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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CC2(CCC2)NC1=S | CN1CC2(CCC2)NC1=S | true | CC1CC2(CCC2)CC1C | S=C1NCC2(CCC2)N1 | 156.254 | 44.9457 | 0.729 | 1 | 1 | 22 | 15.27 |
CC12CN1C(=S)NC2CN | CC12CN1C(=S)NC2CN | true | CCC1CC(C)C2CC12C | S=C1NCC2CN12 | 157.242 | 43.6871 | -0.7239 | 2 | 2 | 21 | 41.06 |
CCC=CC1=CSC(C)=N1 | CCC=Cc1csc(C)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.25 | 46.176 | 2.87472 | 2 | 0 | 21 | 12.89 |
CNN=C1C=CNC=C1Cl | CNN=c1cc[nH]cc1Cl | false | CCCC1CCCCC1C | N=c1cc[nH]cc1 | 157.604 | 40.4254 | 0.7032 | 2 | 2 | 18 | 40.18 |
C=CN1SC(=O)N=C1C#C | C#Cc1nc(=O)sn1C=C | false | CCC1CC(C)CC1CC | O=c1nc[nH]s1 | 152.178 | 40.696 | 0.3866 | 4 | 0 | 14 | 34.89 |
CNC(=O)C1=C(N)SC=C1 | CNC(=O)c1ccsc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.21 | 42.1216 | 0.6899 | 3 | 2 | 18 | 55.12 |
CCNC1=CSN(N)C1=O | CCNc1csn(N)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 159.214 | 42.8931 | 0.0554 | 5 | 2 | 19 | 60.05 |
CN(CC#C)S(=O)(=O)NN | C#CCN(C)S(=O)(=O)NN | false | CCCC(C)C(C)(C)CC | 163.202 | 37.7059 | -1.7405 | 3 | 2 | 19 | 75.43 | |
CC1NN(CC1=O)C(N)=S | CC1NN(C(N)=S)CC1=O | false | CC(C)C1CC(C)C(C)C1 | O=C1CNNC1 | 159.214 | 41.0961 | -0.9922 | 3 | 2 | 19 | 58.36 |
CC1=NC(=CS1)C(O)C=C | C=CC(O)c1csc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.222 | 42.0078 | 1.67092 | 3 | 1 | 19 | 33.12 |
N=C1NCS(=O)(=O)OC=C1 | N=C1C=COS(=O)(=O)CN1 | false | CC1CCCC(C)(C)CC1 | N=C1C=COS(=O)(=O)CN1 | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
CC1=C2C(=C)COC2=NS1 | C=C1COc2nsc(C)c21 | false | CC1CCC2CCC(C)C12 | C=C1COc2nscc21 | 153.206 | 41.38 | 1.85712 | 3 | 0 | 17 | 22.12 |
CN=C1SN(C)C(=N1)C#N | CN=c1nc(C#N)n(C)s1 | false | CCC1CC(C)C(CC)C1 | N=c1nc[nH]s1 | 154.198 | 37.287 | -0.11622 | 5 | 0 | 16 | 53.97 |
CC(=O)CC1=CC(=O)SN1 | CC(=O)Cc1cc(=O)s[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1cc[nH]s1 | 157.194 | 39.3247 | 0.5679 | 3 | 1 | 17 | 49.93 |
CC1=NC(CCC#C)=NS1 | C#CCCc1nsc(C)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 152.222 | 41.8 | 1.41232 | 3 | 0 | 18 | 25.78 |
CNN(C)C(=S)N(C)C=O | CNN(C)C(=S)N(C)C=O | true | CCC(C)C(C)C(C)CC | 161.23 | 43.2477 | -0.5743 | 3 | 1 | 21 | 35.58 | |
C=CN=C1N=CNS1(=O)=O | C=CN=C1N=CNS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1N=CNS1(=O)=O | 159.17 | 38.1795 | -0.5528 | 3 | 1 | 15 | 70.89 |
CCCCC1=NSC(C)=C1 | CCCCc1cc(C)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 155.266 | 45.463 | 2.79412 | 2 | 0 | 23 | 12.89 |
CN1N=CSC1=NCC=C | C=CCN=c1scnn1C | false | CCCCC1CCCC1C | N=c1[nH]ncs1 | 155.226 | 41.712 | 0.5683 | 4 | 0 | 19 | 30.18 |
COC1=CNC(=S)NN=C1 | COC1=CNC(=S)NN=C1 | true | CCC1CCCC(C)CC1 | S=C1NC=CC=NN1 | 157.198 | 42.4534 | -0.0623 | 3 | 2 | 17 | 45.65 |
CC=CC1=CSC(=C1)C#C | C#Cc1cc(C=CC)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 148.23 | 46.962 | 2.7625 | 1 | 0 | 18 | 0 |
CC1=C(N)SC=C1CCO | Cc1c(CCO)csc1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.238 | 44.2582 | 1.17352 | 3 | 2 | 21 | 46.25 |
CC1(COC1)C1=CC=NS1 | CC1(c2ccns2)COC1 | false | CC1(C2CCCC2)CCC1 | c1cc(C2COC2)sn1 | 155.222 | 40.285 | 1.431 | 3 | 0 | 19 | 22.12 |
OC1=CC(CCC#C)=CS1 | C#CCCc1csc(O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.218 | 43.1378 | 2.0195 | 2 | 1 | 18 | 20.23 |
CC(C)(C)C1=C(O)SC=N1 | CC(C)(C)c1ncsc1O | false | CC1CCCC1C(C)(C)C | c1cscn1 | 157.238 | 42.4788 | 2.1462 | 3 | 1 | 21 | 33.12 |
CNN=CS(=O)(=O)C1CC1 | CNN=CS(=O)(=O)C1CC1 | true | CCCCC(C)(C)C1CC1 | C1CC1 | 162.214 | 39.4935 | -0.2737 | 4 | 1 | 20 | 58.53 |
CC(=CCNC(N)=S)C#N | CC(C#N)=CCNC(N)=S | false | CCC(C)CCCC(C)C | 155.226 | 44.1581 | 0.28948 | 2 | 2 | 19 | 61.84 | |
O=S1(=O)CNC2=NNC=C12 | O=S1(=O)CNc2n[nH]cc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CNc2n[nH]cc21 | 159.17 | 34.2632 | -0.4336 | 4 | 2 | 15 | 74.85 |
CC(C=C)=CNC(=S)NN | C=CC(C)=CNC(=S)NN | false | CCC(C)CCC(C)CC | 157.242 | 47.0108 | 0.414 | 2 | 3 | 21 | 50.08 | |
CNC1=C(SC(=N)N1)C#N | CNc1[nH]c(=N)sc1C#N | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 154.198 | 38.7861 | 0.46905 | 4 | 3 | 16 | 75.46 |
O=S1(=O)OCC11NCC=C1 | O=S1(=O)OCC12C=CCN2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)OCC12C=CCN2 | 161.182 | 34.7455 | -0.7979 | 4 | 1 | 17 | 55.4 |
CN(CC#C)CS(O)(=O)=O | C#CCN(C)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 163.198 | 37.8786 | -0.6033 | 3 | 1 | 19 | 57.61 | |
C1CC2=C(CCO1)N=NS2 | C1Cc2nnsc2CCO1 | false | C1CCC2CCCC2CC1 | C1Cc2nnsc2CCO1 | 156.21 | 38.136 | 0.6533 | 4 | 0 | 18 | 35.01 |
CC1=NN=C(S1)C=CCO | Cc1nnc(C=CCO)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 156.21 | 40.7658 | 0.85202 | 4 | 1 | 18 | 46.01 |
C=CC1=C2SC=CN2N=C1 | C=Cc1cnn2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccn2n1 | 150.206 | 43.16 | 2.0388 | 3 | 0 | 16 | 17.3 |
ClC1=C(Cl)C(=O)C=CC=C1 | O=c1ccccc(Cl)c1Cl | false | CC1CCCCC(C)C1C | O=c1cccccc1 | 175.014 | 42.732 | 2.3536 | 1 | 0 | 14 | 17.07 |
NC(=O)C1=NC=CS1(=O)=O | NC(=O)C1=NC=CS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=CN=C1 | 160.154 | 34.6892 | -1.2302 | 4 | 1 | 14 | 89.59 |
CNC=NC1=C(C)SN=C1 | CNC=Nc1cnsc1C | false | CCCCC1CCCC1C | c1cnsc1 | 155.226 | 44.0627 | 1.33072 | 3 | 1 | 19 | 37.28 |
CC1CNNC(=S)N(C)O1 | CC1CNNC(=S)N(C)O1 | true | CC1CCCC(C)C(C)C1 | S=C1NNCCON1 | 161.23 | 42.0464 | -0.369 | 3 | 2 | 21 | 36.53 |
CNCC1=C(C)C(C)=CS1 | CNCc1scc(C)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 155.266 | 46.5567 | 2.08434 | 2 | 1 | 23 | 12.03 |
CN1CCC2=C(N)SN=C12 | CN1CCc2c1nsc2N | false | CC1CCC2C(C)CCC12 | c1snc2c1CCN2 | 155.226 | 43.5004 | 0.7176 | 4 | 1 | 19 | 42.15 |
OC1CCC1C1=CSN=N1 | OC1CCC1c1csnn1 | false | CC1CCC1C1CCCC1 | c1snnc1C1CCC1 | 156.21 | 37.8908 | 0.7764 | 4 | 1 | 18 | 46.01 |
CC1=CN(CC=O)C(=N)S1 | Cc1cn(CC=O)c(=N)s1 | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 156.21 | 38.9647 | 0.53639 | 4 | 1 | 18 | 45.85 |
NCCOC1=CN=C(N)S1 | NCCOc1cnc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 159.214 | 41.0758 | 0.0628 | 5 | 2 | 19 | 74.16 |
CNC1=C(SC(N)=N1)C#C | C#Cc1sc(N)nc1NC | false | CCC1CC(C)CC1CC | c1cscn1 | 153.21 | 44.0081 | 0.7483 | 4 | 2 | 17 | 50.94 |
CC1=NC(CCCO)=CS1 | Cc1nc(CCCO)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.238 | 42.2578 | 1.37642 | 3 | 1 | 21 | 33.12 |
CNC=NC1=CSC=C1N | CNC=Nc1cscc1N | false | CCCCC1CCCC1C | c1ccsc1 | 155.226 | 45.9431 | 1.2095 | 3 | 2 | 19 | 50.41 |
CC1C2CC2NCS1(=O)=O | CC1C2CC2NCS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)CNC2CC2C1 | 161.226 | 38.2795 | -0.2611 | 3 | 1 | 21 | 46.17 |
OC1CNC1C1=CC=CS1 | OC1CNC1c1cccs1 | false | CC1CCC1C1CCCC1 | c1csc(C2CCN2)c1 | 155.222 | 41.0695 | 0.7533 | 3 | 2 | 19 | 32.26 |
CC(=O)N1SC(C=C1)=NN | CC(=O)n1ccc(=NN)s1 | false | CCC1CCC(C(C)C)C1 | N=c1cc[nH]s1 | 157.198 | 38.3599 | -0.0159 | 5 | 1 | 17 | 60.38 |
CCNC1=CSN(O)C1=N | CCNc1csn(O)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 159.214 | 39.5119 | 0.69817 | 5 | 3 | 19 | 61.04 |
CC(NC1=CSN=C1)C=C | C=CC(C)Nc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 154.238 | 45.3957 | 2.1295 | 3 | 1 | 20 | 24.92 |
COCC1CS(=O)(=O)C=C1 | COCC1C=CS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 162.21 | 38.2928 | 0.1911 | 3 | 0 | 20 | 43.37 |
CC1=NSC(=C1)C(=O)C=C | C=CC(=O)c1cc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 153.206 | 41.3785 | 1.82022 | 3 | 0 | 17 | 29.96 |
CC(C)N=C1SN=CN1O | CC(C)N=c1sncn1O | false | CC(C)CC1CCCC1C | N=c1[nH]cns1 | 159.214 | 37.9875 | 0.491 | 5 | 1 | 19 | 50.41 |
CC(=N)N1C=C(O)SC1=N | CC(=N)n1cc(O)sc1=N | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 157.198 | 38.6272 | 0.57994 | 5 | 3 | 17 | 72.86 |
CCNC1=NSC(C=O)=C1 | CCNc1cc(C=O)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 156.21 | 41.6652 | 1.3874 | 4 | 1 | 18 | 41.99 |
CC1=NC=CC2=CSC=C12 | Cc1nccc2cscc12 | false | CC1CCCC2CCCC12 | c1cc2cscc2cn1 | 149.218 | 44.357 | 2.60472 | 2 | 0 | 17 | 12.89 |
CC1=CC2=C(NCCC2)S1 | Cc1cc2c(s1)NCCC2 | false | CC1CC2CCCCC2C1 | c1cc2c(s1)NCCC2 | 153.25 | 45.8667 | 2.41462 | 2 | 1 | 21 | 12.03 |
NC1CCNC2=C1SC=N2 | NC1CCNc2ncsc21 | false | CC1CCCC2CCCC12 | c1nc2c(s1)CCCN2 | 155.226 | 42.1491 | 0.9585 | 4 | 2 | 19 | 50.94 |
OC1COC1S(=O)(=O)C=C | C=CS(=O)(=O)C1OCC1O | false | CCC(C)(C)C1CCC1C | C1COC1 | 164.182 | 34.8636 | -0.7381 | 4 | 1 | 18 | 63.6 |
CCC#CC1=C(Cl)C=NO1 | CCC#Cc1oncc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 155.584 | 38.682 | 2.0895 | 2 | 0 | 16 | 26.03 |
ClC1=CN=C2OCOC2=C1 | Clc1cnc2c(c1)OCO2 | false | CC1CCC2CCCC2C1 | c1cnc2c(c1)OCO2 | 157.556 | 35.37 | 1.4637 | 3 | 0 | 14 | 31.35 |
CC1(N)CNNS(=O)(=O)C1 | CC1(N)CNNS(=O)(=O)C1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)CCCNN1 | 165.218 | 37.5176 | -1.8586 | 4 | 3 | 21 | 84.22 |
C1NN=CCC2=C1C=CS2 | C1=NNCc2ccsc2C1 | false | C1CCC2CCCC2CC1 | C1=NNCc2ccsc2C1 | 152.222 | 43.3547 | 1.3796 | 3 | 1 | 18 | 24.39 |
OC1=CC(Cl)=CC(=N)C=N1 | N=c1cnc(O)cc(Cl)c1 | false | CC1CCC(C)CC(C)C1 | N=c1ccccnc1 | 156.572 | 36.7665 | 0.92007 | 3 | 2 | 15 | 56.97 |
CC=C1OS(=O)(=O)C=C1N | CC=C1OS(=O)(=O)C=C1N | true | CCC1CC(C)(C)CC1C | C=C1C=CS(=O)(=O)O1 | 161.182 | 36.0322 | 0.0503 | 4 | 1 | 17 | 69.39 |
NC1C2NC(=S)NC(=O)C12 | NC1C2NC(=S)NC(=O)C12 | true | CC1CC(C)C2C(C)C2C1 | O=C1NC(=S)NC2CC12 | 157.198 | 39.1298 | -1.6836 | 3 | 3 | 17 | 67.15 |
COC(C)(C)S(=O)(=O)C#N | COC(C)(C)S(=O)(=O)C#N | true | CCC(C)(C)C(C)(C)CC | 163.198 | 35.6208 | 0.26478 | 4 | 0 | 19 | 67.16 | |
CCNC1=NC(C=C)=NS1 | C=Cc1nsc(NCC)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 155.226 | 44.1637 | 1.6129 | 4 | 1 | 19 | 37.81 |
CCN=C1NC=C(S1)N=O | CCN=c1[nH]cc(N=O)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.198 | 40.2287 | 1.3947 | 4 | 1 | 17 | 57.58 |
CNC(=O)S(=O)(=O)C1CN1 | CNC(=O)S(=O)(=O)C1CN1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 164.186 | 35.1662 | -1.3301 | 4 | 2 | 18 | 85.18 |
NC1C2CC(C2)NS1(=O)=O | NC1C2CC(C2)NS1(=O)=O | true | CC1C2CC(C2)CC1(C)C | O=S1(=O)CC2CC(C2)N1 | 162.214 | 36.5429 | -1.0172 | 3 | 2 | 20 | 72.19 |
CC1(O)CC1S(=O)(=O)C=C | C=CS(=O)(=O)C1CC1(C)O | false | CCC(C)(C)C1CC1(C)C | C1CC1 | 162.21 | 38.1456 | 0.068 | 3 | 1 | 20 | 54.37 |
CC1=NN=NC2=CSC=C12 | Cc1nnnc2cscc12 | false | CC1CCCC2CCCC12 | c1nnnc2cscc12 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
N=C1CCCONC(=S)N1 | N=C1CCCONC(=S)N1 | true | CC1CCCCCC(C)C1 | N=C1CCCONC(=S)N1 | 159.214 | 41.7821 | 0.15317 | 3 | 3 | 19 | 57.14 |
C1C2CN3N=CSC3=NC12 | C1=NN2CC3CC3N=C2S1 | false | C1CC2CC3CC3CC2C1 | C1=NN2CC3CC3N=C2S1 | 153.21 | 42.119 | 0.7366 | 4 | 0 | 17 | 27.96 |
NC(=S)N(C1CC1)C1CC1 | NC(=S)N(C1CC1)C1CC1 | true | CC(C)C(C1CC1)C1CC1 | C1CC1NC1CC1 | 156.254 | 44.6684 | 0.8568 | 1 | 1 | 22 | 29.26 |
CC1=C2OCC(N)C2=NS1 | Cc1snc2c1OCC2N | false | CC1CCC2C(C)CCC12 | c1snc2c1OCC2 | 156.21 | 39.2744 | 0.84372 | 4 | 1 | 18 | 48.14 |
NCC1=C(N)COS1(=O)=O | NCC1=C(N)COS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCO1 | 164.186 | 35.1396 | -1.5246 | 5 | 2 | 18 | 95.41 |
CNCC1=C(C)SC(C)=C1 | CNCc1cc(C)sc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 155.266 | 46.5567 | 2.08434 | 2 | 1 | 23 | 12.03 |
CC1=C2C=C(O)SN2N=N1 | Cc1nnn2sc(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2cnnn2s1 | 155.182 | 37.2658 | 0.80482 | 5 | 1 | 15 | 50.42 |
CNC(=S)N(C)C=COC | CNC(=S)N(C)C=COC | true | CCCCC(C)C(C)CC | 160.242 | 45.5697 | 0.5401 | 2 | 1 | 22 | 24.5 | |
CC(CCN)C1=CN=CS1 | CC(CCN)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 156.254 | 44.2004 | 1.5954 | 3 | 1 | 22 | 38.91 |
OC(CS(=O)(=O)C#C)C=C | C#CS(=O)(=O)CC(O)C=C | false | CCC(C)CC(C)(C)CC | 160.194 | 38.8236 | -0.4612 | 3 | 1 | 18 | 54.37 | |
CNCC1=C2OCC2=NS1 | CNCc1snc2c1OC2 | false | CCCC1CCC2CCC12 | c1snc2c1OC2 | 156.21 | 39.2097 | 0.7549 | 4 | 1 | 18 | 34.15 |
OS(=O)(=O)C=CC#CC#C | C#CC#CC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 156.162 | 37.2976 | 0.0245 | 2 | 1 | 14 | 54.37 | |
C=CCN1C(=N)CNC1=S | C=CCN1C(=N)CNC1=S | true | CCCC1C(C)CCC1C | N=C1CNC(=S)N1 | 155.226 | 45.2304 | 0.33977 | 2 | 2 | 19 | 39.12 |
CC1=C2C(=O)SNC2=CS1 | Cc1scc2[nH]sc(=O)c12 | false | CC1CCC2CCC(C)C12 | O=c1s[nH]c2cscc12 | 171.246 | 45.0597 | 1.95952 | 3 | 1 | 15 | 32.86 |
CC(C=NO)C1=CC=CS1 | CC(C=NO)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 155.222 | 43.0125 | 2.3116 | 3 | 1 | 19 | 32.59 |
NC1=CNC2=C1SC(O)=C2 | Nc1c[nH]c2cc(O)sc12 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2[nH]1 | 154.194 | 42.2529 | 1.5172 | 3 | 3 | 16 | 62.04 |
CC1CON2C(=N)SC=C12 | CC1COn2c1csc2=N | false | CC1CCC2C(C)CCC12 | N=c1scc2n1OCC2 | 156.21 | 38.0257 | 0.57477 | 4 | 1 | 18 | 38.01 |
CC1C(CO)C1S(O)(=O)=O | CC1C(CO)C1S(=O)(=O)O | false | CCC1C(C)C1C(C)(C)C | C1CC1 | 166.198 | 35.0764 | -0.499 | 3 | 2 | 20 | 74.6 |
CC1CN2C(=N)SC=C2N1 | CC1Cn2c(csc2=N)N1 | false | CC1CC2CCC(C)C2C1 | N=c1scc2n1CCN2 | 155.226 | 41.2484 | 0.84307 | 4 | 2 | 19 | 40.81 |
ClC1=C(OC=C1)C(=C)C=O | C=C(C=O)c1occc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 156.568 | 38.816 | 2.1451 | 2 | 0 | 15 | 30.21 |
C=C1CS(=O)(=O)C(=C)C=C1 | C=C1C=CC(=C)S(=O)(=O)C1 | false | CC1CCC(C)C(C)(C)C1 | C=C1C=CC(=C)S(=O)(=O)C1 | 156.206 | 41.2068 | 1.0409 | 2 | 0 | 18 | 34.14 |
CCCCC1=NSC(=O)S1 | CCCCc1nsc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1scns1 | 175.278 | 44.873 | 1.9074 | 4 | 0 | 19 | 29.96 |
NC(=S)NN1C2CC=CC12 | NC(=S)NN1C2C=CCC21 | false | CC(C)CC1C2CCCC21 | C1=CC2NC2C1 | 155.226 | 43.0931 | -0.2527 | 2 | 2 | 19 | 41.06 |
CC(CO)N(N=C)C(N)=S | C=NN(C(N)=S)C(C)CO | false | CCC(C)C(CC)C(C)C | 161.23 | 44.7212 | -0.4716 | 3 | 2 | 21 | 61.85 | |
O=CCNCC1=NC=CS1 | O=CCNCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.21 | 39.8847 | 0.4316 | 4 | 1 | 18 | 41.99 |
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