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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CCOC1=CNC(=N)S1 | C=CCOc1c[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 156.21 | 40.2164 | 1.12047 | 3 | 2 | 18 | 48.87 |
CCC(=O)C1=CSC(=O)N1 | CCC(=O)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 39.5612 | 1.0291 | 3 | 1 | 17 | 49.93 |
NCC1=CC(OC=C)=CS1 | C=COc1csc(CN)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.222 | 43.0354 | 1.7291 | 3 | 1 | 19 | 35.25 |
CN(C)C1=CC(Cl)=C(C)S1 | Cc1sc(N(C)C)cc1Cl | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 175.684 | 48.393 | 2.77592 | 2 | 0 | 20 | 3.24 |
CNNC(=S)NC(=C)CO | C=C(CO)NC(=S)NNC | false | CCCC(C)CC(C)CC | 161.23 | 44.1549 | -0.9091 | 3 | 4 | 21 | 56.32 | |
CC1=C(N)N=C(S1)[N+]([O-])=O | Cc1sc([N+](=O)[O-])nc1N | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 159.17 | 37.9178 | 0.94192 | 5 | 1 | 15 | 82.05 |
ClC1=C2CC(=C)ON2C=C1 | C=C1Cc2c(Cl)ccn2O1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2cccn2O1 | 155.584 | 38.866 | 1.6399 | 2 | 0 | 16 | 14.16 |
CC1=CC=C(NCC#N)S1 | Cc1ccc(NCC#N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.222 | 43.1587 | 1.992 | 3 | 1 | 18 | 35.82 |
CC1=NC(=O)N=CC(Cl)=C1 | Cc1cc(Cl)cnc(=O)n1 | false | CC1CCC(C)CC(C)C1 | O=c1nccccn1 | 156.572 | 38.049 | 0.79862 | 3 | 0 | 15 | 42.85 |
OCC#CC1=CSC(=O)N1 | O=c1[nH]c(C#CCO)cs1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 155.178 | 38.9035 | -0.2198 | 3 | 2 | 15 | 53.09 |
ClC1=CNC2=C1N=CC2=C | C=C1C=Nc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC12 | C=C1C=Nc2cc[nH]c21 | 152.584 | 42.9887 | 2.3972 | 1 | 1 | 15 | 28.15 |
CCN=C1CNS(=O)(=O)N1 | CCN=C1CNS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | N=C1CNS(=O)(=O)N1 | 163.202 | 38.0342 | -1.1576 | 3 | 2 | 19 | 70.56 |
CC1CC2=C(SN=C2)C1N | CC1Cc2cnsc2C1N | false | CC1CC2CCCC2C1C | c1nsc2c1CCC2 | 154.238 | 41.9104 | 1.3351 | 3 | 1 | 20 | 38.91 |
N=C1SC=C2C=CN=CN12 | N=c1scc2ccncn12 | false | CC1CCC2CCCCC12 | N=c1scc2ccncn12 | 151.194 | 38.9237 | 0.87527 | 4 | 1 | 15 | 41.15 |
CC(CO)NC(=S)NN=C | C=NNC(=S)NC(C)CO | false | CCCC(C)CC(C)CC | 161.23 | 44.9662 | -0.5531 | 3 | 3 | 21 | 56.65 | |
OC1CC=CC(=C)S1(=O)=O | C=C1C=CCC(O)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1C=CCCS1(=O)=O | 160.194 | 37.8236 | 0.1932 | 3 | 1 | 18 | 54.37 |
CON(C)C=NS(C)(=O)=O | CON(C)C=NS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 166.202 | 38.1078 | -0.5325 | 3 | 0 | 20 | 58.97 | |
OC1CC(C1)C1=CSC=C1 | OC1CC(c2ccsc2)C1 | false | CC1CC(C2CCCC2)C1 | c1cc(C2CCC2)cs1 | 154.234 | 42.3008 | 1.9864 | 2 | 1 | 20 | 20.23 |
O=CN1NCC2=C1SN=C2 | O=CN1NCc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CNN2 | 155.182 | 37.4967 | 0.1241 | 4 | 1 | 15 | 45.23 |
ON1C=CSC1=NC1CC1 | On1ccsc1=NC1CC1 | false | CC1CCCC1CC1CC1 | c1csc(=NC2CC2)[nH]1 | 156.21 | 38.0785 | 0.85 | 4 | 1 | 18 | 37.52 |
O=CC(=O)C1CS(=O)(=O)C1 | O=CC(=O)C1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 162.166 | 33.2148 | -1.201 | 4 | 0 | 16 | 68.28 |
OC1(CCC1)S(=O)(=O)C=O | O=CS(=O)(=O)C1(O)CCC1 | false | CCC(C)(C)C1(C)CCC1 | C1CCC1 | 164.182 | 34.4711 | -0.5361 | 4 | 1 | 18 | 71.44 |
C=C1CCS(=O)(=O)COC1 | C=C1CCS(=O)(=O)COC1 | true | CC1CCCC(C)(C)CC1 | C=C1CCS(=O)(=O)COC1 | 162.21 | 38.3628 | 0.3352 | 3 | 0 | 20 | 43.37 |
CCC1=NN=C(CC=C)S1 | C=CCc1nnc(CC)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 154.238 | 43.188 | 1.829 | 3 | 0 | 20 | 25.78 |
COC1=NC2=C(CCC2)S1 | COc1nc2c(s1)CCC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCC2 | 155.222 | 40.691 | 1.6404 | 3 | 0 | 19 | 22.12 |
O=S1(=O)CCC2NCC=C12 | O=S1(=O)CCC2NCC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2NCC=C21 | 159.21 | 38.2775 | -0.3394 | 3 | 1 | 19 | 46.17 |
CONC(=S)N(N)CC#C | C#CCN(N)C(=S)NOC | false | CCCC(C)C(C)CCC | 159.214 | 42.4691 | -0.7688 | 3 | 2 | 19 | 50.52 | |
CCC1(CCC1)NC(N)=S | CCC1(NC(N)=S)CCC1 | false | CCC1(CC(C)C)CCC1 | C1CCC1 | 158.27 | 46.7941 | 1.1523 | 1 | 2 | 24 | 38.05 |
O=S(=O)(NCC#C)N1CC1 | C#CCNS(=O)(=O)N1CC1 | false | CCCCC(C)(C)C1CC1 | C1CN1 | 160.198 | 37.3285 | -1.2304 | 2 | 1 | 18 | 49.18 |
CC(C)=COC1=CSC=N1 | CC(C)=COc1cscn1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 155.222 | 42.173 | 2.4456 | 3 | 0 | 19 | 22.12 |
CC(C)C1=NC(C=C)=NS1 | C=Cc1nsc(C(C)C)n1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 154.238 | 44.089 | 2.3045 | 3 | 0 | 20 | 25.78 |
CC1=C2CCNC2=C(C)S1 | Cc1sc(C)c2c1CCN2 | false | CC1CC(C)C2CCCC12 | c1scc2c1CCN2 | 153.25 | 45.9867 | 2.33294 | 2 | 1 | 21 | 12.03 |
OC1=C(CC2CC2)N=CS1 | Oc1scnc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1nc(CC2CC2)cs1 | 155.222 | 40.2068 | 1.8012 | 3 | 1 | 19 | 33.12 |
O=C1SC=C2C3NC3CN12 | O=c1scc2n1CC1NC21 | false | CC1CCC2C1CC1CC12 | O=c1scc2n1CC1NC21 | 154.194 | 38.2437 | -0.0637 | 4 | 1 | 16 | 43.94 |
S=C1NC(=CC2CN12)C#C | C#CC1=CC2CN2C(=S)N1 | false | CCC1CC(C)C2CC2C1 | S=C1NC=CC2CN12 | 150.206 | 43.1437 | 0.0758 | 1 | 1 | 16 | 15.04 |
CC1=CC(=C)C2=C1N=CS2 | C=C1C=C(C)c2ncsc21 | false | CC1CC(C)C2CCCC12 | C=C1C=Cc2ncsc21 | 149.218 | 44.799 | 2.5732 | 2 | 0 | 17 | 12.89 |
CCN(CS(O)(=O)=O)N=C | C=NN(CC)CS(=O)(=O)O | false | CCC(CC)CC(C)(C)C | 166.202 | 38.3446 | -0.2308 | 4 | 1 | 20 | 69.97 | |
CN1SC=C(C=CO)C1=O | Cn1scc(C=CO)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 157.194 | 41.2228 | 0.9755 | 4 | 1 | 17 | 42.23 |
C=C1CCC=NNS1(=O)=O | C=C1CCC=NNS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CCC=NNS1(=O)=O | 160.198 | 38.9215 | 0.1991 | 3 | 1 | 18 | 58.53 |
C=CN1CC(=N)NS1(=O)=O | C=CN1CC(=N)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | N=C1CNS(=O)(=O)N1 | 161.186 | 36.6852 | -0.74283 | 3 | 2 | 17 | 73.26 |
CC1C(N1C)C1=CSC=C1 | CC1C(c2ccsc2)N1C | false | CC1C(C)C1C1CCCC1 | c1cc(C2CN2)cs1 | 153.25 | 44.285 | 2.1231 | 2 | 0 | 21 | 3.01 |
CN1CS(=O)(=O)C2OCC12 | CN1CS(=O)(=O)C2OCC21 | false | CC1CC(C)(C)C2CCC12 | O=S1(=O)CNC2COC21 | 163.198 | 35.0778 | -0.971 | 4 | 0 | 19 | 46.61 |
CC(C)CS(=O)(=O)C(N)=N | CC(C)CS(=O)(=O)C(=N)N | false | CC(C)CC(C)(C)C(C)C | 164.23 | 40.5389 | -0.04933 | 3 | 2 | 22 | 84.01 | |
OC1=CNC(CC#N)=C1Cl | N#CCc1[nH]cc(O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 156.572 | 36.7845 | 1.43978 | 2 | 2 | 15 | 59.81 |
NC1CC2=C(C1)C(Cl)=CS2 | NC1Cc2scc(Cl)c2C1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCC2 | 173.668 | 44.7124 | 1.8274 | 2 | 1 | 18 | 26.02 |
CCC1=COC2=C1SN=C2 | CCc1coc2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2o1 | 153.206 | 41.264 | 2.4517 | 3 | 0 | 17 | 26.03 |
CC(=CC1=CC=NS1)C#N | CC(C#N)=Cc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 150.206 | 41.378 | 2.06998 | 3 | 0 | 16 | 36.68 |
C=C1CNN2C(=O)SN=C12 | C=C1CNn2c1nsc2=O | false | CC1CCC2C(C)CCC12 | C=C1CNn2c1nsc2=O | 155.182 | 39.6357 | -0.1249 | 5 | 1 | 15 | 46.92 |
NC(=S)NC(=N)C(=C)C=O | C=C(C=O)C(=N)NC(N)=S | false | CCC(C)C(C)CC(C)C | 157.198 | 42.8518 | -0.44803 | 3 | 3 | 17 | 78.97 | |
CNCC1=CSN=C1CN | CNCc1csnc1CN | false | CCCC1CCCC1CC | c1cnsc1 | 157.242 | 42.7691 | 0.3212 | 4 | 2 | 21 | 50.94 |
CC1CN2C1CCS2(=O)=O | CC1CN2C1CCS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)CCC2CCN21 | 161.226 | 38.0618 | 0.0402 | 2 | 0 | 21 | 37.38 |
C1CC2=C(OC=C1)SC=C2 | C1=COc2sccc2CC1 | false | C1CCC2CCCC2CC1 | C1=COc2sccc2CC1 | 152.218 | 42.408 | 2.5868 | 2 | 0 | 18 | 9.23 |
CCC1CC1OS(N)(=O)=O | CCC1CC1OS(N)(=O)=O | true | CCC1CC1CC(C)(C)C | C1CC1 | 165.214 | 36.3782 | 0.005 | 3 | 1 | 21 | 69.39 |
CC1(C)ONC(=S)NC=C1 | CC1(C)C=CNC(=S)NO1 | false | CC1CCCC(C)(C)CC1 | S=C1NC=CCON1 | 158.226 | 43.1734 | 0.688 | 2 | 2 | 20 | 33.29 |
C=COC=CC1=NC=NS1 | C=COC=Cc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 154.194 | 40.225 | 1.6689 | 4 | 0 | 16 | 35.01 |
CC1N2C1(C)C=CS2(=O)=O | CC1N2C1(C)C=CS2(=O)=O | true | CC1C2C(C)(C)CCC12C | O=S1(=O)C=CC2CN21 | 159.21 | 37.7658 | 0.3063 | 2 | 0 | 19 | 37.15 |
CN1CC=CN=CNC1=S | CN1CC=CN=CNC1=S | true | CC1CCCCCCC1C | S=C1NC=NC=CCN1 | 155.226 | 45.9957 | 0.3483 | 2 | 1 | 19 | 27.63 |
CC1CC(C1)C1=NC=CS1 | CC1CC(c2nccs2)C1 | false | CC1CC(C2CCCC2)C1 | c1csc(C2CCC2)n1 | 153.25 | 43.253 | 2.6566 | 2 | 0 | 21 | 12.89 |
OCS(=O)(=O)N(C=C)C=N | C=CN(C=N)S(=O)(=O)CO | false | CCC(CC)C(C)(C)CC | 164.186 | 36.8253 | -0.68143 | 4 | 2 | 18 | 81.46 | |
C1CNC(C1)C1=CC=CS1 | c1csc(C2CCCN2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(C2CCCN2)c1 | 153.25 | 44.2967 | 2.1726 | 2 | 1 | 21 | 12.03 |
CN1C2CCNS(=O)(=O)C12 | CN1C2CCNS(=O)(=O)C21 | false | CC1C2CCCC(C)(C)C12 | O=S1(=O)NCCC2NC21 | 162.214 | 36.8785 | -1.0504 | 3 | 1 | 20 | 49.18 |
ON=C1OC(=CS1)C1CC1 | ON=c1oc(C2CC2)cs1 | false | CCC1CCC(C2CC2)C1 | N=c1oc(C2CC2)cs1 | 157.194 | 35.9095 | 1.5084 | 4 | 1 | 17 | 45.73 |
CCCC=CNC(=S)NO | CCCC=CNC(=S)NO | true | CCCCCCC(C)CC | 160.242 | 44.7039 | 1.1535 | 2 | 3 | 22 | 44.29 | |
N1C=CC=C1C1=NSN=C1 | c1c[nH]c(-c2cnsn2)c1 | false | C1CCC(C2CCCC2)C1 | c1c[nH]c(-c2cnsn2)c1 | 151.194 | 39.6957 | 1.5332 | 3 | 1 | 15 | 41.57 |
CC#CC1=CCS(=O)(=O)N1 | CC#CC1=CCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 157.194 | 38.4555 | -0.1734 | 2 | 1 | 17 | 46.17 |
OCC1CC2=CSC(O)=C12 | OCC1Cc2csc(O)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CC2 | 156.206 | 39.5146 | 1.0857 | 3 | 2 | 18 | 40.46 |
NC1=C2C=C(O)SN2N=C1 | Nc1cnn2sc(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsn2n1 | 155.182 | 39.1462 | 0.6836 | 5 | 2 | 15 | 63.55 |
OCC1=CC2=C(CCO2)S1 | OCc1cc2c(s1)CCO2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCO2 | 156.206 | 39.4408 | 1.1753 | 3 | 1 | 18 | 29.46 |
NC1=NSC2=C1C1CC2O1 | Nc1nsc2c1C1CC2O1 | false | CC1CCC2C3CC(C3)C12 | c1nsc2c1C1CC2O1 | 154.194 | 37.7104 | 1.2414 | 4 | 1 | 16 | 48.14 |
CC1=NSC(CC=O)=C1N | Cc1nsc(CC=O)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 156.21 | 41.0314 | 0.77512 | 4 | 1 | 18 | 55.98 |
CC(N)C(=C)S(=O)(=O)NO | C=C(C(C)N)S(=O)(=O)NO | false | CCC(C)(C)C(C)C(C)C | 166.202 | 36.6314 | -0.8441 | 4 | 3 | 20 | 92.42 | |
CC1CC2=C(O)C(O)=C1S2 | CC1Cc2sc1c(O)c2O | false | CC1CC2CC1C(C)C2C | c1cc2sc1CC2 | 156.206 | 39.7676 | 1.8189 | 3 | 2 | 18 | 40.46 |
CC12OCC1S(=O)(=O)C=C2 | CC12C=CS(=O)(=O)C1CO2 | false | CC1(C)CCC2(C)CCC12 | O=S1(=O)C=CC2OCC21 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CN(CC=O)C1=CN=CS1 | CN(CC=O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 156.21 | 41.448 | 0.7782 | 4 | 0 | 18 | 33.2 |
C=COC1=C(SN=C1)C=O | C=COc1cnsc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 155.178 | 38.3265 | 1.4779 | 4 | 0 | 15 | 39.19 |
CN=C1C=NSN1C1CC1 | CN=c1cnsn1C1CC1 | false | CCC1CCCC1C1CC1 | N=c1cnsn1C1CC1 | 155.226 | 39.862 | 0.81 | 4 | 0 | 19 | 30.18 |
CC1=CC(SN1)=NC=NO | Cc1cc(=NC=NO)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 157.198 | 39.2482 | 0.70282 | 3 | 2 | 17 | 60.74 |
O=CC1=C2CC(=O)C2=NS1 | O=Cc1snc2c1CC2=O | false | CCC1CCC2C(C)CC12 | O=C1Cc2csnc21 | 153.162 | 35.536 | 0.6944 | 4 | 0 | 13 | 47.03 |
CC1(C)C(N)CNS1(=O)=O | CC1(C)C(N)CNS1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCCN1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
CNC1=C(CC#N)SN=C1 | CNc1cnsc1CC#N | false | CCCC1CCCC1CC | c1cnsc1 | 153.21 | 40.9777 | 1.25088 | 4 | 1 | 17 | 48.71 |
CC1=CSC(NCCN)=N1 | Cc1csc(NCCN)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.242 | 44.3951 | 0.82212 | 4 | 2 | 21 | 50.94 |
CS(=O)(=O)C1CC(O1)C=O | CS(=O)(=O)C1CC(C=O)O1 | false | CCC1CC(C(C)(C)C)C1 | C1COC1 | 164.182 | 34.1858 | -0.6551 | 4 | 0 | 18 | 60.44 |
COC1=NC=CN1C(N)=S | COc1nccn1C(N)=S | false | CCC1CCCC1C(C)C | c1c[nH]cn1 | 157.198 | 40.9624 | -0.0166 | 4 | 1 | 17 | 53.07 |
CC1=CCN2N=CC(Cl)=C12 | CC1=CCn2ncc(Cl)c21 | false | CC1CCC2CCC(C)C12 | C1=Cc2ccnn2C1 | 154.6 | 40.888 | 1.9534 | 2 | 0 | 17 | 17.82 |
NCC1=NN(SC1=O)C=C | C=Cn1nc(CN)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1cn[nH]s1 | 157.198 | 40.6524 | -0.136 | 5 | 1 | 17 | 60.91 |
NC1=C(Cl)C=C(S1)C1CO1 | Nc1sc(C2CO2)cc1Cl | false | CC1CC(C2CC2)CC1C | c1csc(C2CO2)c1 | 175.64 | 42.4344 | 2.055 | 3 | 1 | 16 | 38.55 |
NC(=S)N1CC2(CC2)C=N1 | NC(=S)N1CC2(C=N1)CC2 | false | CC(C)C1CCC2(CC2)C1 | C1=NNCC12CC2 | 155.226 | 43.6504 | 0.3116 | 2 | 1 | 19 | 41.62 |
NCC1=C(O)SC(N)=C1N | NCc1c(O)sc(N)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 159.214 | 42.7 | 0.0768 | 5 | 4 | 19 | 98.29 |
CC1CC2=C(SN=C2)C1=O | CC1Cc2cnsc2C1=O | false | CC1CC2CCCC2C1C | O=C1CCc2cnsc21 | 153.206 | 39.3125 | 1.518 | 3 | 0 | 17 | 29.96 |
CC(C)OC1=C(C)SN=C1 | Cc1sncc1OC(C)C | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.238 | 42.615 | 2.23872 | 3 | 0 | 21 | 22.12 |
CC1=NSC=C1C1CCN1 | Cc1nscc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1nscc1C1CCN1 | 154.238 | 42.2117 | 1.48592 | 3 | 1 | 20 | 24.92 |
CN(C=N)C1=COC=C1Cl | CN(C=N)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 158.588 | 40.9047 | 1.97627 | 2 | 1 | 17 | 40.23 |
O=S1(=O)COCCC2CN12 | O=S1(=O)COCCC2CN21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)COCCC2CN21 | 163.198 | 34.8498 | -0.6218 | 3 | 0 | 19 | 46.38 |
CC1(O)CN2C=CC(Cl)=C12 | CC1(O)Cn2ccc(Cl)c21 | false | CC1CCC2CC(C)(C)C12 | c1cc2n(c1)CC2 | 157.6 | 39.0128 | 1.3626 | 2 | 1 | 18 | 25.16 |
CS(=O)(=O)NCCCC#C | C#CCCCNS(C)(=O)=O | false | CCCCCCC(C)(C)C | 161.226 | 40.9135 | -0.051 | 2 | 1 | 21 | 46.17 | |
COC1=CSC2=C1SN=C2 | COc1csc2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2s1 | 171.246 | 44.049 | 2.3664 | 4 | 0 | 15 | 22.12 |
O=S1(=O)CC(C#C)C2NC12 | C#CC1CS(=O)(=O)C2NC12 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)CCC2NC21 | 157.194 | 36.8215 | -1.0379 | 3 | 1 | 17 | 56.08 |
NCCC#CC1=NC=CS1 | NCCC#Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 152.222 | 42.6634 | 0.8434 | 3 | 1 | 18 | 38.91 |
CC(=O)OC1=CC(C)=CS1 | CC(=O)Oc1cc(C)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 156.206 | 40.365 | 1.98182 | 3 | 0 | 18 | 26.3 |
CCN1CCCS(=O)(=O)N1 | CCN1CCCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCNN1 | 164.23 | 38.7865 | -0.4536 | 3 | 1 | 22 | 49.41 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.