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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1NCC(C#C)S1(=O)=O | C#CC1CNN(C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CCNN1 | 160.198 | 37.3065 | -1.232 | 3 | 1 | 18 | 49.41 |
CC1OC1C1=NSC=C1Cl | CC1OC1c1nscc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CO2)ns1 | 175.64 | 40.412 | 2.2563 | 3 | 0 | 16 | 25.42 |
NC1=NC=NC2=C1C=CS2 | Nc1ncnc2sccc12 | false | CC1CCCC2CCCC12 | c1ncc2ccsc2n1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
NC1CS(=O)(=O)OC2CC12 | NC1CS(=O)(=O)OC2CC12 | true | CC1CC(C)(C)CC2CC12 | O=S1(=O)CCC2CC2O1 | 163.198 | 34.7422 | -0.9378 | 4 | 1 | 19 | 69.39 |
CN1CC2C(C=C)N2C1=S | C=CC1C2CN(C)C(=S)N12 | false | CCC1C2CC(C)C(C)C12 | S=C1NCC2CN12 | 154.238 | 44.84 | 0.4555 | 1 | 0 | 20 | 6.25 |
NS(=O)(=O)NOC1CCC1 | NS(=O)(=O)NOC1CCC1 | true | CC(C)(C)CCC1CCC1 | C1CCC1 | 166.202 | 34.9669 | -0.7364 | 3 | 2 | 20 | 81.42 |
CC1(C)C2CN2NS1(=O)=O | CC1(C)C2CN2NS1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CC2CN2N1 | 162.214 | 36.6285 | -0.7028 | 3 | 1 | 20 | 49.18 |
NC1C=CC2=C1SC=C2N | Nc1csc2c1C=CC2N | false | CC1CCC2C(C)CCC12 | C1=Cc2ccsc2C1 | 152.222 | 44.6938 | 1.3569 | 3 | 2 | 18 | 52.04 |
CNC(=O)CC1=CN=NS1 | CNC(=O)Cc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 157.198 | 37.6797 | -0.1734 | 4 | 1 | 17 | 54.88 |
CCOC(=O)C1=CSC=C1 | CCOC(=O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.206 | 40.2755 | 1.9248 | 3 | 0 | 18 | 26.3 |
C=CC(C#C)C1=CSC=C1 | C#CC(C=C)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 148.23 | 46.09 | 2.6509 | 1 | 0 | 18 | 0 |
NNC1=NSC(C=C)=C1O | C=Cc1snc(NN)c1O | false | CCC1CCC(CC)C1C | c1cnsc1 | 157.198 | 41.6799 | 0.7773 | 5 | 3 | 17 | 71.17 |
ClC1=C(CNN=C)SC=C1 | C=NNCc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 174.656 | 45.7177 | 2.1067 | 3 | 1 | 17 | 24.39 |
NS(=O)(=O)CC(C#C)C#N | C#CC(C#N)CS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 158.182 | 35.9102 | -0.95212 | 3 | 1 | 16 | 83.95 | |
CC(C)(N)C1=CNC(=O)S1 | CC(C)(N)c1c[nH]c(=O)s1 | false | CC1CCC(C(C)(C)C)C1 | O=c1[nH]ccs1 | 158.226 | 42.1531 | 0.6302 | 3 | 2 | 20 | 58.88 |
N=C1COC2=C(N1)SN=C2 | N=C1COc2cnsc2N1 | false | CC1CCC2CCCC2C1 | N=C1COc2cnsc2N1 | 155.182 | 38.9584 | 0.92467 | 4 | 2 | 15 | 58 |
CN1CC2=CN=CN2C1=S | CN1Cc2cncn2C1=S | false | CC1CC2CCCC2C1C | S=C1NCc2cncn21 | 153.21 | 41.69 | 0.4615 | 3 | 0 | 17 | 21.06 |
NC1CNCS(=O)(=O)NC1 | NC1CNCS(=O)(=O)NC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCCCN1 | 165.218 | 37.7676 | -2.2062 | 4 | 3 | 21 | 84.22 |
CNC1=C(N)SC(N)=C1C | CNc1c(N)sc(N)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 157.242 | 47.4275 | 1.26262 | 4 | 3 | 21 | 64.07 |
CC(NCC=O)S(N)(=O)=O | CC(NCC=O)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 166.202 | 36.6359 | -1.5906 | 4 | 2 | 20 | 89.26 | |
O=CN1C=CC2=C1SC=C2 | O=Cn1ccc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2ccsc2[nH]1 | 151.19 | 41.9635 | 1.7411 | 3 | 0 | 15 | 22 |
CC(CCN)=CS(N)(=O)=O | CC(=CS(N)(=O)=O)CCN | false | CCCC(C)CC(C)(C)C | 164.23 | 40.5356 | -0.4725 | 3 | 2 | 22 | 86.18 | |
CC1=C(Cl)C(C#C)=C(O)S1 | C#Cc1c(O)sc(C)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 172.636 | 43.6658 | 2.39682 | 2 | 1 | 15 | 20.23 |
NCCN1NCCS1(=O)=O | NCCN1NCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCNN1 | 165.218 | 37.5499 | -1.9049 | 4 | 2 | 21 | 75.43 |
C=CC1=CC2=C(O1)C=CS2 | C=Cc1cc2sccc2o1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2o1 | 150.202 | 44.182 | 3.1373 | 2 | 0 | 16 | 13.14 |
CC1=COC2=CSC(=O)N12 | Cc1coc2csc(=O)n12 | false | CC1CCC2CCC(C)C12 | O=c1scc2occn12 | 155.178 | 38.547 | 1.26242 | 4 | 0 | 15 | 34.62 |
CC#CC1CNCS1(=O)=O | CC#CC1CNCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCNC1 | 159.21 | 39.0275 | -0.6462 | 3 | 1 | 19 | 46.17 |
NC1=CSC(N2CC2)=C1Cl | Nc1csc(N2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | c1csc(N2CC2)c1 | 174.656 | 45.9544 | 1.8037 | 3 | 1 | 17 | 29.03 |
C=C1OCC2OC1S2(=O)=O | C=C1OCC2OC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | C=C1OCC2OC1S2(=O)=O | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 52.6 |
CN1C(=C)CN(N=C)C1=S | C=NN1CC(=C)N(C)C1=S | false | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 155.226 | 45.756 | 0.648 | 2 | 0 | 19 | 18.84 |
N=CNS(=O)(=O)C=CC#N | N#CC=CS(=O)(=O)NC=N | false | CCCCC(C)(C)CCC | 159.17 | 35.5922 | -0.44985 | 4 | 2 | 15 | 93.81 | |
C=C1CC2CC2S(=O)(=O)N1 | C=C1CC2CC2S(=O)(=O)N1 | true | CC1CC2CC2C(C)(C)C1 | C=C1CC2CC2S(=O)(=O)N1 | 159.21 | 37.7075 | 0.2117 | 2 | 1 | 19 | 46.17 |
OC1C(=C)CCCS1(=O)=O | C=C1CCCS(=O)(=O)C1O | false | CC1CCCC(C)(C)C1C | C=C1CCCS(=O)(=O)C1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CC1=NN(CC1)C(=S)NO | CC1=NN(C(=S)NO)CC1 | false | CCC(C)C1CCC(C)C1 | C1=NNCC1 | 159.214 | 41.9522 | 0.3317 | 3 | 2 | 19 | 47.86 |
OC1C2CC2C(=C)S1(=O)=O | C=C1C2CC2C(O)S1(=O)=O | false | CC1C2CC2C(C)C1(C)C | C=C1C2CC2CS1(=O)=O | 160.194 | 35.6636 | -0.117 | 3 | 1 | 18 | 54.37 |
NNS(=O)(=O)CC#CC=C | C=CC#CCS(=O)(=O)NN | false | CCCCCC(C)(C)CC | 160.198 | 39.0829 | -1.0311 | 3 | 2 | 18 | 72.19 | |
CC1OS(=O)(=O)C1C1CO1 | CC1OS(=O)(=O)C1C1CO1 | true | CC1CC(C)(C)C1C1CC1 | O=S1(=O)OCC1C1CO1 | 164.182 | 32.9948 | -0.4977 | 4 | 0 | 18 | 55.9 |
O=S1(=O)NCCCC11CO1 | O=S1(=O)NCCCC12CO2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)NCCCC12CO2 | 163.198 | 34.8395 | -0.5739 | 3 | 1 | 19 | 58.7 |
NC(=S)N(CC=C)NC=O | C=CCN(NC=O)C(N)=S | false | CCCC(CCC)C(C)C | 159.214 | 42.8881 | -0.621 | 2 | 2 | 19 | 58.36 | |
CC1CC1OS(=O)(=O)CO | CC1CC1OS(=O)(=O)CO | true | CCC(C)(C)CC1CC1C | C1CC1 | 166.198 | 34.6596 | -0.309 | 4 | 1 | 20 | 63.6 |
ClC1=CC=NC(CC=C)=C1 | C=CCc1cc(Cl)ccn1 | false | CCCC1CCCC(C)C1 | c1ccncc1 | 153.612 | 43.148 | 2.4635 | 1 | 0 | 18 | 12.89 |
O=CS(=O)(=O)N1C=CC=C1 | O=CS(=O)(=O)n1cccc1 | false | CCC(C)(C)C1CCCC1 | c1cc[nH]c1 | 159.166 | 35.5003 | -0.1438 | 4 | 0 | 15 | 56.14 |
CC1=C(CCC=C)C=NS1 | C=CCCc1cnsc1C | false | CCCCC1CCCC1C | c1cnsc1 | 153.25 | 45.369 | 2.57012 | 2 | 0 | 21 | 12.89 |
CCNC1=NC(=O)N(C)S1 | CCNc1nc(=O)n(C)s1 | false | CCCC1CC(C)C(C)C1 | O=c1ncs[nH]1 | 159.214 | 41.5187 | 0.2736 | 5 | 1 | 19 | 46.92 |
ONC(=S)NC1(CC1)C#C | C#CC1(NC(=S)NO)CC1 | false | CCC(C)CC1(CC)CC1 | C1CC1 | 156.21 | 41.4539 | 0.0055 | 2 | 3 | 18 | 44.29 |
CCC1=CC(CC#N)=CS1 | CCc1cc(CC#N)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.234 | 43.014 | 2.37658 | 2 | 0 | 19 | 23.79 |
ON=COCC1=CSC=C1 | ON=COCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 157.194 | 39.3865 | 1.6822 | 4 | 1 | 17 | 41.82 |
CC1(C=CNS1(=O)=O)C#N | CC1(C#N)C=CNS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CN1 | 158.182 | 35.2135 | -0.28462 | 3 | 1 | 16 | 69.96 |
CC(=CC=C)C1=NC=CS1 | C=CC=C(C)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
CC(=C)C1=C(SC=N1)C=C | C=Cc1scnc1C(=C)C | false | CCC1CCCC1C(C)C | c1cscn1 | 151.234 | 46.913 | 2.8192 | 2 | 0 | 19 | 12.89 |
N=C(C=O)N1SC=CC1=N | N=C(C=O)n1sccc1=N | false | CCC(C)C1CCCC1C | N=c1ccs[nH]1 | 155.182 | 37.3524 | 0.05334 | 5 | 2 | 15 | 69.7 |
ClC1=CN2CC3NC3C2=C1 | Clc1cc2n(c1)CC1NC21 | false | CC1CC2CC3CC3C2C1 | c1cc2n(c1)CC1NC21 | 154.6 | 39.1067 | 1.168 | 2 | 1 | 17 | 26.87 |
C=CC=CN1SC(=O)N=C1 | C=CC=Cn1cnc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 154.194 | 41.901 | 0.9615 | 4 | 0 | 16 | 34.89 |
O=S1(=O)CNCC=NN=C1 | O=S1(=O)C=NN=CCNC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=NN=CCNC1 | 161.186 | 38.7735 | -1.024 | 5 | 1 | 17 | 70.89 |
CCN(CCO)S(N)(=O)=O | CCN(CCO)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 168.218 | 37.44 | -1.4959 | 3 | 2 | 22 | 83.63 | |
CN1CC2NC(C1)S2(=O)=O | CN1CC2NC(C1)S2(=O)=O | true | CC1CC2CC(C1)C2(C)C | O=S1(=O)C2CNCC1N2 | 162.214 | 37.1285 | -1.398 | 4 | 1 | 20 | 49.41 |
CCOC1=CC(=N)N(C)S1 | CCOc1cc(=N)n(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 158.226 | 40.3137 | 0.96477 | 4 | 1 | 20 | 38.01 |
CNC1=CC(Cl)=C(N1)OC | CNc1cc(Cl)c(OC)[nH]1 | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 160.604 | 41.9014 | 1.7184 | 2 | 2 | 19 | 37.05 |
CC1=C2C(Cl)=COC2=CO1 | Cc1occ2occ(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cocc2o1 | 156.568 | 38.227 | 2.98762 | 2 | 0 | 15 | 26.28 |
CC(N)CC(=O)NC(N)=S | CC(N)CC(=O)NC(N)=S | true | CC(C)CC(C)CC(C)C | 161.23 | 43.1945 | -0.9165 | 3 | 3 | 21 | 81.14 | |
CS(=O)(=O)N1C=CNC1=N | CS(=O)(=O)n1cc[nH]c1=N | false | CC1CCCC1C(C)(C)C | N=c1[nH]cc[nH]1 | 161.186 | 34.8792 | -0.89663 | 4 | 2 | 17 | 78.71 |
CC1=C(O)SC(C#N)=C1N | Cc1c(O)sc(C#N)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 154.194 | 39.8482 | 1.216 | 4 | 2 | 16 | 70.04 |
NC1=CSC(C=CC=O)=N1 | Nc1csc(C=CC=O)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 154.194 | 41.6244 | 0.9374 | 4 | 1 | 16 | 55.98 |
CCC(CN)CS(O)(=O)=O | CCC(CN)CS(=O)(=O)O | false | CCC(CC)CC(C)(C)C | 167.23 | 39.251 | -0.1409 | 3 | 2 | 23 | 80.39 | |
CC1(NS(=O)(=O)C1O)C#C | C#CC1(C)NS(=O)(=O)C1O | false | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCN1 | 161.182 | 35.3003 | -1.3703 | 3 | 2 | 17 | 66.4 |
NC1=CC(CO)=C(S1)C#C | C#Cc1sc(N)cc1CO | false | CCC1CC(C)CC1CC | c1ccsc1 | 153.206 | 42.5892 | 0.8039 | 3 | 2 | 17 | 46.25 |
O=S1(=O)CN2C=NCCC12 | O=S1(=O)CN2C=NCCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CN2C=NCCC21 | 160.198 | 37.3898 | -0.5676 | 4 | 0 | 18 | 49.74 |
NC1=C(O)C2=C(O1)SC=C2 | Nc1oc2sccc2c1O | false | CC1CC2CCCC2C1C | c1cc2ccsc2o1 | 155.178 | 40.1682 | 1.7821 | 4 | 2 | 15 | 59.39 |
CCN(O)S(=O)(=O)CNC | CCN(O)S(=O)(=O)CNC | true | CCCC(C)(C)C(C)CC | 168.218 | 37.013 | -0.7958 | 4 | 2 | 22 | 69.64 | |
CNC1CC2NC2S1(=O)=O | CNC1CC2NC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)CCC2NC21 | 162.214 | 37.0962 | -1.3517 | 4 | 2 | 20 | 68.11 |
O=S1(=O)CC(NN=C1)C#N | N#CC1CS(=O)(=O)C=NN1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=NNCC1 | 159.17 | 34.8155 | -1.16012 | 5 | 1 | 15 | 82.32 |
NC1=C(CCC#C)N=CS1 | C#CCCc1ncsc1N | false | CCCCC1CCCC1C | c1cscn1 | 152.222 | 43.6804 | 1.2911 | 3 | 1 | 18 | 38.91 |
COC1=C(C=CC)C=NS1 | CC=Cc1cnsc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 155.222 | 43.374 | 2.1848 | 3 | 0 | 19 | 22.12 |
O=S1(=O)CC(C=NO1)C#C | C#CC1C=NOS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=NO1 | 159.166 | 35.6868 | -0.4184 | 4 | 0 | 15 | 55.73 |
NC1C2OC2C2=NSC=C12 | NC1c2csnc2C2OC12 | false | CC1C2CCCC2C2CC12 | c1snc2c1CC1OC21 | 154.194 | 36.6564 | 0.5964 | 4 | 1 | 16 | 51.44 |
CN1C(=N)CNCS1(=O)=O | CN1C(=N)CNCS1(=O)=O | true | CC1CCCC(C)(C)C1C | N=C1CNCS(=O)(=O)N1 | 163.202 | 37.2792 | -1.21403 | 4 | 2 | 19 | 73.26 |
CC1=CSC2=C1ON=C2N | Cc1csc2c(N)noc12 | false | CC1CCC2C(C)CCC12 | c1cc2oncc2s1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
ONC1=NN2C=CSC2=C1 | ONc1cc2sccn2n1 | false | CCC1CC2CCCC2C1 | c1cc2sccn2n1 | 155.182 | 38.4782 | 1.1969 | 5 | 2 | 15 | 49.56 |
NC1=CC(CC#C)=C(N)S1 | C#CCc1cc(N)sc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 152.222 | 45.6808 | 1.0882 | 3 | 2 | 18 | 52.04 |
CCS(=O)(=O)C(O)CC#C | C#CCC(O)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 162.21 | 38.9176 | -0.2372 | 3 | 1 | 20 | 54.37 | |
OC1=C(C=CS1)C1COC1 | Oc1sccc1C1COC1 | false | CC1CCCC1C1CCC1 | c1cc(C2COC2)cs1 | 156.206 | 39.5438 | 1.5675 | 3 | 1 | 18 | 29.46 |
NCCC1NS(=O)(=O)C1N | NCCC1NS(=O)(=O)C1N | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 165.218 | 37.4903 | -2.0784 | 4 | 3 | 21 | 98.21 |
OS(=O)(=O)C1=NC=CCN1 | O=S(=O)(O)C1=NC=CCN1 | false | CC(C)(C)C1CCCCC1 | C1=CN=CNC1 | 162.17 | 36.1263 | -0.6529 | 4 | 2 | 16 | 78.76 |
CC1C(N1C(N)=S)C(C)=O | CC(=O)C1C(C)N1C(N)=S | false | CC(C)C1C(C)C1C(C)C | C1CN1 | 158.226 | 42.5554 | -0.1083 | 2 | 1 | 20 | 46.1 |
OS(=O)(=O)CCC1CNC1 | O=S(=O)(O)CCC1CNC1 | false | CC(C)(C)CCC1CCC1 | C1CNC1 | 165.214 | 37.3923 | -0.5163 | 3 | 2 | 21 | 66.4 |
CN1CC2=CSN=C2N=C1 | CN1C=Nc2nscc2C1 | false | CC1CCC2CCCC2C1 | C1=Nc2nscc2CN1 | 153.21 | 41.733 | 1.2483 | 4 | 0 | 17 | 28.49 |
CC(C#C)N1SC=NC1=N | C#CC(C)n1scnc1=N | false | CCC(C)C1CCCC1C | N=c1ncs[nH]1 | 153.21 | 39.5027 | 0.61827 | 4 | 1 | 17 | 41.67 |
CC=C(CO)C1=CSC=N1 | CC=C(CO)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 155.222 | 42.8508 | 1.5387 | 3 | 1 | 19 | 33.12 |
NC1C2CC2C2=C1N=CS2 | NC1c2ncsc2C2CC12 | false | CC1C2CCCC2C2CC12 | c1nc2c(s1)C1CC1C2 | 152.222 | 39.8904 | 1.26 | 3 | 1 | 18 | 38.91 |
CS(=O)(=O)NCC(=C)C=C | C=CC(=C)CNS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 161.226 | 42.1835 | 0.2778 | 2 | 1 | 21 | 46.17 | |
CC1=CNC(=S)N(O)CC1 | CC1=CNC(=S)N(O)CC1 | true | CC1CCC(C)C(C)CC1 | S=C1NC=CCCN1 | 158.226 | 42.6002 | 0.8596 | 2 | 2 | 20 | 35.5 |
C#CC(C#C)C1=NSN=N1 | C#CC(C#C)c1nnsn1 | false | CCC(CC)C1CCCC1 | c1nnsn1 | 149.178 | 38.111 | 0.2831 | 4 | 0 | 13 | 38.67 |
CC1C2CC1NC(=S)NC2 | CC1C2CNC(=S)NC1C2 | false | CC1CCC2CC(C1)C2C | S=C1NCC2CC(C2)N1 | 156.254 | 44.7954 | 0.4887 | 1 | 2 | 22 | 24.06 |
CC1C2ONS(=O)(=O)C12C | CC1C2ONS(=O)(=O)C12C | true | CC1C2CCC(C)(C)C12C | O=S1(=O)NOC2CC21 | 163.198 | 34.4975 | -0.372 | 3 | 1 | 19 | 55.4 |
O=S1(=O)CN2N=CN=C2C1 | O=S1(=O)Cc2ncnn2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2ncnn2C1 | 159.17 | 32.6458 | -0.836 | 5 | 0 | 15 | 64.85 |
CCC1=C(C)SN(O)C1=N | CCc1c(C)sn(O)c1=N | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 158.226 | 39.4632 | 1.13719 | 4 | 2 | 20 | 49.01 |
COC1=CC(CCN)=CS1 | COc1cc(CCN)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.238 | 43.6294 | 1.2579 | 3 | 1 | 21 | 35.25 |
CC1CCS(=O)(=O)N(O)C1 | CC1CCS(=O)(=O)N(O)C1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCCN1 | 165.214 | 36.0603 | 0.0472 | 3 | 1 | 21 | 57.61 |
CC(C(=C)C#N)S(C)(=O)=O | C=C(C#N)C(C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 159.21 | 39.0588 | 0.49928 | 3 | 0 | 19 | 57.93 | |
O=S1(=O)NC2CC1(C2)C#N | N#CC12CC(C1)NS2(=O)=O | false | CCC12CC(CC1(C)C)C2 | O=S1(=O)NC2CC1C2 | 158.182 | 33.4215 | -0.65582 | 3 | 1 | 16 | 69.96 |
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