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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NCCCNC1=NC=CS1 | NCCCNc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.242 | 44.2751 | 0.9038 | 4 | 2 | 21 | 50.94 |
COCC1=CNSC1=NC | CN=c1s[nH]cc1COC | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 158.226 | 40.8697 | 0.7531 | 3 | 1 | 20 | 37.38 |
CC1CN1C1=NC(=O)NS1 | CC1CN1c1nc(=O)[nH]s1 | false | CC1CCC(C2CC2C)C1 | O=c1nc(N2CC2)s[nH]1 | 157.198 | 39.5427 | 0.0399 | 4 | 1 | 17 | 48.76 |
NC1=NNC(OC=C)=C1Cl | C=COc1[nH]nc(N)c1Cl | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 159.576 | 38.8351 | 1.1676 | 3 | 2 | 16 | 63.93 |
O=S1(=O)CCC(C1)C1CC1 | O=S1(=O)CCC(C2CC2)C1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CCC(C2CC2)C1 | 160.238 | 39.4848 | 0.8311 | 2 | 0 | 22 | 34.14 |
NC1=CC(Cl)=CC(=N)N1O | N=c1cc(Cl)cc(N)n1O | false | CC1CC(C)C(C)C(C)C1 | N=c1cccc[nH]1 | 159.576 | 36.8936 | 0.44047 | 4 | 3 | 16 | 75.03 |
CC1CS(=O)(=O)OCC1=O | CC1CS(=O)(=O)OCC1=O | true | CC1CCC(C)(C)CC1C | O=C1CCS(=O)(=O)OC1 | 164.182 | 33.9098 | -0.4484 | 4 | 0 | 18 | 60.44 |
COCCNC(=S)N1CC1 | COCCNC(=S)N1CC1 | true | CCCCCC(C)C1CC1 | C1CN1 | 160.242 | 44.0497 | -0.1771 | 2 | 1 | 22 | 24.27 |
C=CC1=CSC2=C1ON=C2 | C=Cc1csc2cnoc12 | false | CCC1CCC2CCCC12 | c1cc2oncc2s1 | 151.19 | 41.977 | 2.5323 | 3 | 0 | 15 | 26.03 |
O=S1(=O)CC(O1)C#CC#N | N#CC#CC1CS(=O)(=O)O1 | false | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 157.15 | 32.0488 | -0.75802 | 4 | 0 | 13 | 67.16 |
NC(=S)N1C=C(C=C)C=N1 | C=Cc1cnn(C(N)=S)c1 | false | CCC1CCC(C(C)C)C1 | c1cn[nH]c1 | 153.21 | 44.5014 | 0.6178 | 3 | 1 | 17 | 43.84 |
CC1C2CC1S(=O)(=O)C2=C | C=C1C2CC(C2C)S1(=O)=O | false | CC1C2CC1C(C)(C)C2C | C=C1C2CC(C2)S1(=O)=O | 158.222 | 39.1188 | 0.9531 | 2 | 0 | 20 | 34.14 |
CC1=CN(CC=O)C=C1Cl | Cc1cn(CC=O)cc1Cl | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 157.6 | 40.243 | 1.64882 | 2 | 0 | 18 | 22 |
CC1=CN=C(S1)C(O)C=O | Cc1cnc(C(O)C=O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.194 | 37.8748 | 0.68382 | 4 | 1 | 17 | 50.19 |
N#CC=COC1=NSC=C1 | N#CC=COc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 152.178 | 37.495 | 1.55918 | 4 | 0 | 14 | 45.91 |
CNC1=NSN=C1CC=C | C=CCc1nsnc1NC | false | CCCC1CCCC1CC | c1cnsn1 | 155.226 | 43.3567 | 1.3083 | 4 | 1 | 19 | 37.81 |
ClC1=C2COCC(N2)=C1Cl | Clc1c2[nH]c(c1Cl)COC2 | false | CC1C2CCCC(C2)C1C | c1cc2[nH]c1COC2 | 178.018 | 39.3057 | 2.3517 | 1 | 1 | 15 | 25.02 |
CNCC1=C(N)C(=O)SN1 | CNCc1[nH]sc(=O)c1N | false | CCCC1CCC(C)C1C | O=c1cc[nH]s1 | 159.214 | 42.1158 | -0.262 | 4 | 3 | 19 | 70.91 |
N=C(N1CC1)C1=NSC=C1 | N=C(c1ccsn1)N1CC1 | false | CC(C1CCCC1)C1CC1 | N=C(c1ccsn1)N1CC1 | 153.21 | 40.5157 | 0.78407 | 3 | 1 | 17 | 39.75 |
CNC1C(O)C(C)S1(=O)=O | CNC1C(O)C(C)S1(=O)=O | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCC1 | 165.214 | 37.2363 | -1.2903 | 4 | 2 | 21 | 66.4 |
CC1ONS(=O)(=O)C1(C)C | CC1ONS(=O)(=O)C1(C)C | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCON1 | 165.214 | 36.6815 | 0.0181 | 3 | 1 | 21 | 55.4 |
CC1=C(N)COCS1(=O)=O | CC1=C(N)COCS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=S1(=O)C=CCOC1 | 163.198 | 36.6262 | -0.4209 | 4 | 1 | 19 | 69.39 |
CC1(CC=CC1)S(N)(=O)=O | CC1(S(N)(=O)=O)CC=CC1 | false | CC(C)(C)C1(C)CCCC1 | C1=CCCC1 | 161.226 | 39.8862 | 0.3836 | 2 | 1 | 21 | 60.16 |
CC#CS(=O)(=O)N(O)C=N | CC#CS(=O)(=O)N(O)C=N | true | CCCC(C)(C)C(C)CC | 162.17 | 34.779 | -0.40473 | 4 | 2 | 16 | 81.46 | |
[O-][N+](=O)C1=C2COC2=CS1 | O=[N+]([O-])c1scc2c1CO2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CO2 | 157.15 | 35.3054 | 1.5487 | 4 | 0 | 13 | 52.37 |
CS(=O)(=O)CC(=N)N1CC1 | CS(=O)(=O)CC(=N)N1CC1 | true | CC(CC(C)(C)C)C1CC1 | C1CN1 | 162.214 | 39.0105 | -0.67613 | 3 | 1 | 20 | 61 |
CC=C(C#N)C1=CC=CS1 | CC=C(C#N)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 149.218 | 43.583 | 2.67498 | 2 | 0 | 17 | 23.79 |
CC1NCC(=C)NS1(=O)=O | C=C1CNC(C)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)C1 | C=C1CNCS(=O)(=O)N1 | 162.214 | 38.6602 | -0.6313 | 3 | 2 | 20 | 58.2 |
CC(=C)C(C)(N)S(N)(=O)=O | C=C(C)C(C)(N)S(N)(=O)=O | false | CC(C)C(C)(C)C(C)(C)C | 164.23 | 40.5136 | -0.4741 | 3 | 2 | 22 | 86.18 | |
CC=C1CC2=C(C1)N=NS2 | CC=C1Cc2nnsc2C1 | false | CCC1CC2CCCC2C1 | C=C1Cc2nnsc2C1 | 152.222 | 41.074 | 1.583 | 3 | 0 | 18 | 25.78 |
CC(=C)C1=CSN=C1NN | C=C(C)c1csnc1NN | false | CCC1CCCC1C(C)C | c1cnsc1 | 155.226 | 44.6321 | 1.4618 | 4 | 2 | 19 | 50.94 |
CC1(CN1)C1=CNC(=O)S1 | CC1(c2c[nH]c(=O)s2)CN1 | false | CC1CCC(C2(C)CC2)C1 | O=c1[nH]cc(C2CN2)s1 | 156.21 | 40.2944 | 0.2548 | 3 | 2 | 18 | 54.8 |
[O-][N+](=O)C1=C(SC=N1)C=O | O=Cc1scnc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cscn1 | 158.138 | 34.1559 | 0.8638 | 5 | 0 | 12 | 73.1 |
CCC(NC(=S)NC)C#N | CCC(C#N)NC(=S)NC | false | CCC(C)CC(CC)CC | 157.242 | 44.4854 | 0.38248 | 2 | 2 | 21 | 47.85 | |
CC1=CC(C)(O)CS1(=O)=O | CC1=CC(C)(O)CS1(=O)=O | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)C=CCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CCC(=O)C1=CC=C(N)S1 | CCC(=O)c1ccc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.222 | 43.3529 | 1.923 | 3 | 1 | 19 | 43.09 |
OCC1=CS(=O)(=O)OC1=C | C=C1OS(=O)(=O)C=C1CO | false | CCC1CC(C)(C)CC1C | C=C1C=CS(=O)(=O)O1 | 162.166 | 34.3136 | -0.2637 | 4 | 1 | 16 | 63.6 |
OCC1CS(=O)(=O)C2OC12 | O=S1(=O)CC(CO)C2OC21 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)CCC2OC21 | 164.182 | 33.0236 | -1.2518 | 4 | 1 | 18 | 66.9 |
CC(N)C1=NNS(=O)(=O)C1 | CC(N)C1=NNS(=O)(=O)C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CC=NN1 | 163.202 | 38.0069 | -1.3774 | 4 | 2 | 19 | 84.55 |
CC1(CS(O)(=O)=O)CC1O | CC1(CS(=O)(=O)O)CC1O | false | CC1CC1(C)CC(C)(C)C | C1CC1 | 166.198 | 35.1464 | -0.3549 | 3 | 2 | 20 | 74.6 |
C1C=CCN2N=CSC2=N1 | C1=CCN2N=CSC2=NC1 | false | C1CCC2CCCC2CC1 | C1=CCN2N=CSC2=NC1 | 153.21 | 44.231 | 0.9043 | 4 | 0 | 17 | 27.96 |
CCNC(=S)N1CC1C#N | CCNC(=S)N1CC1C#N | true | CCCC(C)C1CC1CC | C1CN1 | 155.226 | 42.3817 | 0.08858 | 2 | 1 | 19 | 38.83 |
CCC(O)CNC(=S)NN | CCC(O)CNC(=S)NN | true | CCC(C)CCC(C)CC | 163.246 | 44.2216 | -0.9049 | 3 | 4 | 23 | 70.31 | |
C=CC1=CS(=O)(=O)NC1=O | C=CC1=CS(=O)(=O)NC1=O | true | CCC1CC(C)(C)CC1C | O=C1C=CS(=O)(=O)N1 | 159.166 | 35.3425 | -0.4841 | 3 | 1 | 15 | 63.24 |
O=C1NC(=CS1)N1CCC1 | O=c1[nH]c(N2CCC2)cs1 | false | CC1CCC(C2CCC2)C1 | O=c1[nH]c(N2CCC2)cs1 | 156.21 | 41.7697 | 0.6465 | 3 | 1 | 18 | 36.1 |
O=S1(=O)COC=CC=CO1 | O=S1(=O)COC=CC=CO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)COC=CC=CO1 | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
OC1=CSC(=N)N1CC=C | C=CCn1c(O)csc1=N | false | CCCC1C(C)CCC1C | N=c1[nH]ccs1 | 156.21 | 40.0255 | 0.92067 | 4 | 2 | 18 | 49.01 |
OS(=O)(=O)CC1(CC1)C#N | N#CC1(CS(=O)(=O)O)CC1 | false | CCC1(CC(C)(C)C)CC1 | C1CC1 | 161.182 | 33.6956 | 0.17798 | 3 | 1 | 17 | 78.16 |
C=C1C=CC=COS1(=O)=O | C=C1C=CC=COS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1C=CC=COS1(=O)=O | 158.178 | 37.4248 | 0.93 | 3 | 0 | 16 | 43.37 |
CN(CC(=C)CN)C(N)=S | C=C(CN)CN(C)C(N)=S | false | CCC(C)CC(C)C(C)C | 159.258 | 47.6098 | -0.3233 | 2 | 2 | 23 | 55.28 | |
CC1C=CCC2=NSN=C12 | CC1C=CCc2nsnc21 | false | CC1CCCC2CCCC12 | C1=CCc2nsnc2C1 | 152.222 | 41.168 | 1.7539 | 3 | 0 | 18 | 25.78 |
CC1CN(CC#N)C(=S)N1 | CC1CN(CC#N)C(=S)N1 | true | CCCC1CC(C)CC1C | S=C1NCCN1 | 155.226 | 42.3817 | 0.08858 | 2 | 1 | 19 | 39.06 |
COCC1=C(Cl)C(C)=CS1 | COCc1scc(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 176.668 | 44.779 | 2.85632 | 2 | 0 | 19 | 9.23 |
CN1C(C=O)C1S(N)(=O)=O | CN1C(C=O)C1S(N)(=O)=O | true | CCC1C(C)C1C(C)(C)C | C1CN1 | 164.186 | 34.5102 | -1.8861 | 4 | 1 | 18 | 80.24 |
CN1C=C(SC1=N)C1CN1 | Cn1cc(C2CN2)sc1=N | false | CC1CC(C2CC2)CC1C | N=c1[nH]cc(C2CN2)s1 | 155.226 | 39.8884 | 0.21037 | 4 | 2 | 19 | 50.72 |
CC1CCNS(=O)(=O)CN1 | CC1CCNS(=O)(=O)CN1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCCCN1 | 164.23 | 39.0042 | -0.7549 | 3 | 2 | 22 | 58.2 |
CN1CC(=C)C2=NSN=C12 | C=C1CN(C)c2nsnc21 | false | CC1CC(C)C2CCCC12 | C=C1CNc2nsnc21 | 153.21 | 42.213 | 1.0011 | 4 | 0 | 17 | 29.02 |
ONC1=C(O)C=CC=C1Cl | ONc1c(O)cccc1Cl | false | CCC1C(C)CCCC1C | c1ccccc1 | 159.572 | 38.526 | 1.8467 | 3 | 3 | 16 | 52.49 |
CC(C=O)S(=O)(=O)C1CO1 | CC(C=O)S(=O)(=O)C1CO1 | true | CCC(C)C(C)(C)C1CC1 | C1CO1 | 164.182 | 34.1858 | -0.6551 | 4 | 0 | 18 | 63.74 |
CC(C)ON1C=CSC1=O | CC(C)On1ccsc1=O | false | CC(C)CC1CCCC1C | O=c1[nH]ccs1 | 159.21 | 40.295 | 0.7468 | 4 | 0 | 19 | 31.23 |
CC1=CSC(N)=C1C(N)=N | Cc1csc(N)c1C(=N)N | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 155.226 | 44.4845 | 0.92279 | 3 | 3 | 19 | 75.89 |
CC1(CN)C=COS1(=O)=O | CC1(CN)C=COS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CO1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
ClC1=CN2C=CC(=C)C2=C1 | C=c1ccn2cc(Cl)cc12 | false | CC1CC2CCC(C)C2C1 | C=c1ccn2cccc12 | 151.596 | 43.147 | 1.7219 | 1 | 0 | 16 | 4.41 |
NC1=C(Cl)C(CC=O)=CO1 | Nc1occ(CC=O)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 159.572 | 37.8984 | 1.2566 | 3 | 1 | 16 | 56.23 |
CC1=C(C=CO)C(Cl)=CN1 | Cc1[nH]cc(Cl)c1C=CO | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 157.6 | 42.2025 | 2.50522 | 1 | 2 | 18 | 36.02 |
CNC(=N)C1=C(N)SC=C1 | CNC(=N)c1ccsc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.226 | 44.6198 | 0.87507 | 3 | 3 | 19 | 61.9 |
CNC(CN)=CS(O)(=O)=O | CNC(=CS(=O)(=O)O)CN | false | CCC(CC)CC(C)(C)C | 166.202 | 37.7457 | -1.1063 | 4 | 3 | 20 | 92.42 | |
COCC1C=CNS1(=O)=O | COCC1C=CNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CN1 | 163.198 | 36.8595 | -0.5519 | 3 | 1 | 19 | 55.4 |
O=S1(=O)CCC2CC=CN12 | O=S1(=O)CCC2CC=CN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2CC=CN21 | 159.21 | 37.7878 | 0.3079 | 2 | 0 | 19 | 37.38 |
CC1=C(N)SC(=C1)[N+]([O-])=O | Cc1cc([N+](=O)[O-])sc1N | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 158.182 | 40.1228 | 1.54692 | 4 | 1 | 16 | 69.16 |
CNS(=O)(=O)NCCC#N | CNS(=O)(=O)NCCC#N | true | CCCCCC(C)(C)CC | 163.202 | 36.2122 | -1.04612 | 3 | 2 | 19 | 81.99 | |
NC1=CC(=O)N2SC=CN12 | Nc1cc(=O)n2sccn12 | false | CC1CC(C)C2CCCC12 | O=c1ccn2ccsn12 | 155.182 | 39.4054 | 0.0427 | 5 | 1 | 15 | 51.91 |
CC1=CC=C2C=C(O)SN12 | Cc1ccc2cc(O)sn12 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsn2c1 | 153.206 | 41.6758 | 2.01482 | 3 | 1 | 17 | 24.64 |
CCC1=C(CNC)SN=N1 | CCc1nnsc1CNC | false | CCCC1CCCC1CC | c1csnn1 | 157.242 | 42.0507 | 0.8199 | 4 | 1 | 21 | 37.81 |
COC=NN=C1NC=CS1 | COC=NN=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 157.198 | 39.7337 | 0.5666 | 4 | 1 | 17 | 49.74 |
CC1=CC(OS1(=O)=O)=NN | CC1=CC(=NN)OS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | N=C1C=CS(=O)(=O)O1 | 162.17 | 35.3842 | -0.4776 | 5 | 1 | 16 | 81.75 |
ClC1=C2N=CC(=C)N2N=C1 | C=c1cnc2c(Cl)cnn12 | false | CC1CCC2C(C)CCC12 | C=c1cnc2ccnn12 | 153.572 | 38.737 | 0.5119 | 3 | 0 | 14 | 30.19 |
C=C1CC(=O)C2=C1SC=N2 | C=C1CC(=O)c2ncsc21 | false | CC1CC(C)C2CCCC12 | C=C1CC(=O)c2ncsc21 | 151.19 | 40.0955 | 1.7427 | 3 | 0 | 15 | 29.96 |
O1C=CC=C1C1=CSN=N1 | c1coc(-c2csnn2)c1 | false | C1CCC(C2CCCC2)C1 | c1coc(-c2csnn2)c1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
CC1=CC(Cl)=C(O)C(Cl)=C1 | Cc1cc(Cl)c(O)c(Cl)c1 | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 177.03 | 42.8638 | 3.00742 | 1 | 1 | 16 | 20.23 |
CNS(=O)(=O)C1=CNN=C1 | CNS(=O)(=O)c1cn[nH]c1 | false | CCC(C)(C)C1CCCC1 | c1cn[nH]c1 | 161.186 | 34.8332 | -0.6822 | 3 | 2 | 17 | 74.85 |
CC1C2CC1OS(=O)(=O)O2 | CC1C2CC1OS(=O)(=O)O2 | true | CC1C2CC1CC(C)(C)C2 | O=S1(=O)OC2CC(C2)O1 | 164.182 | 32.4468 | 0.055 | 4 | 0 | 18 | 52.6 |
CC1CN(C1CN)C(N)=S | CC1CN(C(N)=S)C1CN | false | CCC1C(C)CC1C(C)C | C1CNC1 | 159.258 | 45.4978 | -0.491 | 2 | 2 | 23 | 55.28 |
O=S1(=O)CC=CC11CCC1 | O=S1(=O)CC=CC12CCC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)CC=CC12CCC2 | 158.222 | 39.5088 | 0.8937 | 2 | 0 | 20 | 34.14 |
O1C=C(C=N1)C1=NSN=C1 | c1nocc1-c1cnsn1 | false | C1CCC(C2CCCC2)C1 | c1nocc1-c1cnsn1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
CC(C)(C)OC1=NSN=C1 | CC(C)(C)Oc1cnsn1 | false | CC(C)(C)CC1CCCC1 | c1cnsn1 | 158.226 | 40.29 | 1.7154 | 4 | 0 | 20 | 35.01 |
O=C1NC2CC1CS2(=O)=O | O=C1NC2CC1CS2(=O)=O | true | CC1CC2CC1CC2(C)C | O=C1NC2CC1CS2(=O)=O | 161.182 | 33.8245 | -1.123 | 3 | 1 | 17 | 63.24 |
CCNCS(=O)(=O)CC#C | C#CCS(=O)(=O)CNCC | false | CCCCC(C)(C)CCC | 161.226 | 41.1635 | -0.3986 | 3 | 1 | 21 | 46.17 | |
OC1CC2=NSC=C2C1=O | O=C1c2csnc2CC1O | false | CC1CC2CCCC2C1C | O=C1CCc2nscc21 | 155.178 | 36.1553 | 0.2428 | 4 | 1 | 15 | 50.19 |
O=C1NC(=S)N2CC=CC12 | O=C1NC(=S)N2CC=CC12 | true | CC1CC(C)C2CCCC12 | O=C1NC(=S)N2CC=CC12 | 154.194 | 40.3747 | -0.3585 | 2 | 1 | 16 | 32.34 |
CN(C)C1=NN=C(S1)C=O | CN(C)c1nnc(C=O)s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 157.198 | 39.6235 | 0.4166 | 5 | 0 | 17 | 46.09 |
CNC1CC=C(C)S1(=O)=O | CNC1CC=C(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=CCC1 | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
NN=CCC1=C(Cl)C=CS1 | NN=CCc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 174.656 | 45.7124 | 1.8885 | 3 | 1 | 17 | 38.38 |
CC1(ON=CS1(=O)=O)C#C | C#CC1(C)ON=CS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)C=NOC1 | 159.166 | 35.7348 | -0.2759 | 4 | 0 | 15 | 55.73 |
CC1=C(OC(N)=N)N=CS1 | Cc1scnc1OC(=N)N | false | CC(C)CC1CCCC1C | c1cscn1 | 157.198 | 39.3931 | 0.72379 | 4 | 2 | 17 | 71.99 |
CCC1=C(C)SC=C1C#N | CCc1c(C#N)csc1C | false | CCC1CCC(C)C1CC | c1ccsc1 | 151.234 | 43.149 | 2.4906 | 2 | 0 | 19 | 23.79 |
C=CC(=C)C1=NC(=O)NS1 | C=CC(=C)c1nc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ncs[nH]1 | 154.194 | 41.9657 | 1.0306 | 3 | 1 | 16 | 45.75 |
CCC1=C(CC=C)C=NS1 | C=CCc1cnsc1CC | false | CCCC1CCCC1CC | c1cnsc1 | 153.25 | 45.393 | 2.434 | 2 | 0 | 21 | 12.89 |
CC1=CN=C(COC=C)S1 | C=COCc1ncc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.222 | 41.837 | 2.11162 | 3 | 0 | 19 | 22.12 |
CC1OCC1NS(C)(=O)=O | CC1OCC1NS(C)(=O)=O | true | CC1CCC1CC(C)(C)C | C1COC1 | 165.214 | 37.1815 | -0.6771 | 3 | 1 | 21 | 55.4 |
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