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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCNC1=NNSC1=O | CCCNc1n[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cn[nH]s1 | 159.214 | 41.5154 | 0.6533 | 4 | 2 | 19 | 57.78 |
C=CCC1CONC(=S)N1 | C=CCC1CONC(=S)N1 | true | CCCC1CCCC(C)C1 | S=C1NCCON1 | 158.226 | 43.4234 | 0.3404 | 2 | 2 | 20 | 33.29 |
NCC1=NC=C(S1)C1CN1 | NCc1ncc(C2CN2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(C2CN2)s1 | 155.226 | 40.7491 | 0.2461 | 4 | 2 | 19 | 60.85 |
CN=C1SC(N)=C(O)N1C | CN=c1sc(N)c(O)n1C | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 159.214 | 40.8542 | -0.0951 | 5 | 2 | 19 | 63.54 |
NN1C2C=CCC2S1(=O)=O | NN1C2C=CCC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)NC2C=CCC21 | 160.198 | 36.2792 | -0.7974 | 3 | 1 | 18 | 63.4 |
COCC(C)=CS(O)(=O)=O | COCC(C)=CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 166.198 | 37.1816 | 0.4244 | 3 | 1 | 20 | 63.6 | |
NCS(=O)(=O)N1OCC=C1 | NCS(=O)(=O)N1C=CCO1 | false | CCC(C)(C)C1CCCC1 | C1=CNOC1 | 164.186 | 34.9052 | -1.0067 | 4 | 1 | 18 | 72.63 |
CCN1CC(C)CS1(=O)=O | CCN1CC(C)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCCN1 | 163.242 | 40.1978 | 0.2878 | 2 | 0 | 23 | 37.38 |
CC#CC1=C(N)SN=C1N | CC#Cc1c(N)nsc1N | false | CCCC1C(C)CCC1C | c1cnsc1 | 153.21 | 43.4908 | 0.6789 | 4 | 2 | 17 | 64.93 |
C=C(OC=O)C1=CN=CS1 | C=C(OC=O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.178 | 38.297 | 1.2868 | 4 | 0 | 15 | 39.19 |
CC#CC1=CSC(CO)=C1 | CC#Cc1csc(CO)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.218 | 42.7938 | 1.6118 | 2 | 1 | 18 | 20.23 |
CCCN(C(C)=O)C(N)=S | CCCN(C(C)=O)C(N)=S | true | CCCC(C(C)C)C(C)C | 160.242 | 44.4634 | 0.4885 | 2 | 1 | 22 | 46.33 | |
CC1=CCNC2=C1SN=C2 | CC1=CCNc2cnsc21 | false | CC1CCCC2CCCC12 | C1=Cc2sncc2NC1 | 152.222 | 44.2547 | 1.9719 | 3 | 1 | 18 | 24.92 |
CC(=O)CC=NNC(N)=S | CC(=O)CC=NNC(N)=S | true | CC(C)CCCCC(C)C | 159.214 | 43.7111 | -0.2155 | 3 | 2 | 19 | 67.48 | |
CC(C)CN1SC=NC1=O | CC(C)Cn1scnc1=O | false | CC(C)CC1CCCC1C | O=c1ncs[nH]1 | 158.226 | 41.212 | 0.9608 | 4 | 0 | 20 | 34.89 |
CC1CS(=O)(=O)N1C(N)=N | CC1CS(=O)(=O)N1C(=N)N | false | CC(C)C1C(C)CC1(C)C | O=S1(=O)CCN1 | 163.202 | 37.0019 | -1.08623 | 3 | 2 | 19 | 87.25 |
N#CC1=NSC2=C1N=CN2 | N#Cc1nsc2[nH]cnc12 | false | CCC1CCC2CCCC12 | c1nc2cnsc2[nH]1 | 150.166 | 36.4807 | 0.89108 | 4 | 1 | 12 | 65.36 |
CNS(=O)(=O)C1C(C)C1N | CNS(=O)(=O)C1C(C)C1N | true | CCC(C)(C)C1C(C)C1C | C1CC1 | 164.23 | 38.9069 | -1.1188 | 3 | 2 | 22 | 72.19 |
COC1=CC(O)S(=O)(=O)C1 | COC1=CC(O)S(=O)(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CC1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
CON1SC(=O)C=C1C=C | C=Cc1cc(=O)sn1OC | false | CCC1CC(C)CC1CC | O=c1cc[nH]s1 | 157.194 | 41.174 | 0.6112 | 4 | 0 | 17 | 31.23 |
COCC(O)C1=NSC=C1 | COCC(O)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 159.21 | 38.9498 | 0.8229 | 4 | 1 | 19 | 42.35 |
C=C1C=NC=NOS1(=O)=O | C=C1C=NC=NOS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1C=NC=NOS1(=O)=O | 160.154 | 36.1288 | -0.1258 | 5 | 0 | 14 | 68.09 |
O=S1(=O)OCCN2CCC12 | O=S1(=O)OCCN2CCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)OCCN2CCC21 | 163.198 | 34.8498 | -0.6218 | 4 | 0 | 19 | 46.61 |
CCS(=O)(=O)N(C)C(C)=O | CCS(=O)(=O)N(C)C(C)=O | true | CCC(C)(C)C(C)C(C)C | 165.214 | 37.9048 | -0.1856 | 3 | 0 | 21 | 54.45 | |
CCNC1=CSC(N)=C1C | CCNc1csc(N)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.254 | 47.6321 | 2.07052 | 3 | 2 | 22 | 38.05 |
CS(=O)(=O)C1CN1N=CN | CS(=O)(=O)C1CN1N=CN | true | CCCC1CC1C(C)(C)C | C1CN1 | 163.202 | 38.0172 | -1.4253 | 4 | 1 | 19 | 75.53 |
OC1=CSC=C1N1CCC1 | Oc1cscc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(N2CCC2)cs1 | 155.222 | 42.8138 | 1.6638 | 3 | 1 | 19 | 23.47 |
NC(=S)N1NCC=C1CO | NC(=S)N1NCC=C1CO | true | CCC1CCCC1C(C)C | C1=CNNC1 | 159.214 | 41.7959 | -1.0736 | 3 | 3 | 19 | 61.52 |
C1C=CC(=C1)C1=CC=NS1 | C1=CC(c2ccns2)=CC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2ccns2)=CC1 | 149.218 | 43.848 | 2.4864 | 2 | 0 | 17 | 12.89 |
CC(NC(N)=S)=NCCO | CC(=NCCO)NC(N)=S | false | CCCCC(C)CC(C)C | 161.23 | 44.9829 | -0.7697 | 3 | 3 | 21 | 70.64 | |
C=CC1=C(OC(=O)S1)C#C | C#Cc1oc(=O)sc1C=C | false | CCC1CC(C)CC1CC | O=c1occs1 | 152.174 | 40.881 | 1.3256 | 3 | 0 | 14 | 30.21 |
CC1=CC2=C(Cl)C=NN2N1 | Cc1cc2c(Cl)cnn2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1cc2cc[nH]n2n1 | 155.588 | 39.2897 | 1.62422 | 2 | 1 | 16 | 33.09 |
OC1CCCCOS1(=O)=O | O=S1(=O)OCCCCC1O | false | CC1CCCCCC1(C)C | O=S1(=O)CCCCCO1 | 166.198 | 34.7296 | -0.1649 | 4 | 1 | 20 | 63.6 |
NC(=S)NCC1=NOCC1 | NC(=S)NCC1=NOCC1 | true | CC(C)CCC1CCCC1 | C1=NOCC1 | 159.214 | 42.7921 | -0.4041 | 3 | 2 | 19 | 59.64 |
CN1NCC2CC2S1(=O)=O | CN1NCC2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)NNCC2CC21 | 162.214 | 36.5805 | -0.8453 | 3 | 1 | 20 | 49.41 |
NC1COCC2=C1C=NS2 | NC1COCc2sncc21 | false | CC1CCCC2CCCC12 | c1nsc2c1CCOC2 | 156.21 | 38.6984 | 0.6731 | 4 | 1 | 18 | 48.14 |
CC1C2ONC(=S)N(C)C12 | CC1C2ONC(=S)N(C)C12 | true | CC1CCC2C(C)C2C1C | S=C1NOC2CC2N1 | 158.226 | 41.3217 | 0.1248 | 2 | 1 | 20 | 24.5 |
CC1=NSN2C(=O)CN=C12 | CC1=NSN2C(=O)CN=C12 | true | CC1CCC2C(C)CCC12 | O=C1CN=C2C=NSN12 | 155.182 | 39.848 | 0.2648 | 4 | 0 | 15 | 45.03 |
ClC1=CN=CN(C=N)C1=O | N=Cn1cncc(Cl)c1=O | false | CCC1CCCC(C)C1C | O=c1ccnc[nH]1 | 157.56 | 37.6887 | 0.35187 | 4 | 1 | 14 | 58.74 |
COC(=C)C1=NSC=C1C | C=C(OC)c1nscc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.222 | 42.894 | 2.06862 | 3 | 0 | 19 | 22.12 |
CC1COC2=NSN=C2C1 | CC1COc2nsnc2C1 | false | CC1CCC2CCCC2C1 | C1COc2nsnc2C1 | 156.21 | 38.272 | 1.1091 | 4 | 0 | 18 | 35.01 |
CC1CN1C(=O)S(C)(=O)=O | CC1CN1C(=O)S(C)(=O)=O | true | CC1CC1C(C)C(C)(C)C | C1CN1 | 163.198 | 36.4078 | -0.1449 | 3 | 0 | 19 | 54.22 |
CC1=C2C(O)=CSC2=CO1 | Cc1occ2scc(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cocc2s1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
S=C(NCC1CO1)N1CC1 | S=C(NCC1CO1)N1CC1 | true | CC(CCC1CC1)C1CC1 | S=C(NCC1CO1)N1CC1 | 158.226 | 41.9137 | -0.4247 | 2 | 1 | 20 | 27.57 |
S=C1NC=CC2CCON12 | S=C1NC=CC2CCON12 | true | CC1CCCC2CCCC12 | S=C1NC=CC2CCON12 | 156.21 | 41.0697 | 0.3941 | 2 | 1 | 18 | 24.5 |
CC1=C(C)N=C(OC=C)S1 | C=COc1nc(C)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 155.222 | 42.413 | 2.28224 | 3 | 0 | 19 | 22.12 |
CNC(=O)C1=NC=C(N)S1 | CNC(=O)c1ncc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.198 | 39.9166 | 0.0849 | 4 | 2 | 17 | 68.01 |
C#CC1CC1C1=NN=CS1 | C#CC1CC1c1nncs1 | false | CCC1CC1C1CCCC1 | c1nnc(C2CC2)s1 | 150.206 | 39.59 | 1.2748 | 3 | 0 | 16 | 25.78 |
O=CCC1NC(=S)N2CC12 | O=CCC1NC(=S)N2CC12 | true | CCCC1CC(C)C2CC12 | S=C1NCC2CN12 | 156.21 | 40.6967 | -0.4837 | 2 | 1 | 18 | 32.11 |
CC1NC(=O)S(=O)(=O)C1C | CC1NC(=O)S(=O)(=O)C1C | true | CC1CC(C)C(C)(C)C1C | O=C1NCCS1(=O)=O | 163.198 | 36.3755 | -0.0986 | 3 | 1 | 19 | 63.24 |
CC1=NC(=NS1)C1CNC1 | Cc1nc(C2CNC2)ns1 | false | CC1CCC(C2CCC2)C1 | c1nc(C2CNC2)ns1 | 155.226 | 40.2567 | 0.53332 | 4 | 1 | 19 | 37.81 |
NCC1COCS(=O)(=O)N1 | NCC1COCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)COCCN1 | 166.202 | 35.7169 | -1.7792 | 4 | 2 | 20 | 81.42 |
C=C1C2(CC2)NCS1(=O)=O | C=C1C2(CC2)NCS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | C=C1C2(CC2)NCS1(=O)=O | 159.21 | 38.0275 | 0.0082 | 3 | 1 | 19 | 46.17 |
COC1CCC2=C1SN=N2 | COC1CCc2nnsc21 | false | CCC1CCC2CCCC12 | C1Cc2nnsc2C1 | 156.21 | 37.98 | 1.1718 | 4 | 0 | 18 | 35.01 |
CN(C)CC1=C(O)N=NS1 | CN(C)Cc1snnc1O | false | CC(C)CC1CCCC1C | c1csnn1 | 159.214 | 38.9648 | 0.3053 | 5 | 1 | 19 | 49.25 |
CC=CC1=CSC=C1C=O | CC=Cc1cscc1C=O | false | CCCC1CCCC1CC | c1ccsc1 | 152.218 | 44.4145 | 2.5937 | 2 | 0 | 18 | 17.07 |
CCN(C)C(=S)N(C)C=O | CCN(C)C(=S)N(C)C=O | true | CCC(C)C(C)C(C)CC | 160.242 | 44.729 | 0.3112 | 2 | 0 | 22 | 23.55 | |
CC(C)C1=NSC(CN)=N1 | CC(C)c1nsc(CN)n1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 157.242 | 41.8894 | 1.1202 | 4 | 1 | 21 | 51.8 |
CC(O)C1=C(C)SN=C1C | Cc1nsc(C)c1C(C)O | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 157.238 | 42.2218 | 1.81324 | 3 | 1 | 21 | 33.12 |
ClC1=C(NN=C1)C1CCC1 | Clc1cn[nH]c1C1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCC2)[nH]n1 | 156.616 | 40.1897 | 2.3306 | 1 | 1 | 19 | 28.68 |
NCC1=C(SC=C1)[N+]([O-])=O | NCc1ccsc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1ccsc1 | 158.182 | 38.8648 | 1.115 | 4 | 1 | 16 | 69.16 |
COC1=CSN=C1C#CC | CC#Cc1nscc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 153.206 | 41.218 | 1.5231 | 3 | 0 | 17 | 22.12 |
CCN1N=C(C)ONC1=S | CCN1N=C(C)ONC1=S | true | CCC1CC(C)CCC1C | S=C1NN=CON1 | 159.214 | 42.3077 | 0.4614 | 3 | 1 | 19 | 36.86 |
C=CN1C(CNC1=S)C=O | C=CN1C(=S)NCC1C=O | false | CCC1CCC(C)C1CC | S=C1NCCN1 | 156.21 | 42.4887 | -0.1125 | 2 | 1 | 18 | 32.34 |
CS(=O)(=O)C1=CC=NC1=N | CS(=O)(=O)C1=CC=NC1=N | true | CC1CCCC1C(C)(C)C | N=C1C=CC=N1 | 158.182 | 39.1455 | -0.02343 | 3 | 1 | 16 | 70.35 |
N#CC1CC2=CNSC2=N1 | N#CC1CC2=CNSC2=N1 | true | CCC1CC2CCCC2C1 | C1=C2CCN=C2SN1 | 151.194 | 40.2627 | 0.81608 | 4 | 1 | 15 | 48.18 |
CC(C)(C)NCS(O)(=O)=O | CC(C)(C)NCS(=O)(=O)O | false | CC(C)(C)CCC(C)(C)C | 167.23 | 39.3043 | 0.2198 | 3 | 2 | 23 | 66.4 | |
CCN=C1SNC(CN)=C1 | CCN=c1cc(CN)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 157.242 | 42.6651 | 0.4555 | 3 | 2 | 21 | 54.17 |
CC1CS(=O)(=O)N(O1)C=C | C=CN1OC(C)CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)CCON1 | 163.198 | 36.3698 | 0.0954 | 3 | 0 | 19 | 46.61 |
C(C1COC1)C1=NSC=N1 | c1nc(CC2COC2)ns1 | false | C1CCC(CC2CCC2)C1 | c1nc(CC2COC2)ns1 | 156.21 | 37.922 | 0.727 | 4 | 0 | 18 | 35.01 |
C#CCC1=C(SN=C1)C#N | C#CCc1cnsc1C#N | false | CCCC1CCCC1CC | c1cnsc1 | 148.19 | 39.366 | 1.19048 | 3 | 0 | 14 | 36.68 |
CC1=CC=C(CO)C=C1Cl | Cc1ccc(CO)cc1Cl | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 156.612 | 42.1118 | 2.14072 | 1 | 1 | 19 | 20.23 |
CC1=C2SC=NN2NC1=O | Cc1c(=O)[nH]n2ncsc12 | false | CC1CC2CCCC2C1C | O=c1cc2scnn2[nH]1 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
NC1C2CN2C2=C1SN=C2 | NC1c2sncc2N2CC12 | false | CC1C2CCCC2C2CC12 | c1nsc2c1N1CC1C2 | 153.21 | 40.1764 | 0.3451 | 4 | 1 | 17 | 41.92 |
CC1CN1C1=NC(C)=NS1 | Cc1nsc(N2CC2C)n1 | false | CC1CCC(C2CC2C)C1 | c1nsc(N2CC2)n1 | 155.226 | 41.454 | 1.05502 | 4 | 0 | 19 | 28.79 |
CCC=NN(C)C(=S)NC | CCC=NN(C)C(=S)NC | true | CCCCC(C)C(C)CC | 159.258 | 48.2037 | 0.8183 | 2 | 1 | 23 | 27.63 | |
CC=CC1N(C)CS1(=O)=O | CC=CC1N(C)CS1(=O)=O | true | CCCC1C(C)CC1(C)C | O=S1(=O)CNC1 | 161.226 | 40.1518 | 0.2063 | 3 | 0 | 21 | 37.38 |
CC1CCN(C1)S(N)(=O)=O | CC1CCN(S(N)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1CCNC1 | 164.23 | 38.4612 | -0.4683 | 2 | 1 | 22 | 63.4 |
C1NC2=C(N=CS2)C2OC12 | c1nc2c(s1)NCC1OC21 | false | C1CC2CCC3CC3C2C1 | c1nc2c(s1)NCC1OC21 | 154.194 | 38.2177 | 1.0085 | 4 | 1 | 16 | 37.45 |
CCNC1=C(O)SN=C1C | CCNc1c(C)nsc1O | false | CCCC1C(C)CCC1C | c1cnsc1 | 158.226 | 42.6795 | 1.58892 | 4 | 2 | 20 | 45.15 |
CC(=N)N(O)C1=CSN=C1 | CC(=N)N(O)c1cnsc1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 157.198 | 39.7802 | 1.33587 | 4 | 2 | 17 | 60.21 |
C1CC2=NSC=C2OCO1 | c1snc2c1OCOCC2 | false | C1CCC2CCCC2CC1 | c1snc2c1OCOCC2 | 157.194 | 37.265 | 1.0521 | 4 | 0 | 17 | 31.35 |
ON=C1CC=CCS1(=O)=O | O=S1(=O)CC=CCC1=NO | false | CCC1CCCCC1(C)C | N=C1CC=CCS1(=O)=O | 161.182 | 36.7653 | 0.1488 | 4 | 1 | 17 | 66.73 |
OC1=CSC=C1NCC=O | O=CCNc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 157.194 | 40.5375 | 1.0645 | 4 | 2 | 17 | 49.33 |
CCS(=O)(=O)C(=O)OC=C | C=COC(=O)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 164.182 | 36.1388 | 0.7012 | 4 | 0 | 18 | 60.44 | |
CNCCOCS(N)(=O)=O | CNCCOCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 168.218 | 37.8529 | -1.5316 | 4 | 2 | 22 | 81.42 | |
CN1C=CC2=C1NSC2=O | Cn1ccc2c(=O)s[nH]c21 | false | CC1CCC2C(C)CCC12 | O=c1s[nH]c2[nH]ccc12 | 154.194 | 41.4167 | 0.9281 | 3 | 1 | 16 | 37.79 |
CC1=C2C(=C)CCC2=NS1 | C=C1CCc2nsc(C)c21 | false | CC1CCC2CCC(C)C12 | C=C1CCc2nscc21 | 151.234 | 44.206 | 2.41092 | 2 | 0 | 19 | 12.89 |
NC1=NSC2=C1CC1CN21 | Nc1nsc2c1CC1CN21 | false | CC1CCC2C1CC1CC12 | c1nsc2c1CC1CN21 | 153.21 | 41.3644 | 0.47 | 4 | 1 | 17 | 41.92 |
O=S(=O)(C#C)C1CCNC1 | C#CS(=O)(=O)C1CCNC1 | false | CCC(C)(C)C1CCCC1 | C1CCNC1 | 159.21 | 39.0275 | -0.6462 | 3 | 1 | 19 | 46.17 |
COC1=CSN=C1C=CC | CC=Cc1nscc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 155.222 | 43.374 | 2.1848 | 3 | 0 | 19 | 22.12 |
C=CN1C=C2C=CSC2=N1 | C=Cn1cc2ccsc2n1 | false | CCC1CC2CCCC2C1 | c1cc2c[nH]nc2s1 | 150.206 | 43.997 | 2.1983 | 3 | 0 | 16 | 17.82 |
CC(O)CC1=CSC(N)=C1 | CC(O)Cc1csc(N)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 157.238 | 44.1162 | 1.2536 | 3 | 2 | 21 | 46.25 |
CCC(C)(N)C1=NSN=C1 | CCC(C)(N)c1cnsn1 | false | CCC(C)(C)C1CCCC1 | c1cnsn1 | 157.242 | 41.7394 | 1.122 | 4 | 1 | 21 | 51.8 |
CC=CC1=CC(Cl)=C(C)S1 | CC=Cc1cc(Cl)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 172.68 | 48.774 | 3.74302 | 1 | 0 | 19 | 0 |
ONC(=S)N1CC2CC2C1 | ONC(=S)N1CC2CC2C1 | true | CCC(C)C1CC2CC2C1 | C1NCC2CC12 | 158.226 | 40.6902 | 0.2018 | 2 | 2 | 20 | 35.5 |
NC1=C(O)SC(NC=N)=C1 | N=CNc1cc(N)c(O)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 157.198 | 42.8026 | 1.05487 | 4 | 4 | 17 | 82.13 |
CNC(C)S(=O)(=O)CC=O | CNC(C)S(=O)(=O)CC=O | true | CCCC(C)(C)C(C)CC | 165.214 | 38.3725 | -0.8345 | 4 | 1 | 21 | 63.24 | |
CC1=C2C(O)=CNC2=NS1 | Cc1snc2[nH]cc(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2csnc2[nH]1 | 154.194 | 40.3725 | 1.63842 | 3 | 2 | 16 | 48.91 |
CC=CCOC1=NSN=C1 | CC=CCOc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 156.21 | 40.218 | 1.493 | 4 | 0 | 18 | 35.01 |
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