.502 | 1.8918 | 3 | 0 | 16 | 26.3 |
C=C1CS(=O)(=O)OCC=C1 | C=C1C=CCOS(=O)(=O)C1 | false | CC1CCCCC(C)(C)C1 | C=C1C=CCOS(=O)(=O)C1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
NN=C1C=C(Cl)C=CC=N1 | NN=c1cc(Cl)cccn1 | false | CCC1CCCCC(C)C1 | N=c1cccccn1 | 155.588 | 38.9974 | 0.5094 | 3 | 1 | 16 | 51.27 |
COCC(=C)NS(N)(=O)=O | C=C(COC)NS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 166.202 | 37.2589 | -1.0604 | 3 | 2 | 20 | 81.42 | |
CC1CC(N)CN1C(N)=S | CC1CC(N)CN1C(N)=S | true | CC1CC(C)C(C(C)C)C1 | C1CCNC1 | 159.258 | 45.5458 | -0.3485 | 2 | 2 | 23 | 55.28 |
COC1=CN=C(CC=C)S1 | C=CCc1ncc(OC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.222 | 42.567 | 1.8802 | 3 | 0 | 19 | 22.12 |
CS(=O)(=O)N1CC=CCO1 | CS(=O)(=O)N1CC=CCO1 | true | CC(C)(C)C1CCCCC1 | C1=CCONC1 | 163.198 | 36.6418 | -0.2506 | 3 | 0 | 19 | 46.61 |
CC1C2C1(O)CNS2(=O)=O | CC1C2C1(O)CNS2(=O)=O | true | CC1C2C(C)(C)CCC12C | O=S1(=O)NCC2CC21 | 163.198 | 34.8243 | -1.3312 | 3 | 2 | 19 | 66.4 |
OCC1=CC(=C)S(=O)(=O)N1 | C=C1C=C(CO)NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1C=CNS1(=O)=O | 161.182 | 36.3643 | -0.6907 | 3 | 2 | 17 | 66.4 |
NC1(CC1)S(=O)(=O)OC=C | C=COS(=O)(=O)C1(N)CC1 | false | CCCC(C)(C)C1(C)CC1 | C1CC1 | 163.198 | 36.3542 | -0.0749 | 4 | 1 | 19 | 69.39 |
CC(C#N)C1=CNSC1=N | CC(C#N)c1c[nH]sc1=N | false | CCC(C)C1CCCC1C | N=c1cc[nH]s1 | 153.21 | 38.5524 | 1.18275 | 3 | 2 | 17 | 63.43 |
CC1CC1(C#C)S(O)(=O)=O | C#CC1(S(=O)(=O)O)CC1C | false | CCC1(C(C)(C)C)CC1C | C1CC1 | 160.194 | 36.8936 | 0.286 | 2 | 1 | 18 | 54.37 |
O=C1CNC2=C(C1)N=NS2 | O=C1CNc2snnc2C1 | false | CC1CCC2CCCC2C1 | O=C1CNc2snnc2C1 | 155.182 | 37.1097 | 0.0752 | 5 | 1 | 15 | 54.88 |
OC1=C(C=CS1)C(=C)C#N | C=C(C#N)c1ccsc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 151.19 | 40.6308 | 1.99048 | 3 | 1 | 15 | 44.02 |
CN(C)CC1=CC(=O)SN1 | CN(C)Cc1cc(=O)s[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1cc[nH]s1 | 158.226 | 42.3307 | 0.498 | 3 | 1 | 20 | 36.1 |
CC1=C(CN)C(Cl)=C(O)S1 | Cc1sc(O)c(Cl)c1CN | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 177.656 | 43.6222 | 1.87422 | 3 | 2 | 18 | 46.25 |
O1C=CC=C1C1=NSN=C1 | c1coc(-c2cnsn2)c1 | false | C1CCC(C2CCCC2)C1 | c1coc(-c2cnsn2)c1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
C=C(C1CN1)C1=NSC=N1 | C=C(c1ncsn1)C1CN1 | false | CC(C1CCCC1)C1CC1 | C=C(c1ncsn1)C1CN1 | 153.21 | 40.7337 | 0.5231 | 4 | 1 | 17 | 47.72 |
CC1NCCS(=O)(=O)C=C1 | CC1C=CS(=O)(=O)CCN1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCNCC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
C#CCCCC1=CSN=C1 | C#CCCCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 151.234 | 43.885 | 2.099 | 2 | 0 | 19 | 12.89 |
CCC(=O)C1=CNC(=O)S1 | CCC(=O)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 39.5612 | 1.0291 | 3 | 1 | 17 | 49.93 |
C=NN1C=CC2=C1SN=C2 | C=Nn1ccc2cnsc21 | false | CCC1CCC2CCCC12 | c1cc2cnsc2[nH]1 | 151.194 | 42.557 | 1.5615 | 4 | 0 | 15 | 30.18 |
C=C1CC2CN2NS1(=O)=O | C=C1CC2CN2NS1(=O)=O | true | CC1CC2CC2CC1(C)C | C=C1CC2CN2NS1(=O)=O | 160.198 | 36.3065 | -0.5776 | 3 | 1 | 18 | 49.18 |
CC(=N)N(O)C1=NC=CS1 | CC(=N)N(O)c1nccs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 157.198 | 39.7802 | 1.33587 | 4 | 2 | 17 | 60.21 |
NC1=C2CC=COC2=CS1 | Nc1scc2c1CC=CO2 | false | CC1CCC2CCCCC12 | C1=COc2cscc2C1 | 153.206 | 42.2034 | 1.7789 | 3 | 1 | 17 | 35.25 |
ClC1=C2C=CNN2OC1=N | N=c1on2[nH]ccc2c1Cl | false | CC1CC2CCCC2C1C | N=c1cc2cc[nH]n2o1 | 157.56 | 34.8784 | 0.99327 | 3 | 2 | 14 | 57.19 |
COC1=CCC2=CSN=C12 | COC1=CCc2csnc21 | false | CCC1CCC2CCCC12 | C1=Cc2nscc2C1 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
O=C1C2CC1S(=O)(=O)C=C2 | O=C1C2C=CS(=O)(=O)C1C2 | false | CC1C2CCC(C)(C)C1C2 | O=C1C2C=CS(=O)(=O)C1C2 | 158.178 | 34.9618 | -0.1139 | 3 | 0 | 16 | 51.21 |
O=C1COC2=C(C1)C=NS2 | O=C1COc2sncc2C1 | false | CC1CCC2CCCC2C1 | O=C1COc2sncc2C1 | 155.178 | 36.32 | 0.6471 | 4 | 0 | 15 | 39.19 |
CC1C=CN=CNS1(=O)=O | CC1C=CN=CNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CC=CN=CN1 | 160.198 | 39.1495 | -0.1501 | 3 | 1 | 18 | 58.53 |
CC1=CN(O)S(=O)(=O)CC1 | CC1=CN(O)S(=O)(=O)CC1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCC=CN1 | 163.198 | 35.7863 | 0.3149 | 3 | 1 | 19 | 57.61 |
CC1=C(C)N(NC1)C(N)=S | CC1=C(C)N(C(N)=S)NC1 | false | CC(C)C1CCC(C)C1C | C1=CNNC1 | 157.242 | 45.0011 | 0.3441 | 2 | 2 | 21 | 41.29 |
CC1(CN1C(=S)NN)C#C | C#CC1(C)CN1C(=S)NN | false | CCC(C)C1CC1(C)CC | C1CN1 | 155.226 | 43.8651 | -0.5579 | 2 | 2 | 19 | 41.06 |
C=C1CCCONS1(=O)=O | C=C1CCCONS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CCCONS1(=O)=O | 163.198 | 36.3815 | 0.1449 | 3 | 1 | 19 | 55.4 |
NCC1=C(SC(N)=C1)C=C | C=Cc1sc(N)cc1CN | false | CCC1CC(C)CC1CC | c1ccsc1 | 154.238 | 46.7138 | 1.432 | 3 | 2 | 20 | 52.04 |
CC(C#N)C1=C(O)C=CS1 | CC(C#N)c1sccc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 153.206 | 40.0118 | 2.08078 | 3 | 1 | 17 | 44.02 |
CCC(=O)NNS(C)(=O)=O | CCC(=O)NNS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 166.202 | 36.4132 | -1.0232 | 3 | 2 | 20 | 75.27 | |
NN=C1SNC=C1C=CO | NN=c1s[nH]cc1C=CO | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 157.198 | 40.0829 | 0.3793 | 4 | 3 | 17 | 74.4 |
NC1=CN=C(S1)N1CCC1 | Nc1cnc(N2CCC2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(N2CCC2)n1 | 155.226 | 43.3564 | 0.9354 | 4 | 1 | 19 | 42.15 |
CN(C1CC1)C(=S)NN=C | C=NNC(=S)N(C)C1CC1 | false | CCCC(C)C(C)C1CC1 | C1CC1 | 157.242 | 46.0677 | 0.5707 | 2 | 1 | 21 | 27.63 |
OC1=CC(C=NN=C)=NS1 | C=NN=Cc1cc(O)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 155.182 | 40.9218 | 0.8832 | 5 | 1 | 15 | 57.84 |
COC1=NN=C(CC#C)S1 | C#CCc1nnc(OC)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 154.194 | 38.998 | 0.7224 | 4 | 0 | 16 | 35.01 |
NC(=S)N1CCOC=CC1 | NC(=S)N1CC=COCC1 | false | CC(C)C1CCCCCC1 | C1=COCCNC1 | 158.226 | 43.4504 | 0.0759 | 2 | 1 | 20 | 38.49 |
N#CC1C=CC2=C1C=NS2 | N#CC1C=Cc2sncc21 | false | CCC1CCC2CCCC12 | C1=Cc2sncc2C1 | 148.19 | 39.502 | 1.77708 | 3 | 0 | 14 | 36.68 |
CCS(=O)(=O)CC1COC1 | CCS(=O)(=O)CC1COC1 | true | CCC(C)(C)CC1CCC1 | C1COC1 | 164.226 | 38.6368 | 0.0675 | 3 | 0 | 22 | 43.37 |
CCN(C(N)=S)C(=O)CN | CCN(C(=O)CN)C(N)=S | false | CCC(C)C(CC)C(C)C | 161.23 | 43.2268 | -0.9628 | 3 | 2 | 21 | 72.35 | |
CNS(=O)(=O)C(=O)C=CN | CNS(=O)(=O)C(=O)C=CN | true | CCCC(C)C(C)(C)CC | 164.186 | 36.3139 | -1.4654 | 4 | 2 | 18 | 89.26 | |
CC(N)C1=C(O)C=C(O)S1 | CC(N)c1sc(O)cc1O | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 159.21 | 40.251 | 1.179 | 4 | 3 | 19 | 66.48 |
NC1=NC(CO)=NC=C1Cl | Nc1nc(CO)ncc1Cl | false | CCC1CCC(C)C(C)C1 | c1cncnc1 | 159.576 | 37.3772 | 0.2045 | 4 | 2 | 16 | 72.03 |
CC1=C(O)C2=C(OC=C2)S1 | Cc1sc2occc2c1O | false | CC1CC2CCCC2C1C | c1cc2ccsc2o1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
NCC(N)CC1=NC=CS1 | NCC(N)Cc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.242 | 42.8478 | -0.0284 | 4 | 2 | 21 | 64.93 |
C=C1CCC2=NC(=O)SN12 | C=C1CCc2nc(=O)sn21 | false | CC1CC2CCC(C)C2C1 | C=C1CCc2nc(=O)sn21 | 154.194 | 40.025 | 0.7217 | 4 | 0 | 16 | 34.89 |
CCC1(CC1C)S(C)(=O)=O | CCC1(S(C)(=O)=O)CC1C | false | CCC1(C(C)(C)C)CC1C | C1CC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
CC(=C)C1=C2NCC2=NS1 | C=C(C)c1snc2c1NC2 | false | CC(C)C1CCC2CCC21 | c1snc2c1NC2 | 152.222 | 44.1487 | 2.1017 | 3 | 1 | 18 | 24.92 |
CC=C1CS(=O)(=O)C(C)O1 | CC=C1CS(=O)(=O)C(C)O1 | true | CCC1CC(C)C(C)(C)C1 | C=C1CS(=O)(=O)CO1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
NC(=S)N1C2COC(=C)C12 | C=C1OCC2C1N2C(N)=S | false | CC(C)C1C2CCC(C)C21 | C=C1OCC2NC12 | 156.21 | 41.2924 | -0.1733 | 2 | 1 | 18 | 38.26 |
CN1NCC(C=O)S1(=O)=O | CN1NCC(C=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCNN1 | 164.186 | 34.5375 | -1.6663 | 4 | 1 | 18 | 66.48 |
CCC1=CSC(=NN)N1C | CCc1csc(=NN)n1C | false | CCC1CCC(CC)C1C | N=c1[nH]ccs1 | 157.242 | 42.4184 | 0.4234 | 4 | 1 | 21 | 43.31 |
ClC1=C(SC(=C1)C#C)C=C | C#Cc1cc(Cl)c(C=C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 168.648 | 47.355 | 3.0258 | 1 | 0 | 15 | 0 |
CNC(=S)NNCC1CO1 | CNC(=S)NNCC1CO1 | true | CCC(C)CCCC1CC1 | C1CO1 | 161.23 | 42.5361 | -1.0163 | 3 | 3 | 21 | 48.62 |
COC(=C)CC1=NSN=N1 | C=C(Cc1nnsn1)OC | false | CCC(C)CC1CCCC1 | c1nnsn1 | 157.198 | 37.557 | 0.6357 | 5 | 0 | 17 | 47.9 |
C=CNC=NC1=CSC=C1 | C=CNC=Nc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 152.222 | 45.8037 | 2.141 | 2 | 1 | 18 | 24.39 |
CC(N)CNC(=S)NC=O | CC(N)CNC(=S)NC=O | true | CCCC(C)CCC(C)C | 161.23 | 43.4498 | -1.0459 | 3 | 3 | 21 | 67.15 | |
O=S1(=O)CC2CC1C=CO2 | O=S1(=O)CC2CC1C=CO2 | true | CC1(C)CC2CCCC1C2 | O=S1(=O)CC2CC1C=CO2 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
NC(=S)N1CC2OC2C1=N | N=C1C2OC2CN1C(N)=S | false | CC(C)C1CC2CC2C1C | N=C1NCC2OC12 | 157.198 | 39.8791 | -0.70973 | 3 | 2 | 17 | 65.64 |
NC(=S)N1N=CC2CC1C2 | NC(=S)N1N=CC2CC1C2 | true | CC(C)C1CCC2CC1C2 | C1=NNC2CC1C2 | 155.226 | 43.6284 | 0.31 | 2 | 1 | 19 | 41.62 |
C=CC1OS(=O)(=O)C1C#N | C=CC1OS(=O)(=O)C1C#N | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCO1 | 159.166 | 33.3908 | -0.20682 | 4 | 0 | 15 | 67.16 |
CCC(=O)N(C)NC(N)=S | CCC(=O)N(C)NC(N)=S | true | CCC(C)C(C)CC(C)C | 161.23 | 42.9821 | -0.397 | 2 | 2 | 21 | 58.36 | |
C=C1CC=NNS(=O)(=O)C1 | C=C1CC=NNS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | C=C1CC=NNS(=O)(=O)C1 | 160.198 | 39.1715 | -0.1485 | 3 | 1 | 18 | 58.53 |
CC(C)(C)OC1=CN=CS1 | CC(C)(C)Oc1cncs1 | false | CC(C)(C)CC1CCCC1 | c1cscn1 | 157.238 | 42.495 | 2.3204 | 3 | 0 | 21 | 22.12 |
NC1=CC(=CS1)C(O)C=O | Nc1cc(C(O)C=O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.194 | 39.7552 | 0.5626 | 4 | 2 | 17 | 63.32 |
CC(C)N=C1SN(O)C=N1 | CC(C)N=c1ncn(O)s1 | false | CC(C)CC1CCC(C)C1 | N=c1nc[nH]s1 | 159.214 | 37.9875 | 0.491 | 5 | 1 | 19 | 50.41 |
CC1OCS(=O)(=O)C1C=O | CC1OCS(=O)(=O)C1C=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCOC1 | 164.182 | 34.1858 | -0.6551 | 4 | 0 | 18 | 60.44 |
N=C1SNC2=C1C1NC1C2 | N=c1s[nH]c2c1C1NC1C2 | false | CC1CCC2CC3CC3C12 | N=c1s[nH]c2c1C1NC1C2 | 153.21 | 37.8931 | 0.12467 | 3 | 3 | 17 | 61.58 |
COC1=C2CNNC2=NS1 | COc1snc2c1CNN2 | false | CCC1CCC2CCCC12 | c1snc2c1CNN2 | 157.198 | 39.1284 | 0.5818 | 5 | 2 | 17 | 46.18 |
CN(CCO)S(=O)(=O)CN | CN(CCO)S(=O)(=O)CN | true | CCCC(C)C(C)(C)CC | 168.218 | 37.69 | -1.8435 | 4 | 2 | 22 | 83.63 | |
NC1CON2C=C(Cl)C=C12 | NC1COn2cc(Cl)cc21 | false | CC1CC2CCC(C)C2C1 | c1cc2n(c1)OCC2 | 158.588 | 37.8174 | 0.5835 | 3 | 1 | 17 | 40.18 |
CC1CN=C2C=CSN2C1 | CC1CN=C2C=CSN2C1 | true | CC1CCC2CCCC2C1 | C1=CC2=NCCCN2S1 | 154.238 | 44.903 | 1.5121 | 3 | 0 | 20 | 15.6 |
C=C1CS(=O)(=O)C2COC12 | C=C1CS(=O)(=O)C2COC12 | true | CC1CC(C)(C)C2CCC12 | C=C1CS(=O)(=O)C2COC12 | 160.194 | 36.4548 | -0.2616 | 3 | 0 | 18 | 43.37 |
CC1=CC=C2SC(=O)SN12 | Cc1ccc2sc(=O)sn12 | false | CC1CC2CCC(C)C2C1 | O=c1sc2cccn2s1 | 171.246 | 44.158 | 1.73092 | 4 | 0 | 15 | 21.48 |
CC1(CCNS1(=O)=O)C#N | CC1(C#N)CCNS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCCN1 | 160.198 | 35.5575 | -0.40822 | 3 | 1 | 18 | 69.96 |
CCC1=NSC(O)=C1CC | CCc1nsc(O)c1CC | false | CCC1CCC(C)C1CC | c1cnsc1 | 157.238 | 42.5348 | 1.9735 | 3 | 1 | 21 | 33.12 |
NS(=O)(=O)C1CC2CC1N2 | NS(=O)(=O)C1CC2CC1N2 | true | CC(C)(C)C1CC2CC1C2 | C1CC2CC1N2 | 162.214 | 36.8409 | -1.2223 | 3 | 2 | 20 | 72.19 |
COC1=C2C=NNC2=NS1 | COc1snc2[nH]ncc12 | false | CCC1CCC2CCCC12 | c1n[nH]c2nscc12 | 155.182 | 38.3177 | 1.028 | 4 | 1 | 15 | 50.8 |
CS(=O)(=O)CCC(O)CO | CS(=O)(=O)CCC(O)CO | true | CCC(C)CCC(C)(C)C | 168.214 | 37.4204 | -1.2257 | 4 | 2 | 22 | 74.6 | |
O=S1(=O)C=CC2=C1SC=C2 | O=S1(=O)C=Cc2ccsc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Cc2ccsc21 | 172.23 | 40.5388 | 1.5061 | 3 | 0 | 14 | 34.14 |
CCC1=C(CC=C)SN=N1 | C=CCc1snnc1CC | false | CCCC1CCCC1CC | c1csnn1 | 154.238 | 43.188 | 1.829 | 3 | 0 | 20 | 25.78 |
CC(O)C(=C)C1=NSN=N1 | C=C(c1nnsn1)C(C)O | false | CC(C)C(C)C1CCCC1 | c1nnsn1 | 157.198 | 38.4188 | 0.3271 | 5 | 1 | 17 | 58.9 |
CC1NC(=S)N(O)CC=C1 | CC1C=CCN(O)C(=S)N1 | false | CC1CCCC(C)C(C)C1 | S=C1NCC=CCN1 | 158.226 | 42.8282 | 0.5104 | 2 | 2 | 20 | 35.5 |
N=C(NC1=CSC=N1)C#C | C#CC(=N)Nc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 151.194 | 42.2964 | 1.16547 | 3 | 2 | 15 | 48.77 |
C=C1CNC2=C1SC(=O)N2 | C=C1CNc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1CNc2[nH]c(=O)sc21 | 154.194 | 42.4634 | 0.8751 | 3 | 2 | 16 | 44.89 |
CC(C)NC1=CNC(=N)S1 | CC(C)Nc1c[nH]c(=N)s1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 157.242 | 43.2831 | 1.37597 | 3 | 3 | 21 | 51.67 |
C=C1C2CNC1S(=O)(=O)N2 | C=C1C2CNC1S(=O)(=O)N2 | true | CC1C2CCC1C(C)(C)C2 | C=C1C2CNC1S(=O)(=O)N2 | 160.198 | 36.7742 | -1.2265 | 3 | 2 | 18 | 58.2 |
COC(=CS(N)(=O)=O)C#C | C#CC(=CS(N)(=O)=O)OC | false | CCC(CC)CC(C)(C)C | 161.182 | 37.0322 | -0.6041 | 3 | 1 | 17 | 69.39 | |
N#CC1=C2SC=NN2C=C1 | N#Cc1ccn2ncsc12 | false | CCC1CCC2CCCC12 | c1cc2scnn2c1 | 149.178 | 37.784 | 1.26748 | 4 | 0 | 13 | 41.09 |
OCS(=O)(=O)C1CC1C#N | N#CC1CC1S(=O)(=O)CO | false | CCC1CC1C(C)(C)CC | C1CC1 | 161.182 | 33.5136 | -0.73692 | 4 | 1 | 17 | 78.16 |
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