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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC(CN)C1=CN=CS1 | CNC(CN)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 157.242 | 42.9691 | 0.3623 | 4 | 2 | 21 | 50.94 |
CC=CC1=CS(=O)(=O)CC1 | CC=CC1=CS(=O)(=O)CC1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
NCC1=COC(=O)C=C1Cl | NCc1coc(=O)cc1Cl | false | CCC1CCC(C)CC1C | O=c1cccco1 | 159.572 | 37.8794 | 0.7519 | 3 | 1 | 16 | 56.23 |
CCNN1CCCS1(=O)=O | CCNN1CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCN1 | 164.23 | 38.7865 | -0.4536 | 3 | 1 | 22 | 49.41 |
OC1CS(=O)(=O)OC11CC1 | O=S1(=O)CC(O)C2(CC2)O1 | false | CC1CC(C)(C)CC12CC2 | O=S1(=O)CCC2(CC2)O1 | 164.182 | 32.8436 | -0.7601 | 4 | 1 | 18 | 63.6 |
CC1=C(N)C2=C(S1)C=CN2 | Cc1sc2cc[nH]c2c1N | false | CC1CC2CCCC2C1C | c1cc2sccc2[nH]1 | 152.222 | 45.3251 | 2.12002 | 2 | 2 | 18 | 41.81 |
CC=C1OCC2=CSC=C12 | CC=C1OCc2cscc21 | false | CCC1CCC2CCCC12 | C=C1OCc2cscc21 | 152.218 | 42.759 | 2.6391 | 2 | 0 | 18 | 9.23 |
NCC1=C(OC=C)SN=N1 | C=COc1snnc1CN | false | CCCC1CCCC1CC | c1csnn1 | 157.198 | 38.6254 | 0.5191 | 5 | 1 | 17 | 61.03 |
CCC1(CCO1)S(N)(=O)=O | CCC1(S(N)(=O)=O)CCO1 | false | CCC1(C(C)(C)C)CCC1 | C1COC1 | 165.214 | 36.6982 | -0.1985 | 3 | 1 | 21 | 69.39 |
CS(=O)(=O)CNC1CNC1 | CS(=O)(=O)CNC1CNC1 | true | CC(C)(C)CCC1CCC1 | C1CNC1 | 164.23 | 39.5042 | -1.4501 | 4 | 2 | 22 | 58.2 |
CC1C(NS1(=O)=O)C(N)=N | CC1C(C(=N)N)NS1(=O)=O | false | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCN1 | 163.202 | 37.2196 | -1.38753 | 3 | 3 | 19 | 96.04 |
CCC1=CCS(=O)(=O)N1C | CCC1=CCS(=O)(=O)N1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CN1 | 161.226 | 39.9238 | 0.5555 | 2 | 0 | 21 | 37.38 |
CCC1CN(C=O)S1(=O)=O | CCC1CN(C=O)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 163.198 | 35.7688 | -0.4332 | 3 | 0 | 19 | 54.45 |
NC1=CN2OC=NC2=C1Cl | Nc1cn2ocnc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2ncon2c1 | 157.56 | 36.8804 | 1.1629 | 4 | 1 | 14 | 56.46 |
CCC(=N)NC(=S)N(C)C | CCC(=N)NC(=S)N(C)C | true | CCC(C)CC(C)C(C)C | 159.258 | 47.4384 | 0.80977 | 2 | 2 | 23 | 39.12 | |
CC(N)C(C)OS(C)(=O)=O | CC(N)C(C)OS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 167.23 | 39.0402 | -0.3017 | 4 | 1 | 23 | 69.39 | |
C1NN=COC2=C1N=CS2 | C1=NNCc2ncsc2O1 | false | C1CCC2CCCC2CC1 | C1=NNCc2ncsc2O1 | 155.182 | 38.0737 | 0.5684 | 5 | 1 | 15 | 46.51 |
C1CC1NN=C1SC=CS1 | c1csc(=NNC2CC2)s1 | false | C1CCC(CCC2CC2)C1 | c1csc(=NNC2CC2)s1 | 172.278 | 43.9167 | 1.3773 | 4 | 1 | 18 | 24.39 |
NCCC(=C)NS(N)(=O)=O | C=C(CCN)NS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 165.218 | 39.0543 | -1.358 | 3 | 3 | 21 | 98.21 | |
COCCS(=O)(=O)CC=O | COCCS(=O)(=O)CC=O | true | CCCCC(C)(C)CCC | 166.198 | 36.5938 | -0.7535 | 4 | 0 | 20 | 60.44 | |
CCN1C2C=CS(=O)(=O)C12 | CCN1C2C=CS(=O)(=O)C21 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)C=CC2NC21 | 159.21 | 38.0158 | -0.0413 | 3 | 0 | 19 | 37.15 |
COS(=O)(=O)C(N)CC=C | C=CCC(N)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 165.214 | 38.7182 | -0.1765 | 4 | 1 | 21 | 69.39 | |
CC(C=C)C=CS(O)(=O)=O | C=CC(C)C=CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 162.21 | 40.0496 | 1.21 | 2 | 1 | 20 | 54.37 | |
CS(=O)(=O)C#CC=CC#C | C#CC=CC#CS(C)(=O)=O | false | CCCCCCC(C)(C)C | 154.19 | 40.5928 | 0.1813 | 2 | 0 | 16 | 34.14 | |
NC1=NSN=C1C=CCO | Nc1nsnc1C=CCO | false | CCCCC1CCCC1C | c1cnsn1 | 157.198 | 40.4412 | 0.1258 | 5 | 2 | 17 | 72.03 |
O=C1C2CNS(=O)(=O)C1N2 | O=C1C2CNS(=O)(=O)C1N2 | true | CC1C2CCC(C)(C)C1C2 | O=C1C2CNS(=O)(=O)C1N2 | 162.17 | 32.6412 | -2.2136 | 4 | 2 | 16 | 75.27 |
CC=C1CC(=C)CS1(=O)=O | C=C1CC(=CC)S(=O)(=O)C1 | false | CCC1CC(C)CC1(C)C | C=C1CC(=C)S(=O)(=O)C1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
CCN1C=CC(Cl)=C1C#N | CCn1ccc(Cl)c1C#N | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 154.6 | 39.831 | 2.03308 | 2 | 0 | 17 | 28.72 |
C=COC1COS(=O)(=O)C1 | C=COC1COS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 52.6 |
C=CC1=C2C(=O)OC2=NS1 | C=Cc1snc2c1C(=O)O2 | false | CCC1CCC2CC(C)C12 | O=C1Oc2nscc21 | 153.162 | 37.1635 | 1.3187 | 4 | 0 | 13 | 39.19 |
O=CN1NCC2=C1N=CS2 | O=CN1NCc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CNN2 | 155.182 | 37.4967 | 0.1241 | 4 | 1 | 15 | 45.23 |
NC1=CSC2=C1C=C(O)S2 | Nc1csc2sc(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2s1 | 171.246 | 45.7792 | 2.2506 | 4 | 2 | 15 | 46.25 |
CC1=NC(OC=O)=C(C)S1 | Cc1nc(OC=O)c(C)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 157.194 | 38.28 | 1.29514 | 4 | 0 | 17 | 39.19 |
CNC(=S)NC(C=C)=CC | C=CC(=CC)NC(=S)NC | false | CCC(C)CC(CC)CC | 156.254 | 48.7474 | 1.1701 | 1 | 2 | 22 | 24.06 | |
NN=C1NC2=C(OC=C2)S1 | NN=c1[nH]c2ccoc2s1 | false | CCC1CC2CCCC2C1 | N=c1[nH]c2ccoc2s1 | 155.182 | 38.1921 | 0.5968 | 4 | 2 | 15 | 67.31 |
CCC=CC1=NC(N)=CS1 | CCC=Cc1nc(N)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 154.238 | 45.8514 | 2.1485 | 3 | 1 | 20 | 38.91 |
O=S1(=O)NC2CCC2CO1 | O=S1(=O)NC2CCC2CO1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)NC2CCC2CO1 | 163.198 | 34.5195 | -0.3704 | 3 | 1 | 19 | 55.4 |
CNN1SC(CO)=CC1=N | CNn1sc(CO)cc1=N | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 159.214 | 39.3712 | -0.30533 | 5 | 3 | 19 | 61.04 |
CC1N(C)NS(=O)(=O)C1=C | C=C1C(C)N(C)NS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1CNNS1(=O)=O | 162.214 | 38.4205 | -0.3316 | 3 | 1 | 20 | 49.41 |
NC1=NC(CCC#N)=NS1 | N#CCCc1nsc(N)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 154.198 | 38.2554 | 0.57648 | 5 | 1 | 16 | 75.59 |
CN1CC2=CSN=C2C1=N | CN1Cc2csnc2C1=N | false | CC1CC2CCCC2C1C | N=C1NCc2csnc21 | 153.21 | 40.4097 | 0.91387 | 3 | 1 | 17 | 39.98 |
CC=CN1SC(O)=CC1=O | CC=Cn1sc(O)cc1=O | false | CCCC1CC(C)CC1C | O=c1ccs[nH]1 | 157.194 | 41.2478 | 1.106 | 4 | 1 | 17 | 42.23 |
OC1=C(CC2CO2)SN=C1 | Oc1cnsc1CC1CO1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CO2)sn1 | 157.194 | 37.2228 | 0.79 | 4 | 1 | 17 | 45.65 |
CCC1=NC(=CS1)C1CO1 | CCc1nc(C2CO2)cs1 | false | CCC1CCC(C2CC2)C1 | c1nc(C2CO2)cs1 | 155.222 | 40.185 | 1.7768 | 3 | 0 | 19 | 25.42 |
CC#CCS(=O)(=O)C=NO | CC#CCS(=O)(=O)C=NO | true | CCCCC(C)(C)CCC | 161.182 | 37.5153 | -0.158 | 4 | 1 | 17 | 66.73 | |
COC1=C(N=NS1)N1CC1 | COc1snnc1N1CC1 | false | CCC1CCCC1C1CC1 | c1snnc1N1CC1 | 157.198 | 38.674 | 0.3667 | 5 | 0 | 17 | 38.02 |
CON1C2CC2CNC1=S | CON1C(=S)NCC2CC21 | false | CCC1C(C)CCC2CC21 | S=C1NCC2CC2N1 | 158.226 | 41.3437 | 0.1264 | 2 | 1 | 20 | 24.5 |
COCC1C=NNS1(=O)=O | COCC1C=NNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=NN1 | 164.186 | 36.2115 | -1.0798 | 4 | 1 | 18 | 67.76 |
NCC1=NC(O)=C(S1)C#C | C#Cc1sc(CN)nc1O | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 154.194 | 39.6052 | 0.2887 | 4 | 2 | 16 | 59.14 |
CC1CCNS(=O)(=O)NC1 | CC1CCNS(=O)(=O)NC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)NCCCCN1 | 164.23 | 38.7062 | -0.5498 | 2 | 2 | 22 | 58.2 |
CC1=CC(=N)N(CCO)S1 | Cc1cc(=N)n(CCO)s1 | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 158.226 | 39.9865 | 0.32979 | 4 | 2 | 20 | 49.01 |
NC(=S)N(O)CC#CC=C | C=CC#CCN(O)C(N)=S | false | CCCCCC(C)C(C)C | 156.21 | 43.2509 | 0.1106 | 2 | 2 | 18 | 49.49 | |
CCCCON(C)C(N)=S | CCCCON(C)C(N)=S | true | CCCCCC(C)C(C)C | 162.258 | 45.4084 | 0.8935 | 2 | 1 | 24 | 38.49 | |
CCCNC1=CC=C(O)S1 | CCCNc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.238 | 44.7645 | 2.2756 | 3 | 2 | 21 | 32.26 |
CC#CC1=C(C)SC=C1O | CC#Cc1c(O)csc1C | false | CCCC1C(C)CCC1C | c1ccsc1 | 152.218 | 43.2728 | 2.13352 | 2 | 1 | 18 | 20.23 |
NC(=S)N1CC2C(O)C2N1 | NC(=S)N1CC2C(O)C2N1 | true | CC(C)C1CC2C(C)C2C1 | C1NNC2CC12 | 159.214 | 39.9119 | -1.5905 | 3 | 3 | 19 | 61.52 |
CC1(N)C=CC2=NSC=C12 | CC1(N)C=Cc2nscc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2nscc2C1 | 152.222 | 42.6874 | 1.3438 | 3 | 1 | 18 | 38.91 |
CN(C)CC(=O)NC(N)=S | CN(C)CC(=O)NC(N)=S | true | CC(C)CC(C)CC(C)C | 161.23 | 43.4821 | -1.0922 | 3 | 2 | 21 | 58.36 | |
CNCC1=CC=NC=C1Cl | CNCc1ccncc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 156.616 | 42.0107 | 1.4544 | 2 | 1 | 19 | 24.92 |
CC(C)C1=CC(=NS1)C#N | CC(C)c1cc(C#N)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 152.222 | 40.918 | 2.13818 | 3 | 0 | 18 | 36.68 |
CCN=CN(N)S(C)(=O)=O | CCN=CN(N)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 165.218 | 39.9032 | -0.8301 | 4 | 1 | 21 | 75.76 | |
CCNS(=O)(=O)ON=CC | CC=NOS(=O)(=O)NCC | false | CCCCC(C)(C)CCC | 166.202 | 37.8475 | -0.137 | 4 | 1 | 20 | 67.76 | |
CNC=C(C)S(=O)(=O)NN | CNC=C(C)S(=O)(=O)NN | true | CCCC(C)C(C)(C)CC | 165.218 | 39.0596 | -1.1398 | 4 | 3 | 21 | 84.22 | |
OC(C1CC1)C1=NSN=C1 | OC(c1cnsn1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1nsnc1CC1CC1 | 156.21 | 37.5928 | 0.9815 | 4 | 1 | 18 | 46.01 |
CN1SN=C(CC=O)C1=N | Cn1snc(CC=O)c1=N | false | CCCC1CCC(C)C1C | N=c1cns[nH]1 | 157.198 | 36.7077 | -0.29753 | 5 | 1 | 17 | 58.74 |
CC1=NN(O)C2=C1SC=C2 | Cc1nn(O)c2ccsc12 | false | CC1CC(C)C2CCCC12 | c1cc2[nH]ncc2s1 | 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
N=CN1NCC2=C1SC=C2 | N=CN1NCc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)NNC2 | 153.21 | 42.4214 | 1.17977 | 3 | 2 | 17 | 39.12 |
COC1=C(O)C=NC=C1Cl | COc1c(O)cncc1Cl | false | CCC1C(C)CCCC1C | c1ccncc1 | 159.572 | 37.4638 | 1.4492 | 3 | 1 | 16 | 42.35 |
CC(=C)ON1SC=CC1=O | C=C(C)On1sccc1=O | false | CC(C)CC1CCCC1C | O=c1ccs[nH]1 | 157.194 | 39.973 | 0.872 | 4 | 0 | 17 | 31.23 |
CC1=C(NC(=N)S1)C1CN1 | Cc1sc(=N)[nH]c1C1CN1 | false | CC1CC(C)C(C2CC2)C1 | N=c1[nH]c(C2CN2)cs1 | 155.226 | 40.0051 | 0.50839 | 3 | 3 | 19 | 61.58 |
CC1=C2OC=COC2=CS1 | Cc1scc2c1OC=CO2 | false | CC1CCC2CCCCC12 | C1=COc2cscc2O1 | 154.19 | 39.452 | 2.29892 | 3 | 0 | 16 | 18.46 |
NS(=O)(=O)N(O)C(=C)C#C | C#CC(=C)N(O)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.17 | 34.7057 | -0.972 | 3 | 2 | 16 | 83.63 | |
CC=NN(C)CS(N)(=O)=O | CC=NN(C)CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 165.218 | 39.9032 | -0.8301 | 4 | 1 | 21 | 75.76 | |
CN1N=CC(=O)C(Cl)=C1C | Cc1c(Cl)c(=O)cnn1C | false | CC1CCC(C)C(C)C1C | O=c1cc[nH]nc1 | 158.588 | 39.225 | 0.74212 | 3 | 0 | 17 | 34.89 |
NC=C(CCO)S(N)(=O)=O | NC=C(CCO)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 166.202 | 37.0804 | -1.5426 | 4 | 3 | 20 | 106.41 | |
NC1CC1N=C1NC=CS1 | NC1CC1N=c1[nH]ccs1 | false | CC1CC1CC1CCCC1 | c1csc(=NC2CC2)[nH]1 | 155.226 | 40.6131 | 0.0765 | 3 | 2 | 19 | 54.17 |
CCCCOS(=O)(=O)CC | CCCCOS(=O)(=O)CC | true | CCCCCC(C)(C)CC | 166.242 | 40.3208 | 1.1528 | 3 | 0 | 24 | 43.37 | |
OC1C2(CC2)C=CS1(=O)=O | O=S1(=O)C=CC2(CC2)C1O | false | CC1C(C)(C)CCC12CC2 | O=S1(=O)C=CC2(CC2)C1 | 160.194 | 35.7336 | 0.0271 | 3 | 1 | 18 | 54.37 |
CCNC(C#N)S(C)(=O)=O | CCNC(C#N)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 162.214 | 37.9215 | -0.50982 | 4 | 1 | 20 | 69.96 | |
CC1CN1C1=NNSC1=O | CC1CN1c1n[nH]sc1=O | false | CC1CCCC1C1CC1C | O=c1s[nH]nc1N1CC1 | 157.198 | 39.5427 | 0.0399 | 4 | 1 | 17 | 48.76 |
CCC1=C(CC#N)N=CS1 | CCc1scnc1CC#N | false | CCCC1CCCC1CC | c1cscn1 | 152.222 | 40.809 | 1.77158 | 3 | 0 | 18 | 36.68 |
CC1=CC2=NSC=C2C1=O | CC1=Cc2nscc2C1=O | false | CC1CC2CCCC2C1C | O=C1C=Cc2nscc21 | 151.19 | 40.0955 | 1.7427 | 3 | 0 | 15 | 29.96 |
CNC(=S)N1OCCN=C1 | CNC(=S)N1C=NCCO1 | false | CCC(C)C1CCCCC1 | C1=NCCON1 | 159.214 | 42.8077 | -0.2338 | 3 | 1 | 19 | 36.86 |
O=S1(=O)CC2=CCC=C2N1 | O=S1(=O)CC2=CCC=C2N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2=CCC=C2N1 | 157.194 | 37.7055 | 0.1334 | 2 | 1 | 17 | 46.17 |
OCC(C=O)C1=CSC=C1 | O=CC(CO)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 156.206 | 40.2098 | 1.0229 | 3 | 1 | 18 | 37.3 |
CC(C)(C=O)C1=CSC=N1 | CC(C)(C=O)c1cscn1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 155.222 | 41.204 | 1.6196 | 3 | 0 | 19 | 29.96 |
NC1=C(Cl)C=C(CC#N)O1 | N#CCc1cc(Cl)c(N)o1 | false | CCCC1CC(C)C(C)C1 | c1ccoc1 | 156.572 | 37.4474 | 1.58128 | 3 | 1 | 15 | 62.95 |
CC1C(CO)NNS1(=O)=O | CC1C(CO)NNS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCNN1 | 166.202 | 35.527 | -1.8266 | 4 | 3 | 20 | 78.43 |
CC1=C2N(O)C=NC2=CS1 | Cc1scc2ncn(O)c12 | false | CC1CCC2CCC(C)C12 | c1nc2cscc2[nH]1 | 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
CC1CS(=O)(=O)C2CNC12 | CC1CS(=O)(=O)C2CNC12 | true | CC1CC(C)(C)C2CCC12 | O=S1(=O)CCC2NCC21 | 161.226 | 38.5295 | -0.6087 | 3 | 1 | 21 | 46.17 |
CNC1=COC(S1)=NN=C | C=NN=c1occ(NC)s1 | false | CCCC1CCC(CC)C1 | N=c1occs1 | 157.198 | 41.2437 | 0.8991 | 5 | 1 | 17 | 49.89 |
NC(=N)N1C=CC(Cl)=C1O | N=C(N)n1ccc(Cl)c1O | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 159.576 | 38.4189 | 0.58867 | 3 | 3 | 16 | 75.03 |
C1OC1C=CC1=NSN=N1 | C(=CC1CO1)c1nnsn1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CO1)c1nnsn1 | 155.182 | 36.478 | 0.3451 | 5 | 0 | 15 | 51.2 |
CN1C(C=CNC1=S)C#C | C#CC1C=CNC(=S)N1C | false | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 152.222 | 45.2577 | 0.3218 | 1 | 1 | 18 | 15.27 |
CN=CNN1SC=CC1=O | CN=CNn1sccc1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 157.198 | 42.3557 | 0.1114 | 4 | 1 | 17 | 46.39 |
CC(NCC=O)S(C)(=O)=O | CC(NCC=O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 165.214 | 38.3725 | -0.8345 | 4 | 1 | 21 | 63.24 | |
CNC1=C2OC=NC2=CS1 | CNc1scc2ncoc12 | false | CCC1CCC2CCCC12 | c1nc2cscc2o1 | 154.194 | 41.4327 | 1.931 | 4 | 1 | 16 | 38.06 |
CC=CC1=C(C)SC(=O)N1 | CC=Cc1[nH]c(=O)sc1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 155.222 | 44.3847 | 1.77792 | 2 | 1 | 19 | 32.86 |
CC1=CN=C(S1)C=CC=C | C=CC=Cc1ncc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 151.234 | 46.082 | 2.65072 | 2 | 0 | 19 | 12.89 |
CCCON1C=C(Cl)C=N1 | CCCOn1cc(Cl)cn1 | false | CCCCC1CCC(C)C1 | c1cn[nH]c1 | 160.604 | 38.975 | 1.3751 | 3 | 0 | 19 | 27.05 |
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