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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=CN(C=O)C(=C1)C#N | N#Cc1cc(Cl)cn1C=O | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 154.556 | 36.3055 | 1.05148 | 3 | 0 | 13 | 45.79 |
CCC1=C(C=NS1)C1CN1 | CCc1sncc1C1CN1 | false | CCC1CCCC1C1CC1 | c1nscc1C1CN1 | 154.238 | 42.2357 | 1.3498 | 3 | 1 | 20 | 34.83 |
CCN(C1CC1)C(=S)NC | CCN(C(=S)NC)C1CC1 | false | CCC(C)C(CC)C1CC1 | C1CC1 | 158.27 | 47.0597 | 0.975 | 1 | 1 | 24 | 15.27 |
N1C=CC=NC2=C1SC=C2 | C1=CNc2sccc2N=C1 | false | C1CCC2CCCC2CC1 | C1=CNc2sccc2N=C1 | 150.206 | 45.2337 | 2.3896 | 3 | 1 | 16 | 24.39 |
O=CC=CCC1=NSN=C1 | O=CC=CCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 154.194 | 38.817 | 0.8357 | 4 | 0 | 16 | 42.85 |
CCONC(=S)NCC=C | C=CCNC(=S)NOCC | false | CCCCC(C)CCCC | 160.242 | 45.5594 | 0.588 | 2 | 2 | 22 | 33.29 | |
O=C1SN2CC3OC3C2=C1 | O=c1cc2n(s1)CC1OC21 | false | CC1CC2CC3CC3C2C1 | O=c1cc2n(s1)CC1OC21 | 155.178 | 36.193 | 0.3633 | 4 | 0 | 15 | 34.53 |
N=CN1CCCS(=O)(=O)C1 | N=CN1CCCS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCNC1 | 162.214 | 38.7605 | -0.32853 | 3 | 1 | 20 | 61.23 |
CC1=C(CC#C)SC=C1Cl | C#CCc1scc(Cl)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 170.664 | 46.603 | 2.88562 | 1 | 0 | 17 | 0 |
CCC(C=O)=NNC(N)=S | CCC(C=O)=NNC(N)=S | true | CCC(CC)CCC(C)C | 159.214 | 43.7111 | -0.2155 | 3 | 2 | 19 | 67.48 | |
ON1C=CC2=C1SC(=N)N2 | N=c1[nH]c2ccn(O)c2s1 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2cc[nH]c2s1 | 155.182 | 37.2049 | 0.74767 | 4 | 3 | 15 | 64.8 |
ClC1=CON=C1C1COC1 | Clc1conc1C1COC1 | false | CC1CCCC1C1CCC1 | c1cc(C2COC2)no1 | 159.572 | 35.073 | 1.4418 | 3 | 0 | 16 | 35.26 |
CCC(C)OC1=CN=NS1 | CCC(C)Oc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 158.226 | 40.29 | 1.7154 | 4 | 0 | 20 | 35.01 |
OC1=C2CCC(=C)C2=NS1 | C=C1CCc2c1nsc2O | false | CC1CCC2C(C)CCC12 | C=C1CCc2csnc21 | 153.206 | 41.1338 | 1.8081 | 3 | 1 | 17 | 33.12 |
CCC1=CN(SC1=O)C=N | CCc1cn(C=N)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 156.21 | 42.1387 | 0.92737 | 4 | 1 | 18 | 45.85 |
CC(N)C1C2NC(=S)NC12 | CC(N)C1C2NC(=S)NC21 | false | CC1CC2C(C1)C2C(C)C | S=C1NC2CC2N1 | 157.242 | 43.5848 | -0.8217 | 2 | 3 | 21 | 50.08 |
NC1=C(Cl)C(CCO)=CN1 | Nc1[nH]cc(CCO)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 160.604 | 41.0049 | 0.7851 | 2 | 3 | 19 | 62.04 |
CCCNNS(=O)(=O)CC | CCCNNS(=O)(=O)CC | true | CCCCCC(C)(C)CC | 166.246 | 40.8902 | -0.1597 | 3 | 2 | 24 | 58.2 | |
COC1CN2C1=CSC2=O | COC1Cn2c1csc2=O | false | CCC1CC2C(C)CCC12 | O=c1scc2n1CC2 | 157.194 | 38.329 | 0.6109 | 4 | 0 | 17 | 31.23 |
C=NNC1CCS(=O)(=O)C1 | C=NNC1CCS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCC1 | 162.214 | 39.7435 | -0.6213 | 4 | 1 | 20 | 58.53 |
CC1=C(O)SC(CC#C)=N1 | C#CCc1nc(C)c(O)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 153.206 | 41.0528 | 1.33282 | 3 | 1 | 17 | 33.12 |
COC1=NSC(CC#C)=C1 | C#CCc1cc(OC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 153.206 | 41.203 | 1.3274 | 3 | 0 | 17 | 22.12 |
O=C1NC(=S)NCC2CC12 | O=C1NC(=S)NCC2CC12 | true | CC1CCC2CC2C(C)C1 | O=C1NC(=S)NCC2CC12 | 156.21 | 40.3404 | -0.3732 | 2 | 2 | 18 | 41.13 |
CCCN1C=C(Cl)C=C1O | CCCn1cc(Cl)cc1O | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.616 | 41.3978 | 2.2571 | 2 | 1 | 20 | 25.16 |
CC(CN)C1=CSC(N)=N1 | CC(CN)c1csc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.242 | 43.9958 | 0.7875 | 4 | 2 | 21 | 64.93 |
NC1=C(CC#C)SC=C1Cl | C#CCc1scc(Cl)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 171.652 | 46.2784 | 2.1594 | 2 | 1 | 16 | 26.02 |
CC(=C)C1=CC(=NS1)C#N | C=C(C)c1cc(C#N)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 150.206 | 41.537 | 2.04788 | 3 | 0 | 16 | 36.68 |
NC(CNC(N)=S)CC#C | C#CCC(N)CNC(N)=S | false | CCCC(C)CCC(C)C | 157.242 | 46.2135 | -0.8298 | 2 | 3 | 21 | 64.07 | |
CN(N=C)C(=S)N(O)C=C | C=CN(O)C(=S)N(C)N=C | false | CCC(C)C(C)C(C)CC | 159.214 | 43.7325 | 0.6534 | 3 | 1 | 19 | 39.07 | |
OC1=CSC(NC2CC2)=N1 | Oc1csc(NC2CC2)n1 | false | CC1CCC(CC2CC2)C1 | c1csc(NC2CC2)n1 | 156.21 | 40.4235 | 1.423 | 4 | 2 | 18 | 45.15 |
CC1NN(C)S(=O)(=O)C1C | CC1NN(C)S(=O)(=O)C1C | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CCNN1 | 164.23 | 38.7425 | -0.4568 | 3 | 1 | 22 | 49.41 |
CC1CN(N=C1)C(=S)NO | CC1C=NN(C(=S)NO)C1 | false | CCC(C)C1CCC(C)C1 | C1=NNCC1 | 159.214 | 41.8822 | 0.1876 | 3 | 2 | 19 | 47.86 |
COC1=NC=C(S1)C1CN1 | COc1ncc(C2CN2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(C2CN2)s1 | 156.21 | 39.4097 | 0.796 | 4 | 1 | 18 | 44.06 |
NC1=NSC(=C1)C1CCO1 | Nc1cc(C2CCO2)sn1 | false | CC1CCC(C2CCC2)C1 | c1cc(C2CCO2)sn1 | 156.21 | 39.8364 | 1.1867 | 4 | 1 | 18 | 48.14 |
ClC1=CSC2=C1N1CC1C2 | Clc1csc2c1N1CC1C2 | false | CC1CCC2CC3CC3C12 | c1cc2c(s1)CC1CN21 | 171.652 | 44.167 | 2.1462 | 2 | 0 | 16 | 3.01 |
NC1=CC2=C(S1)SC(N)=C2 | Nc1cc2cc(N)sc2s1 | false | CC1CC2CC(C)CC2C1 | c1cc2ccsc2s1 | 170.262 | 48.5268 | 2.1272 | 4 | 2 | 16 | 52.04 |
CN1C=C(N=N1)S(C)(=O)=O | Cn1cc(S(C)(=O)=O)nn1 | false | CC1CCC(C(C)(C)C)C1 | c1c[nH]nn1 | 161.186 | 34.1128 | -0.7814 | 5 | 0 | 17 | 64.85 |
NC1CN(CCO)S1(=O)=O | NC1CN(CCO)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 166.202 | 35.554 | -2.0911 | 4 | 2 | 20 | 83.63 |
CCCOC1=C(O)C=NS1 | CCCOc1sncc1O | false | CCCCC1CCCC1C | c1cnsc1 | 159.21 | 39.5648 | 1.6375 | 4 | 1 | 19 | 42.35 |
CC1COC(=C)S(=O)(=O)N1 | C=C1OCC(C)NS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1OCCNS1(=O)=O | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
NC(=S)NC1=CCC2CC12 | NC(=S)NC1=CCC2CC12 | true | CC(C)CC1CCC2CC12 | C1=CC2CC2C1 | 154.238 | 44.2181 | 0.7433 | 1 | 2 | 20 | 38.05 |
CC#CC1(C)CS(=O)(=O)C1 | CC#CC1(C)CS(=O)(=O)C1 | true | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 158.222 | 40.2108 | 0.4444 | 2 | 0 | 20 | 34.14 |
CC#CC1=NC(C=O)=CS1 | CC#Cc1nc(C=O)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 151.19 | 40.0535 | 1.327 | 3 | 0 | 15 | 29.96 |
NCC1=CC(C=C)=C(O)S1 | C=Cc1cc(CN)sc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 155.222 | 43.9662 | 1.5554 | 3 | 2 | 19 | 46.25 |
CNC1=NSN=C1OC=C | C=COc1nsnc1NC | false | CCCC1CCCC1CC | c1cnsn1 | 157.198 | 40.2807 | 1.1021 | 5 | 1 | 17 | 47.04 |
CC1C2C(C)S(=O)(=O)NN12 | CC1C2C(C)S(=O)(=O)NN12 | true | CC1C2CC(C)(C)C(C)C12 | O=S1(=O)CC2CN2N1 | 162.214 | 36.6065 | -0.7044 | 3 | 1 | 20 | 49.18 |
C=CNC(=S)N(C=O)N=C | C=CNC(=S)N(C=O)N=C | true | CCCC(C)C(CC)CC | 157.198 | 43.3827 | 0.0784 | 3 | 1 | 17 | 44.7 | |
CC(CCC=C)S(C)(=O)=O | C=CCCC(C)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 162.254 | 43.7368 | 1.3857 | 2 | 0 | 24 | 34.14 | |
CN1N=CC2C1CS2(=O)=O | CN1N=CC2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)CC2NN=CC21 | 160.198 | 37.6178 | -0.9168 | 4 | 0 | 18 | 49.74 |
CNN(C=O)S(=O)(=O)C=C | C=CS(=O)(=O)N(C=O)NC | false | CCC(CC)C(C)(C)CC | 164.186 | 36.0795 | -0.9475 | 4 | 1 | 18 | 66.48 | |
CC=CC1=C(Cl)C(N)=CN1 | CC=Cc1[nH]cc(N)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 156.616 | 44.9231 | 2.2834 | 1 | 2 | 19 | 41.81 |
CC(O)COS(=O)(=O)C#C | C#CS(=O)(=O)OCC(C)O | false | CCC(C)(C)CCC(C)C | 164.182 | 35.3856 | -0.6957 | 4 | 1 | 18 | 63.6 | |
CC1(O)CN(C1)S(C)(=O)=O | CC1(O)CN(S(C)(=O)=O)C1 | false | CC1(C)CC(C(C)(C)C)C1 | C1CNC1 | 165.214 | 37.0406 | -0.9874 | 3 | 1 | 21 | 57.61 |
CON(CC=C)C(=S)NN | C=CCN(OC)C(=S)NN | false | CCCC(CC)C(C)CC | 161.23 | 43.8331 | -0.216 | 3 | 2 | 21 | 50.52 | |
O=S1(=O)CC=COC=CN1 | O=S1(=O)CC=COC=CN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CC=COC=CN1 | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
CNN(C=COC)C(N)=S | CNN(C=COC)C(N)=S | true | CCCCC(CC)C(C)C | 161.23 | 43.8331 | -0.216 | 3 | 2 | 21 | 50.52 | |
NC1=CSC2=C1C(=C)CO2 | C=C1COc2scc(N)c21 | false | CC1CCC2CCC(C)C12 | C=C1COc2sccc21 | 153.206 | 43.2604 | 1.7359 | 3 | 1 | 17 | 35.25 |
CC1=C(Cl)C(C#N)=C(N)N1 | Cc1[nH]c(N)c(C#N)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 155.588 | 39.6671 | 1.4304 | 2 | 2 | 16 | 65.6 |
CCN=C1NS(=O)(=O)N=C1 | CCN=C1C=NS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | N=C1C=NS(=O)(=O)N1 | 161.186 | 38.5235 | -0.6764 | 3 | 1 | 17 | 70.89 |
CC(C)=CC1=C(Cl)C=CS1 | CC(C)=Cc1sccc1Cl | false | CC(C)CC1CCCC1C | c1ccsc1 | 172.68 | 48.654 | 3.8247 | 1 | 0 | 19 | 0 |
CON=CC1=C(C)SN=N1 | CON=Cc1nnsc1C | false | CCCCC1CCCC1C | c1csnn1 | 157.198 | 39.249 | 0.82682 | 5 | 0 | 17 | 47.37 |
CS(=O)(=O)OC1=CCOC1 | CS(=O)(=O)OC1=CCOC1 | true | CC(C)(C)CC1CCCC1 | C1=CCOC1 | 164.182 | 34.8308 | -0.1233 | 4 | 0 | 18 | 52.6 |
COC(C#N)C1=CC=NS1 | COC(C#N)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 154.194 | 37.477 | 1.35418 | 4 | 0 | 16 | 45.91 |
CC1=C2C=CC(N)C2=NS1 | Cc1snc2c1C=CC2N | false | CC1CCC2C(C)CCC12 | C1=Cc2csnc2C1 | 152.222 | 42.8134 | 1.47812 | 3 | 1 | 18 | 38.91 |
CCC1=C2SC=CC2=NS1 | CCc1snc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2nscc2s1 | 169.274 | 46.875 | 2.9202 | 3 | 0 | 17 | 12.89 |
O=S(=O)(OCC#C)C1CO1 | C#CCOS(=O)(=O)C1CO1 | false | CCCCC(C)(C)C1CC1 | C1CO1 | 162.166 | 33.4448 | -0.6777 | 4 | 0 | 16 | 55.9 |
CCC=NN1C=CSC1=O | CCC=Nn1ccsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ccs1 | 156.21 | 42.76 | 1.1537 | 4 | 0 | 18 | 34.36 |
CC#CCN(C)C(=S)NO | CC#CCN(C)C(=S)NO | true | CCCCC(C)C(C)CC | 158.226 | 43.6002 | 0.2052 | 2 | 2 | 20 | 35.5 | |
CC=CN1SN=CC1=NO | CC=Cn1sncc1=NO | false | CCCC1CCCC1CC | N=c1cns[nH]1 | 157.198 | 38.4575 | 0.7251 | 5 | 1 | 17 | 50.41 |
CC1C(=O)NC2=C1C=NS2 | CC1C(=O)Nc2sncc21 | false | CC1CC2CCCC2C1C | O=C1Cc2cnsc2N1 | 154.194 | 39.1587 | 1.1987 | 3 | 1 | 16 | 41.99 |
C=CC1NCC(=C)S1(=O)=O | C=CC1NCC(=C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1CNCS1(=O)=O | 159.21 | 40.0475 | 0.0302 | 3 | 1 | 19 | 46.17 |
CN1CC1C1=C(O)N=NS1 | CN1CC1c1snnc1O | false | CC1CCCC1C1CC1C | c1nnsc1C1CN1 | 157.198 | 36.9448 | 0.2302 | 5 | 1 | 17 | 49.02 |
C=C1CONC(=S)N1C=N | C=C1CONC(=S)N1C=N | true | CCC1C(C)CCCC1C | C=C1CONC(=S)N1 | 157.198 | 41.4484 | 0.22887 | 3 | 2 | 17 | 48.35 |
CCC=CC(=C)S(O)(=O)=O | C=C(C=CCC)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 162.21 | 40.1196 | 1.3541 | 2 | 1 | 20 | 54.37 | |
CC1=CC2=C(SC=C2N)S1 | Cc1cc2c(N)csc2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2s1 | 169.274 | 48.8514 | 2.85342 | 3 | 1 | 17 | 26.02 |
C=C1OC(=O)C2=CSC=C12 | C=C1OC(=O)c2cscc21 | false | CC1CC(C)C2CCCC12 | C=C1OC(=O)c2cscc21 | 152.174 | 38.7685 | 1.8892 | 3 | 0 | 14 | 26.3 |
CC(OC=C)S(=O)(=O)C#N | C=COC(C)S(=O)(=O)C#N | false | CCCC(C)C(C)(C)CC | 161.182 | 35.2768 | 0.38838 | 4 | 0 | 17 | 67.16 | |
OC1=C2OC3CC3C2=CS1 | Oc1scc2c1OC1CC21 | false | CC1CCC2C1CC1CC12 | c1scc2c1OC1CC21 | 154.19 | 37.7578 | 1.702 | 3 | 1 | 16 | 29.46 |
C=C1NC(=S)NN=C1C#N | C=C1NC(=S)NN=C1C#N | true | CCC1CCC(C)CC1C | C=C1C=NNC(=S)N1 | 152.182 | 41.0574 | -0.14262 | 3 | 2 | 14 | 60.21 |
CC1=C2C(N)=CNC2=NS1 | Cc1snc2[nH]cc(N)c12 | false | CC1CCC2CCC(C)C12 | c1cc2csnc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
CC1N=CN(C=C)S1(=O)=O | C=CN1C=NC(C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CN=CN1 | 160.198 | 38.9098 | 0.1496 | 3 | 0 | 18 | 49.74 |
CCCC1=NSC(=N)N1O | CCCc1nsc(=N)n1O | false | CCCC1CCC(C)C1C | N=c1[nH]cns1 | 159.214 | 37.1382 | 0.61387 | 5 | 2 | 19 | 61.9 |
CC1=CNC(=O)C(Cl)=C1C | Cc1c[nH]c(=O)c(Cl)c1C | false | CC1CCC(C)C(C)C1C | O=c1cccc[nH]1 | 157.6 | 41.5467 | 1.64514 | 1 | 1 | 18 | 32.86 |
O=S1(=O)COC(C1)=CC#N | N#CC=C1CS(=O)(=O)CO1 | false | CCCC1CCC(C)(C)C1 | C=C1CS(=O)(=O)CO1 | 159.166 | 33.4348 | -0.20362 | 4 | 0 | 15 | 67.16 |
OCC1=CCCNS1(=O)=O | O=S1(=O)NCCC=C1CO | false | CCC1CCCCC1(C)C | O=S1(=O)C=CCCN1 | 163.198 | 36.7083 | -0.8143 | 3 | 2 | 19 | 66.4 |
OCC1=NC(NC=N)=CS1 | N=CNc1csc(CO)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.198 | 40.4432 | 0.65437 | 4 | 3 | 17 | 69 |
CS(=O)(=O)C1(COC1)C#C | C#CC1(S(C)(=O)=O)COC1 | false | CCC1(C(C)(C)C)CCC1 | C1COC1 | 160.194 | 37.2268 | -0.5668 | 3 | 0 | 18 | 43.37 |
NS(=O)(=O)CC(=NO)C#C | C#CC(CS(N)(=O)=O)=NO | false | CCC(CC)CC(C)(C)C | 162.17 | 36.0287 | -1.2617 | 4 | 2 | 16 | 92.75 | |
CC1=CSC(=C1)C(=O)C#N | Cc1csc(C(=O)C#N)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 151.19 | 38.9995 | 1.7628 | 3 | 0 | 15 | 40.86 |
ClC1=CN=NC=C1CC#C | C#CCc1cnncc1Cl | false | CCCC1CCCCC1C | c1ccnnc1 | 152.584 | 39.579 | 1.3057 | 2 | 0 | 15 | 25.78 |
OCCC1NC2=CSN=C12 | OCCC1Nc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1NC2 | 156.21 | 40.1805 | 0.9921 | 4 | 2 | 18 | 45.15 |
ClC1=C(N=NNC1=O)C#C | C#Cc1nn[nH]c(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1ccnn[nH]1 | 155.544 | 35.5977 | -0.2004 | 3 | 1 | 12 | 58.64 |
CC(N)C1=CSC(O)=C1O | CC(N)c1csc(O)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 159.21 | 40.251 | 1.179 | 4 | 3 | 19 | 66.48 |
CC1NCS(=O)(=O)ON=C1 | CC1C=NOS(=O)(=O)CN1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCC=NO1 | 164.186 | 35.9615 | -0.7322 | 5 | 1 | 18 | 67.76 |
CCC1=C(SC(=O)N1)C#N | CCc1[nH]c(=O)sc1C#N | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 154.194 | 39.0327 | 0.87048 | 3 | 1 | 16 | 56.65 |
NC1=C(C2CC2)C(Cl)=CS1 | Nc1scc(Cl)c1C1CC1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CC2)cs1 | 173.668 | 45.7164 | 2.8611 | 2 | 1 | 18 | 26.02 |
CNS(=O)(=O)C(=C)CCO | C=C(CCO)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 165.214 | 38.8223 | -0.5683 | 3 | 2 | 21 | 66.4 | |
CC1(C)NC(=O)NS1(=O)=O | CC1(C)NC(=O)NS1(=O)=O | true | CC1CC(C)(C)C(C)(C)C1 | O=C1NCS(=O)(=O)N1 | 164.186 | 34.6662 | -0.6349 | 3 | 2 | 18 | 75.27 |
CC1CC1C1=C(Cl)C=NS1 | CC1CC1c1sncc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CC2)sn1 | 173.668 | 43.646 | 2.9199 | 2 | 0 | 18 | 12.89 |
C#CC=NN=C1NC=CS1 | C#CC=NN=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 151.194 | 41.5577 | 0.5959 | 3 | 1 | 15 | 40.51 |
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