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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=O)CC1=NC(N)=NS1 | CC(=O)Cc1nc(N)ns1 | false | CC(C)CC1CCC(C)C1 | c1ncsn1 | 157.198 | 38.7064 | 0.2518 | 5 | 1 | 17 | 68.87 |
CN(C)S(=O)(=O)C(C)(C)O | CN(C)S(=O)(=O)C(C)(C)O | true | CC(C)C(C)(C)C(C)(C)C | 167.23 | 38.9046 | -0.3938 | 3 | 1 | 23 | 57.61 | |
CCS(=O)(=O)CC(=O)C#N | CCS(=O)(=O)CC(=O)C#N | true | CCC(C)CC(C)(C)CC | 161.182 | 34.9478 | -0.48622 | 4 | 0 | 17 | 75 | |
C=CC1=CC(=O)N(S1)C=N | C=Cc1cc(=O)n(C=N)s1 | false | CCC1CC(C)C(CC)C1 | O=c1ccs[nH]1 | 154.194 | 42.8517 | 1.00797 | 4 | 1 | 16 | 45.85 |
CN(C=N)C1=CC(Cl)=CN1 | CN(C=N)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 157.604 | 42.9894 | 1.71137 | 1 | 2 | 18 | 42.88 |
CN1C=C2N=CSN2C1=O | Cn1cc2ncsn2c1=O | false | CC1CC2CCCC2C1C | O=c1[nH]cc2ncsn12 | 155.182 | 38.31 | 0.0945 | 5 | 0 | 15 | 39.3 |
CN1CCCC2CN2C1=S | CN1CCCC2CN2C1=S | true | CC1CCCC2CC2C1C | S=C1NCCCC2CN12 | 156.254 | 44.956 | 0.6811 | 1 | 0 | 22 | 6.25 |
CC(C)=CC1=C(O)SN=N1 | CC(C)=Cc1nnsc1O | false | CC(C)CC1CCCC1C | c1csnn1 | 156.21 | 40.8988 | 1.6669 | 4 | 1 | 18 | 46.01 |
CC1=CSC2=C1C=CCN2 | Cc1csc2c1C=CCN2 | false | CC1CCC2CCCCC12 | C1=Cc2ccsc2NC1 | 151.234 | 46.5797 | 2.49522 | 2 | 1 | 19 | 12.03 |
CCN1C=CC=NNC1=S | CCN1C=CC=NNC1=S | true | CCC1CCCCCC1C | S=C1NC=CC=NN1 | 155.226 | 45.7457 | 0.6959 | 2 | 1 | 19 | 27.63 |
CCC(CC)S(=O)(=O)NO | CCC(CC)S(=O)(=O)NO | true | CCC(CC)C(C)(C)CC | 167.23 | 38.212 | 0.4836 | 3 | 2 | 23 | 66.4 | |
CNC1=C(C)SN=C1C#N | CNc1c(C#N)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 153.21 | 41.1127 | 1.3649 | 4 | 1 | 17 | 48.71 |
CC1=CN=C(NC2CC2)S1 | Cc1cnc(NC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1csc(NC2CC2)n1 | 154.238 | 43.4957 | 2.02582 | 3 | 1 | 20 | 24.92 |
CCNN1C=C(O)C(Cl)=C1 | CCNn1cc(O)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 160.604 | 41.0085 | 1.4105 | 3 | 2 | 19 | 37.19 |
CCN(C(C)=N)S(C)(=O)=O | CCN(C(C)=N)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 164.23 | 40.6245 | 0.26507 | 3 | 1 | 22 | 61.23 | |
CC1=NSC2=C1C(=C)CO2 | C=C1COc2snc(C)c21 | false | CC1CCC2CCC(C)C12 | C=C1COc2sncc21 | 153.206 | 41.38 | 1.85712 | 3 | 0 | 17 | 22.12 |
OC1=C(Cl)C=NN=C1C#C | C#Cc1nncc(Cl)c1O | false | CCC1CCCC(C)C1C | c1ccnnc1 | 154.556 | 36.6418 | 0.8169 | 3 | 1 | 13 | 46.01 |
CNC(=S)N(O)C(C)C=C | C=CC(C)N(O)C(=S)NC | false | CCC(C)C(C)C(C)CC | 160.242 | 44.9422 | 0.7564 | 2 | 2 | 22 | 35.5 | |
C1CC2C(N1)C1=NSC=C21 | c1snc2c1C1CCNC21 | false | C1CC2C(C1)C1CCCC21 | c1snc2c1C1CCNC21 | 152.222 | 40.2157 | 1.2747 | 3 | 1 | 18 | 24.92 |
NN1CCOC(=C)NC1=S | C=C1NC(=S)N(N)CCO1 | false | CC1CCCC(C)C(C)C1 | C=C1NC(=S)NCCO1 | 159.214 | 41.7191 | -0.462 | 3 | 2 | 19 | 50.52 |
CC(NS(=O)(=O)C=C)=NO | C=CS(=O)(=O)NC(C)=NO | false | CCC(C)CC(C)(C)CC | 164.186 | 37.148 | -0.1431 | 4 | 2 | 18 | 78.76 | |
CS(=O)(=O)C1CCC=CO1 | CS(=O)(=O)C1CCC=CO1 | true | CC(C)(C)C1CCCCC1 | C1=COCCC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC1C2OC(C=C2)S1(=O)=O | CC1C2C=CC(O2)S1(=O)=O | false | CC1C2CCC(C2)C1(C)C | O=S1(=O)CC2C=CC1O2 | 160.194 | 36.1828 | 0.0844 | 3 | 0 | 18 | 43.37 |
C#CC1ON=C2SNC=C12 | C#CC1ON=C2SNC=C21 | false | CCC1CCC2CCCC12 | C1=C2CON=C2SN1 | 152.178 | 39.9507 | 0.4672 | 4 | 1 | 14 | 33.62 |
CN1SC(C)=C(C#N)C1=O | Cc1sn(C)c(=O)c1C#N | false | CCC1C(C)CC(C)C1C | O=c1ccs[nH]1 | 154.194 | 39.012 | 0.6269 | 4 | 0 | 16 | 45.79 |
C=CS(=O)(=O)COCC#N | C=CS(=O)(=O)COCC#N | true | CCCCCC(C)(C)CC | 161.182 | 35.5488 | 0.04238 | 4 | 0 | 17 | 67.16 | |
CNC(=S)N(CC#N)N=C | C=NN(CC#N)C(=S)NC | false | CCCC(CC)C(C)CC | 156.214 | 43.5257 | -0.06812 | 3 | 1 | 18 | 51.42 | |
CCOC1=CC=CC=C1Cl | CCOc1ccccc1Cl | false | CCCC1CCCCC1C | c1ccccc1 | 156.612 | 42.621 | 2.7387 | 1 | 0 | 19 | 9.23 |
CS(=O)(=O)OCC(O)C#C | C#CC(O)COS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 164.182 | 35.6356 | -1.0433 | 4 | 1 | 18 | 63.6 | |
ClC1=CNC2=C1C(=N)NC2 | N=C1NCc2[nH]cc(Cl)c21 | false | CC1CCC2CCC(C)C12 | N=C1NCc2[nH]ccc21 | 155.588 | 39.4711 | 1.09667 | 1 | 3 | 16 | 51.67 |
CN(C)C1=NC(=CS1)C#C | C#Cc1csc(N(C)C)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 152.222 | 44.376 | 1.1904 | 3 | 0 | 18 | 16.13 |
CCC(=C)NC(=S)NC=C | C=CNC(=S)NC(=C)CC | false | CCCC(C)CC(C)CC | 156.254 | 48.4974 | 1.5177 | 1 | 2 | 22 | 24.06 | |
CCS(=O)(=O)OC1CNC1 | CCS(=O)(=O)OC1CNC1 | true | CCC(C)(C)CC1CCC1 | C1CNC1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
OCC1=NSN=C1CC=C | C=CCc1nsnc1CO | false | CCCC1CCCC1CC | c1cnsn1 | 156.21 | 39.7328 | 0.7589 | 4 | 1 | 18 | 46.01 |
CN1CC(N)CNS1(=O)=O | CN1CC(N)CNS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)NCCCN1 | 165.218 | 37.5279 | -1.9065 | 3 | 2 | 21 | 75.43 |
CC(=C)C1=C(N=CS1)C#C | C#Cc1ncsc1C(=C)C | false | CCC1CCCC1C(C)C | c1cscn1 | 149.218 | 44.757 | 2.1575 | 2 | 0 | 17 | 12.89 |
CC(C)ON(C)S(C)(=O)=O | CC(C)ON(C)S(C)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 167.23 | 38.8278 | 0.2178 | 3 | 0 | 23 | 46.61 | |
O=C1C=NSN1C1CCC1 | O=c1cnsn1C1CCC1 | false | CC1CCCC1C1CCC1 | O=c1cnsn1C1CCC1 | 156.21 | 39.262 | 1.0298 | 4 | 0 | 18 | 34.89 |
CCC1=C(Cl)C=C(O)N1O | CCc1c(Cl)cc(O)n1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 161.588 | 37.6693 | 1.6468 | 3 | 2 | 18 | 45.39 |
CN=C1N=COC(N)=C1Cl | CN=c1ncoc(N)c1Cl | false | CCC1CCCC(C)C1C | N=c1ccocn1 | 159.576 | 37.4124 | 0.4407 | 4 | 1 | 16 | 64.41 |
CC(=C)N(C=C)C(=S)NN | C=CN(C(=C)C)C(=S)NN | false | CCC(C)C(CC)C(C)C | 157.242 | 46.7711 | 0.7137 | 2 | 2 | 21 | 41.29 | |
C=C1C2OCC2CS1(=O)=O | C=C1C2OCC2CS1(=O)=O | true | CC1C2CCC2CC1(C)C | C=C1C2OCC2CS1(=O)=O | 160.194 | 36.1568 | -0.0565 | 3 | 0 | 18 | 43.37 |
N=CN1CCC2=C1C=CS2 | N=CN1CCc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCN2 | 152.222 | 44.1527 | 1.71767 | 2 | 1 | 18 | 27.09 |
CC12CCC1OCS2(=O)=O | CC12CCC1OCS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)COC2CCC21 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 43.37 |
CC1CC1NC(=S)NC=O | CC1CC1NC(=S)NC=O | true | CCCC(C)CC1CC1C | C1CC1 | 158.226 | 42.5024 | 0.0153 | 2 | 2 | 20 | 41.13 |
CNC(=S)N(NC=O)C=C | C=CN(NC=O)C(=S)NC | false | CCCC(CC)C(C)CC | 159.214 | 42.8934 | -0.4028 | 2 | 2 | 19 | 44.37 | |
CC(CC(C)=O)S(C)(=O)=O | CC(=O)CC(C)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 164.226 | 39.6038 | 0.3986 | 3 | 0 | 22 | 51.21 | |
NC1=CN=C(CCC#N)S1 | N#CCCc1ncc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.21 | 40.4604 | 1.18148 | 4 | 1 | 17 | 62.7 |
CCOC1=C(Cl)C(N)=CN1 | CCOc1[nH]cc(N)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 160.604 | 41.3841 | 1.649 | 2 | 2 | 19 | 51.04 |
O=S1(=O)C=CC2C(C#C)C12 | C#CC1C2C=CS(=O)(=O)C12 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)C=CC2CC21 | 154.19 | 37.6608 | 0.1763 | 2 | 0 | 16 | 34.14 |
NC(=S)N1NC(C=C1)C#C | C#CC1C=CN(C(N)=S)N1 | false | CCC1CCC(C(C)C)C1 | C1=CNNC1 | 153.21 | 43.5211 | -0.4343 | 2 | 2 | 17 | 41.29 |
CC1=NC(=CO1)S(C)(=O)=O | Cc1nc(S(C)(=O)=O)co1 | false | CC1CCC(C(C)(C)C)C1 | c1cocn1 | 161.182 | 34.3498 | 0.38652 | 4 | 0 | 17 | 60.17 |
CC1(C)NC(=S)N(O)C=C1 | CC1(C)C=CN(O)C(=S)N1 | false | CC1CCC(C)(C)CC1C | S=C1NC=CCN1 | 158.226 | 42.5782 | 0.858 | 2 | 2 | 20 | 35.5 |
CC1C2(C)CC2NS1(=O)=O | CC1C2(C)CC2NS1(=O)=O | true | CC1C(C)(C)CC2CC21C | O=S1(=O)CC2CC2N1 | 161.226 | 38.0295 | 0.0865 | 2 | 1 | 21 | 46.17 |
NCC1C2COS(=O)(=O)N12 | NCC1C2COS(=O)(=O)N12 | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)OCC2CN21 | 164.186 | 33.3412 | -1.7271 | 4 | 1 | 18 | 72.4 |
C=C1OC2CC2NS1(=O)=O | C=C1OC2CC2NS1(=O)=O | true | CC1CC2CC2CC1(C)C | C=C1OC2CC2NS1(=O)=O | 161.182 | 34.4735 | -0.4519 | 3 | 1 | 17 | 55.4 |
O=C1SN2CC(C#C)C2=N1 | C#CC1Cn2sc(=O)nc21 | false | CCC1CC2CC(C)CC12 | O=c1nc2n(s1)CC2 | 152.178 | 37.948 | 0.0352 | 4 | 0 | 14 | 34.89 |
CC1=CC(OCC=O)=NS1 | Cc1cc(OCC=O)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 157.194 | 38.41 | 1.02922 | 4 | 0 | 17 | 39.19 |
CC(=C)CNS(=O)(=O)CN | C=C(C)CNS(=O)(=O)CN | false | CCC(C)(C)CCC(C)C | 164.23 | 40.7909 | -0.6019 | 3 | 2 | 22 | 72.19 | |
OS(=O)(=O)C1=NNCCC1 | O=S(=O)(O)C1=NNCCC1 | false | CC(C)(C)C1CCCCC1 | C1=NNCCC1 | 164.186 | 36.2203 | -0.4289 | 4 | 2 | 18 | 78.76 |
CC1C(=C)CN(N)S1(=O)=O | C=C1CN(N)S(=O)(=O)C1C | false | CC1CC(C)C(C)(C)C1C | C=C1CNS(=O)(=O)C1 | 162.214 | 38.4152 | -0.5498 | 3 | 1 | 20 | 63.4 |
CC1CN(N2CC2)S1(=O)=O | CC1CN(N2CC2)S1(=O)=O | true | CC1CC(C2CC2)C1(C)C | O=S1(=O)CCN1N1CC1 | 162.214 | 36.6608 | -0.7491 | 3 | 0 | 20 | 40.39 |
NC1C2CC1C1=NSN=C21 | NC1C2CC1c1nsnc12 | false | CC1C2CC1C1CCCC21 | C1C2CC1c1nsnc12 | 153.21 | 37.9834 | 0.4499 | 4 | 1 | 17 | 51.8 |
CC1=NNS(=O)(=O)C1(C)O | CC1=NNS(=O)(=O)C1(C)O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CC=NN1 | 164.186 | 35.7883 | -0.9962 | 4 | 2 | 18 | 78.76 |
ClC1=CON=C1CC1CC1 | Clc1conc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CC2)no1 | 157.6 | 37.941 | 2.2805 | 2 | 0 | 18 | 26.03 |
S=C1NC2CC2C2CC2N1 | S=C1NC2CC2C2CC2N1 | true | CC1CC2CC2C2CC2C1 | S=C1NC2CC2C2CC2N1 | 154.238 | 42.6594 | 0.2411 | 1 | 2 | 20 | 24.06 |
NC=C(C#N)C1=CSC=C1 | N#CC(=CN)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 150.206 | 42.0964 | 1.57128 | 3 | 1 | 16 | 49.81 |
OCC1=C(CC#N)N=CS1 | N#CCc1ncsc1CO | false | CCCC1CCCC1CC | c1cscn1 | 154.194 | 37.3538 | 0.70148 | 4 | 1 | 16 | 56.91 |
NCCCC1=NC(O)=CS1 | NCCCc1nc(O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 158.226 | 41.1542 | 0.74 | 4 | 2 | 20 | 59.14 |
ClC1=CN(C=C1)C(=N)C#N | N#CC(=N)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 153.572 | 38.1797 | 1.49045 | 3 | 1 | 14 | 52.57 |
CCNC(=S)NOCC#C | C#CCONC(=S)NCC | false | CCCCCC(C)CCC | 158.226 | 44.1954 | 0.0352 | 2 | 2 | 20 | 33.29 | |
C=C1CCC=CNC(=S)N1 | C=C1CCC=CNC(=S)N1 | true | CC1CCCCCC(C)C1 | C=C1CCC=CNC(=S)N1 | 154.238 | 46.3834 | 1.2717 | 1 | 2 | 20 | 24.06 |
C=CC1=C2SC=CC2=CS1 | C=Cc1scc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2s1 | 166.27 | 49.793 | 3.6058 | 2 | 0 | 16 | 0 |
CC1CN1C1=NSC(C)=N1 | Cc1nc(N2CC2C)ns1 | false | CC1CCC(C2CC2C)C1 | c1nc(N2CC2)ns1 | 155.226 | 41.454 | 1.05502 | 4 | 0 | 19 | 28.79 |
CC1C(C)C2=CSC(=N)N12 | CC1c2csc(=N)n2C1C | false | CC1CCC2C(C)C(C)C12 | N=c1scc2n1CC2 | 154.238 | 41.2897 | 1.70717 | 3 | 1 | 20 | 28.78 |
O=C1C=CNC(=S)NC=N1 | O=C1C=CNC(=S)NC=N1 | true | CC1CCCC(C)CCC1 | O=C1C=CNC(=S)NC=N1 | 155.182 | 41.5084 | -0.4673 | 2 | 2 | 15 | 53.49 |
CC1=C(CC#N)SC(N)=C1 | Cc1cc(N)sc1CC#N | false | CCCC1CC(C)CC1C | c1ccsc1 | 152.222 | 42.7854 | 1.7048 | 3 | 1 | 18 | 49.81 |
C=C1CC2=C(C=NS2)C1=O | C=C1Cc2sncc2C1=O | false | CC1CC2CCCC2C1C | C=C1Cc2sncc2C1=O | 151.19 | 39.2885 | 1.4381 | 3 | 0 | 15 | 29.96 |
O=CN=C1NC(=S)N2CC12 | O=CN=C1NC(=S)N2CC12 | true | CCCC1CC(C)C2CC12 | N=C1NC(=S)N2CC12 | 155.182 | 39.7267 | -0.8864 | 2 | 1 | 15 | 44.47 |
ON1CC=C(NC1=S)C#C | C#CC1=CCN(O)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 154.194 | 41.1422 | 0.0828 | 2 | 2 | 16 | 35.5 |
ON1CC2=C(SC=C2)C1=N | N=C1c2sccc2CN1O | false | CC1CC2CCCC2C1C | N=C1NCc2ccsc21 | 154.194 | 38.4772 | 1.27827 | 3 | 2 | 16 | 47.32 |
S=C1NCC(N1)C=CC#N | N#CC=CC1CNC(=S)N1 | false | CCCCC1CCC(C)C1 | S=C1NCCN1 | 153.21 | 42.2774 | -0.08752 | 2 | 2 | 17 | 47.85 |
CC1CN1C1=C(O)C=NS1 | CC1CN1c1sncc1O | false | CC1CCCC1C1CC1C | c1cc(N2CC2)sn1 | 156.21 | 40.5868 | 1.0572 | 4 | 1 | 18 | 36.13 |
OCC1=C(Cl)C(=NN1)C#C | C#Cc1n[nH]c(CO)c1Cl | false | CCC1CCC(CC)C1C | c1cn[nH]c1 | 156.572 | 37.4555 | 0.5367 | 2 | 2 | 15 | 48.91 |
CN(C)N(C=C)S(C)(=O)=O | C=CN(N(C)C)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 164.23 | 40.5668 | -0.1319 | 3 | 0 | 22 | 40.62 | |
O=CC1=NC2=C(CCN2)S1 | O=Cc1nc2c(s1)CCN2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCN2 | 154.194 | 39.6952 | 0.9236 | 4 | 1 | 16 | 41.99 |
NC(C=C)S(=O)(=O)NC=N | C=CC(N)S(=O)(=O)NC=N | false | CCCC(C)(C)C(C)CC | 163.202 | 39.0116 | -1.01633 | 4 | 3 | 19 | 96.04 | |
NC1=C(NCCO)SC=C1 | Nc1ccsc1NCCO | false | CCCCC1CCCC1C | c1ccsc1 | 158.226 | 44.3069 | 0.7345 | 4 | 3 | 20 | 58.28 |
CNC1=CSC(C#N)=C1O | CNc1csc(C#N)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 154.194 | 40.2455 | 1.36708 | 4 | 2 | 16 | 56.05 |
CC1=CS(=O)(=O)N(C1)C=C | C=CN1CC(C)=CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCN1 | 159.21 | 39.5798 | 0.6791 | 2 | 0 | 19 | 37.38 |
CN(CC#C)C(=S)N1CC1 | C#CCN(C)C(=S)N1CC1 | false | CCCC(C)C(C)C1CC1 | C1CN1 | 154.238 | 45.634 | 0.1519 | 1 | 0 | 20 | 6.25 |
OCC12CC(C1)CS2(=O)=O | O=S1(=O)CC2CC1(CO)C2 | false | CCC12CC(CC1(C)C)C2 | O=S1(=O)CC2CC1C2 | 162.21 | 36.3276 | -0.4441 | 3 | 1 | 20 | 54.37 |
COC=C(C)C1=CN=CS1 | COC=C(C)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.222 | 42.774 | 2.1503 | 3 | 0 | 19 | 22.12 |
CN1C(=C)C(=O)CNC1=S | C=C1C(=O)CNC(=S)N1C | false | CC1CCC(C)C(C)C1C | C=C1NC(=S)NCC1=O | 156.21 | 42.5107 | -0.1109 | 2 | 1 | 18 | 32.34 |
CNS(=O)(=O)CNN=CC | CC=NNCS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 165.218 | 40.1482 | -0.9116 | 4 | 2 | 21 | 70.56 | |
COCC1=CC(O)=C(C)S1 | COCc1cc(O)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 158.222 | 41.4338 | 1.90852 | 3 | 1 | 20 | 29.46 |
NN1C(CCS1(=O)=O)C=C | C=CC1CCS(=O)(=O)N1N | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCCN1 | 162.214 | 38.4152 | -0.5498 | 3 | 1 | 20 | 63.4 |
NCC1=C(N=NS1)C1CO1 | NCc1snnc1C1CO1 | false | CCC1CCCC1C1CC1 | c1snnc1C1CO1 | 157.198 | 36.4934 | 0.0681 | 5 | 1 | 17 | 64.33 |
OC1=CSN=C1CNN=C | C=NNCc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 157.198 | 40.1675 | 0.5539 | 5 | 2 | 17 | 57.51 |
CC(C)(CC#N)NC(N)=S | CC(C)(CC#N)NC(N)=S | true | CCCC(C)(C)CC(C)C | 157.242 | 44.2301 | 0.51188 | 2 | 2 | 21 | 61.84 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.