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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NSC2=C1N1CC1C2 | Cc1nsc2c1N1CC1C2 | false | CC1CCC2CC3CC3C12 | c1nsc2c1N1CC1C2 | 152.222 | 41.689 | 1.19622 | 3 | 0 | 18 | 15.9 |
N=CN1OCC2=C1N=CS2 | N=CN1OCc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CON2 | 155.182 | 38.1657 | 1.00177 | 4 | 1 | 15 | 49.21 |
CC1=NC2=C(SC=C2)C1=C | C=C1C(C)=Nc2ccsc21 | false | CC1CC2CCCC2C1C | C=C1C=Nc2ccsc21 | 149.218 | 46.122 | 2.8673 | 2 | 0 | 17 | 12.36 |
CC=CC(=C)C1=CSN=C1 | C=C(C=CC)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
CNC1(C)CC1S(N)(=O)=O | CNC1(C)CC1S(N)(=O)=O | true | CCC1(C)CC1C(C)(C)C | C1CC1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
CCC1=CSN=C1C1CC1 | CCc1csnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1cc(C2CC2)ns1 | 153.25 | 43.467 | 2.5829 | 2 | 0 | 21 | 12.89 |
CC(C)(O)C1CS(=O)(=O)O1 | CC(C)(O)C1CS(=O)(=O)O1 | true | CC1(C)CC(C(C)(C)C)C1 | O=S1(=O)CCO1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
N1C=C(C=N1)C1=NSC=C1 | c1cc(-c2cn[nH]c2)ns1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cn[nH]c2)ns1 | 151.194 | 39.6957 | 1.5332 | 3 | 1 | 15 | 41.57 |
C=C1OC2=C(C=CS2)N=C1 | C=C1C=Nc2ccsc2O1 | false | CC1CCC2CCCC2C1 | C=C1C=Nc2ccsc2O1 | 151.19 | 42.239 | 2.3565 | 3 | 0 | 15 | 21.59 |
CC(OC=O)C1=CSC=C1 | CC(OC=O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.206 | 39.883 | 1.9821 | 3 | 0 | 18 | 26.3 |
C1CC(C=C1)C1=CC=CS1 | C1=CC(c2cccs2)CC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2cccs2)CC1 | 150.246 | 45.434 | 3.1817 | 1 | 0 | 20 | 0 |
CC1COC(NC(N)=S)=N1 | CC1COC(NC(N)=S)=N1 | true | CC(C)CC1CCC(C)C1 | C1=NCCO1 | 159.214 | 42.7701 | -0.4057 | 3 | 2 | 19 | 59.64 |
NS(=O)(=O)C#CC(=C)C=O | C=C(C#CS(N)(=O)=O)C=O | false | CCC(C)CCC(C)(C)C | 159.166 | 36.0872 | -1.0091 | 3 | 1 | 15 | 77.23 | |
CC(C)NC(=S)NC(C)C | CC(C)NC(=S)NC(C)C | true | CC(C)CC(C)CC(C)C | 160.286 | 49.1414 | 1.2673 | 1 | 2 | 26 | 24.06 | |
CCC(=CC)C1=NSC=N1 | CC=C(CC)c1ncsn1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 154.238 | 43.851 | 2.3514 | 3 | 0 | 20 | 25.78 |
OC1CNC(=S)NC2CC12 | OC1CNC(=S)NC2CC12 | true | CC1CCC(C)C2CC2C1 | S=C1NCCC2CC2N1 | 158.226 | 41.6382 | -0.7865 | 2 | 3 | 20 | 44.29 |
C=CCN1CC=CNC1=S | C=CCN1CC=CNC1=S | true | CCCC1CCCCC1C | S=C1NC=CCN1 | 154.238 | 46.6437 | 0.8762 | 1 | 1 | 20 | 15.27 |
CN1C(=O)CC2=C1SN=C2 | CN1C(=O)Cc2cnsc21 | false | CC1CC2CCCC2C1C | O=C1Cc2cnsc2N1 | 154.194 | 39.228 | 0.662 | 3 | 0 | 16 | 33.2 |
CC1C(C)=CC(O)S1(=O)=O | CC1=CC(O)S(=O)(=O)C1C | false | CC1CC(C)C(C)(C)C1C | O=S1(=O)CC=CC1 | 162.21 | 38.1456 | 0.068 | 3 | 1 | 20 | 54.37 |
O=S1(=O)OC=C2OC=CC12 | O=S1(=O)OC=C2OC=CC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)OC=C2OC=CC21 | 160.15 | 32.1008 | 0.1003 | 4 | 0 | 14 | 52.6 |
NCC1=CSN=C1C1CC1 | NCc1csnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1cc(C2CC2)ns1 | 154.238 | 41.9804 | 1.4792 | 3 | 1 | 20 | 38.91 |
O=S1(=O)OC2CNC2C=C1 | O=S1(=O)C=CC2NCC2O1 | false | CC1(C)CCC2CCC2C1 | O=S1(=O)C=CC2NCC2O1 | 161.182 | 34.7235 | -0.7995 | 4 | 1 | 17 | 55.4 |
CNC1=C(SC=C1)N(C)C | CNc1ccsc1N(C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.254 | 48.1927 | 1.8558 | 3 | 1 | 22 | 15.27 |
COS(=O)(=O)C(C#C)C#N | C#CC(C#N)S(=O)(=O)OC | false | CCC(CC)C(C)(C)CC | 159.166 | 34.1628 | -0.51202 | 4 | 0 | 15 | 67.16 | |
O=CC1=NN2N=CSC2=C1 | O=Cc1cc2scnn2n1 | false | CCC1CC2CCCC2C1 | c1cc2scnn2n1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
CCC1=NSC=C1C(C)=C | C=C(C)c1csnc1CC | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
NC1=NC(N)=C(CC#C)S1 | C#CCc1sc(N)nc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 153.21 | 43.4758 | 0.4832 | 4 | 2 | 17 | 64.93 |
CN(C)CCOS(C)(=O)=O | CN(C)CCOS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 167.23 | 39.3498 | -0.4758 | 4 | 0 | 23 | 46.61 | |
NCC(=O)NC1=CC=NS1 | NCC(=O)Nc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.198 | 39.7981 | 0.0403 | 4 | 2 | 17 | 68.01 |
NCC1=COC2=CSC=C12 | NCc1coc2cscc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2o1 | 153.206 | 41.9824 | 1.953 | 3 | 1 | 17 | 39.16 |
CN(C)C1=C2NCC2=CS1 | CN(C)c1scc2c1NC2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CN2 | 154.238 | 45.9727 | 1.7396 | 3 | 1 | 20 | 15.27 |
COCC1=CSN=C1OC | COCc1csnc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 159.21 | 39.379 | 1.2981 | 4 | 0 | 19 | 31.35 |
O=CN1C2CCS(=O)(=O)C12 | O=CN1C2CCS(=O)(=O)C21 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)CCC2NC21 | 161.182 | 33.8828 | -1.0284 | 3 | 0 | 17 | 54.22 |
CC(N)=C(C=C)S(N)(=O)=O | C=CC(=C(C)N)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 162.214 | 40.1916 | -0.3489 | 3 | 2 | 20 | 86.18 | |
CNC1=C(OC)C=C(O)S1 | CNc1sc(O)cc1OC | false | CCC1CC(C)CC1CC | c1ccsc1 | 159.21 | 42.0825 | 1.504 | 4 | 2 | 19 | 41.49 |
CC(=C)C1=C(Cl)C(N)=CO1 | C=C(C)c1occ(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 157.6 | 42.8384 | 2.5483 | 2 | 1 | 18 | 39.16 |
ClC1=COC2=C1C=CNO2 | Clc1coc2c1C=CNO2 | false | CC1CCC2CCCCC12 | C1=Cc2ccoc2ON1 | 157.556 | 36.5157 | 1.8007 | 3 | 1 | 14 | 34.4 |
CCC(NS(N)(=O)=O)C#N | CCC(C#N)NS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 163.202 | 35.9349 | -0.91832 | 3 | 2 | 19 | 95.98 | |
O=C1SC=C(CC2CC2)S1 | O=c1scc(CC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1scc(CC2CC2)s1 | 172.274 | 44.894 | 2.1223 | 3 | 0 | 18 | 17.07 |
OC(=CC1=CSC=C1)C#C | C#CC(O)=Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 150.202 | 43.7578 | 2.2802 | 2 | 1 | 16 | 20.23 |
CN1CC1C1=NC=C(O)S1 | CN1CC1c1ncc(O)s1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CN2)n1 | 156.21 | 39.1498 | 0.8352 | 4 | 1 | 18 | 36.13 |
COC1=C(C)SC(CO)=C1 | COc1cc(CO)sc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 158.222 | 41.5308 | 1.55742 | 3 | 1 | 20 | 29.46 |
CC1=C(O)C2=C(SC=C2)S1 | Cc1sc2sccc2c1O | false | CC1CC2CCCC2C1C | c1cc2ccsc2s1 | 170.258 | 46.1038 | 2.97682 | 3 | 1 | 16 | 20.23 |
CC(C)C1=CSC(S1)=NO | CC(C)c1csc(=NO)s1 | false | CCC1CCC(C(C)C)C1 | N=c1sccs1 | 175.278 | 43.6345 | 2.2229 | 4 | 1 | 19 | 32.59 |
CCNCC1=CSC(O)=C1 | CCNCc1csc(O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.238 | 43.3645 | 1.5632 | 3 | 2 | 21 | 32.26 |
CC1=CSC=C1COC=O | Cc1cscc1COC=O | false | CCCCC1CCCC1C | c1ccsc1 | 156.206 | 39.909 | 1.72952 | 3 | 0 | 18 | 26.3 |
COCC1=C(Cl)C=CN1N | COCc1c(Cl)ccn1N | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 160.604 | 40.3054 | 1.0017 | 3 | 1 | 19 | 40.18 |
CC1(CS(=O)(=O)C#C)CC1 | C#CS(=O)(=O)CC1(C)CC1 | false | CCC(C)(C)CC1(C)CC1 | C1CC1 | 158.222 | 39.9608 | 0.792 | 2 | 0 | 20 | 34.14 |
CC1(CNC1)C1=NSN=C1 | CC1(c2cnsn2)CNC1 | false | CC1(C2CCCC2)CCC1 | c1nsnc1C1CNC1 | 155.226 | 40.1307 | 0.399 | 4 | 1 | 19 | 37.81 |
CCC(=O)N1SC=CC1=O | CCC(=O)n1sccc1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 157.194 | 39.4965 | 0.96 | 4 | 0 | 17 | 39.07 |
NN1C(=O)CC2=CSC=C12 | NN1C(=O)Cc2cscc21 | false | CC1CC2CCCC2C1C | O=C1Cc2cscc2N1 | 154.194 | 39.6964 | 0.5109 | 3 | 1 | 16 | 46.33 |
CC1C2=NSN=C2C1(C)O | CC1c2nsnc2C1(C)O | false | CC1C2CCCC2C1(C)C | C1Cc2nsnc21 | 156.21 | 37.8948 | 0.8627 | 4 | 1 | 18 | 46.01 |
CNN(C=O)S(=O)(=O)C#C | C#CS(=O)(=O)N(C=O)NC | false | CCC(CC)C(C)(C)CC | 162.17 | 34.7155 | -1.5003 | 4 | 1 | 16 | 66.48 | |
NC(C#C)C1=C(Cl)C=NN1 | C#CC(N)c1[nH]ncc1Cl | false | CCC(C)C1CCCC1C | c1cn[nH]c1 | 155.588 | 39.3591 | 0.6961 | 2 | 2 | 16 | 54.7 |
CC(=NN)C1=NOC=C1Cl | CC(=NN)c1nocc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 159.576 | 37.9114 | 1.0107 | 4 | 1 | 16 | 64.41 |
O=CC1=CCC(=O)S1(=O)=O | O=CC1=CCC(=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=C1CC=CS1(=O)=O | 160.15 | 32.6908 | -0.5857 | 4 | 0 | 14 | 68.28 |
NCC=CC1=NC(=O)NS1 | NCC=Cc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 157.198 | 40.8231 | -0.1967 | 4 | 2 | 17 | 71.77 |
COC1=CC2CC2S1(=O)=O | COC1=CC2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)C=CC2CC21 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
CC(=NO)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(C)=NO | false | CCCC(C)(C)C(C)CC | 161.182 | 37.5153 | -0.158 | 4 | 1 | 17 | 66.73 | |
O=CC12CN1C=NS2(=O)=O | O=CC12CN1C=NS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)N=CN2CC21 | 160.154 | 32.9128 | -1.4311 | 4 | 0 | 14 | 66.58 |
CC1CCN1S(=O)(=O)NO | CC1CCN1S(=O)(=O)NO | true | CCC(C)(C)C1CCC1C | C1CNC1 | 166.202 | 34.627 | -0.6958 | 3 | 2 | 20 | 69.64 |
CC1(O)C(=N)NCS1(=O)=O | CC1(O)C(=N)NCS1(=O)=O | true | CC1CCC(C)(C)C1(C)C | N=C1CS(=O)(=O)CN1 | 164.186 | 35.273 | -1.35233 | 4 | 3 | 18 | 90.25 |
CCC(C)NS(=O)(=O)OC | CCC(C)NS(=O)(=O)OC | true | CCC(C)CC(C)(C)CC | 167.23 | 38.8175 | 0.2657 | 3 | 1 | 23 | 55.4 | |
CCC1=NC(CO)=C(N)S1 | CCc1nc(CO)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 158.226 | 41.8272 | 0.78 | 4 | 2 | 20 | 59.14 |
CNC1C(O)CNS1(=O)=O | CNC1C(O)CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCCN1 | 166.202 | 35.777 | -2.1742 | 4 | 3 | 20 | 78.43 |
CC1=NC2=C(CC2)C=C1Cl | Cc1nc2c(cc1Cl)CC2 | false | CC1CC2CCC2CC1C | c1cnc2c(c1)CC2 | 153.612 | 41.392 | 2.14202 | 1 | 0 | 18 | 12.89 |
NS(=O)(=O)CC1=COCC1 | NS(=O)(=O)CC1=COCC1 | true | CC(C)(C)CC1CCCC1 | C1=COCC1 | 163.198 | 36.6262 | -0.4209 | 3 | 1 | 19 | 69.39 |
CC1CNCS(=O)(=O)NN1 | CC1CNCS(=O)(=O)NN1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCCNN1 | 165.218 | 37.5229 | -1.6404 | 4 | 3 | 21 | 70.23 |
O=C1CC(CS1(=O)=O)C#N | N#CC1CC(=O)S(=O)(=O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=C1CCCS1(=O)=O | 159.166 | 32.5138 | -0.52872 | 4 | 0 | 15 | 75 |
CC1=NC(OCC=C)=CS1 | C=CCOc1csc(C)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.222 | 42.543 | 2.01632 | 3 | 0 | 19 | 22.12 |
C1OC=COC2=CSC=C12 | C1=COc2cscc2CO1 | false | C1CCC2CCCC2CC1 | C1=COc2cscc2CO1 | 154.19 | 38.876 | 2.1283 | 3 | 0 | 16 | 18.46 |
O=S1(=O)OCCC2CNC12 | O=S1(=O)OCCC2CNC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)OCCC2CNC21 | 163.198 | 34.7695 | -0.718 | 4 | 1 | 19 | 55.4 |
CC1=CC(=N)C=C(Cl)C=N1 | Cc1cc(=N)cc(Cl)cn1 | false | CC1CCC(C)CC(C)C1 | N=c1cccncc1 | 154.6 | 39.8387 | 1.52289 | 2 | 1 | 17 | 36.74 |
S=C1NCC2CC(N1)C=C2 | S=C1NCC2C=CC(C2)N1 | false | CC1CCC2CCC(C1)C2 | S=C1NCC2C=CC(C2)N1 | 154.238 | 44.7714 | 0.4088 | 1 | 2 | 20 | 24.06 |
CC1=NSC(C=NN)=C1C | Cc1nsc(C=NN)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 155.226 | 43.3694 | 1.05254 | 4 | 1 | 19 | 51.27 |
C1CC2=C(SC=N2)C=CO1 | C1=Cc2scnc2CCO1 | false | C1CCC2CCCC2CC1 | C1=Cc2scnc2CCO1 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
OC1=C(Cl)C=C2C=CSN12 | Oc1c(Cl)cc2ccsn12 | false | CC1CC2CCCC2C1C | c1cc2ccsn2c1 | 173.624 | 41.9488 | 2.3598 | 3 | 1 | 14 | 24.64 |
CC#CCC1=NC(=O)SN1 | CC#CCc1nc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 154.194 | 39.8887 | 0.3972 | 3 | 1 | 16 | 45.75 |
CN=C1N=C(SN1C)C=C | C=Cc1nc(=NC)n(C)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ncs[nH]1 | 155.226 | 42.663 | 0.6551 | 4 | 0 | 19 | 30.18 |
CCC1=NC(=NC)N(O)S1 | CCc1nc(=NC)n(O)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ncs[nH]1 | 159.214 | 38.1535 | 0.2748 | 5 | 1 | 19 | 50.41 |
COCC1=CSC=C1C#C | C#Cc1cscc1COC | false | CCCC1CCCC1CC | c1ccsc1 | 152.218 | 42.967 | 1.8758 | 2 | 0 | 18 | 9.23 |
N=C1NS(=O)(=O)C(=O)C=C1 | N=C1C=CC(=O)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)C1 | N=C1C=CC(=O)S(=O)(=O)N1 | 160.154 | 33.9292 | -1.02053 | 4 | 2 | 14 | 87.09 |
CCN=CNS(=O)(=O)OC | CCN=CNS(=O)(=O)OC | true | CCCCCC(C)(C)CC | 166.202 | 38.0975 | -0.4846 | 4 | 1 | 20 | 67.76 | |
CC1NNS(=O)(=O)N2CC12 | CC1NNS(=O)(=O)N2CC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)NNCC2CN21 | 163.202 | 35.1472 | -1.5883 | 3 | 2 | 19 | 61.21 |
CCC=CS(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)C=CCC | false | CCCCC(C)(C)C(C)C | 160.238 | 43.1648 | 1.8585 | 2 | 0 | 22 | 34.14 | |
CC1=CC2COC1S2(=O)=O | CC1=CC2COC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | O=S1(=O)C2C=CC1OC2 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CC=C1C=CS(=O)(=O)C1O | CC=C1C=CS(=O)(=O)C1O | true | CCC1CCC(C)(C)C1C | C=C1C=CS(=O)(=O)C1 | 160.194 | 37.8236 | 0.1932 | 3 | 1 | 18 | 54.37 |
CC1=NSC2=C1OC=C2N | Cc1nsc2c(N)coc12 | false | CC1CCC2C(C)CCC12 | c1cc2sncc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
NN1N=C(C#C)C(Cl)=C1O | C#Cc1nn(N)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 157.56 | 36.9872 | -0.0628 | 4 | 2 | 14 | 64.07 |
CCC1(C)NC2=CSN=C12 | CCC1(C)Nc2csnc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1NC2 | 154.238 | 43.3797 | 2.1938 | 3 | 1 | 20 | 24.92 |
CN(C(=N)C=C)S(C)(=O)=O | C=CC(=N)N(C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.214 | 40.5305 | 0.04107 | 3 | 1 | 20 | 61.23 | |
CC1=CC(N)=NC(N)=C1Cl | Cc1cc(N)nc(N)c1Cl | false | CC1CC(C)C(C)C(C)C1 | c1ccncc1 | 157.604 | 42.8088 | 1.20782 | 3 | 2 | 18 | 64.93 |
O=S1(=O)CC2NC2C=CO1 | O=S1(=O)CC2NC2C=CO1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CC2NC2C=CO1 | 161.182 | 34.7235 | -0.7995 | 4 | 1 | 17 | 65.31 |
NC1=NSC(=N1)C(=C)C=O | C=C(C=O)c1nc(N)ns1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 155.182 | 39.4194 | 0.3324 | 5 | 1 | 15 | 68.87 |
NCC1=CC(=O)NC=C1Cl | NCc1cc(=O)[nH]cc1Cl | false | CCC1CC(C)CCC1C | O=c1cccc[nH]1 | 158.588 | 39.9641 | 0.487 | 2 | 2 | 17 | 58.88 |
O=C1CCNCS(=O)(=O)C1 | O=C1CCNCS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=C1CCNCS(=O)(=O)C1 | 163.198 | 36.2805 | -1.0789 | 4 | 1 | 19 | 63.24 |
CC12CC1ON=CS2(=O)=O | CC12CC1ON=CS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)C=NOC2CC21 | 161.182 | 35.3068 | -0.0943 | 4 | 0 | 17 | 55.73 |
CC1OS(=O)(=O)N(C)C1C | CC1OS(=O)(=O)N(C)C1C | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)NCCO1 | 165.214 | 36.6918 | -0.0298 | 3 | 0 | 21 | 46.61 |
CNC(=S)NC1(C)COC1 | CNC(=S)NC1(C)COC1 | true | CCC(C)CC1(C)CCC1 | C1COC1 | 160.242 | 44.0174 | -0.1308 | 2 | 2 | 22 | 33.29 |
COCC1=CSC=C1CO | COCc1cscc1CO | false | CCCC1CCCC1CC | c1ccsc1 | 158.222 | 40.9548 | 1.3868 | 3 | 1 | 20 | 29.46 |
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