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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=COC=CS(O)(=O)=O | CC=COC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 164.182 | 36.5876 | 0.8956 | 3 | 1 | 18 | 63.6 | |
CC1(C)ON=CCS1(=O)=O | CC1(C)ON=CCS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CC=NOC1 | 163.198 | 37.4428 | 0.1533 | 4 | 0 | 19 | 55.73 |
OC1C2CC1C1=C2SC=C1 | OC1C2CC1c1sccc12 | false | CC1C2CC1C1CCCC21 | c1cc2c(s1)C1CC2C1 | 152.218 | 40.4248 | 1.6935 | 2 | 1 | 18 | 20.23 |
CCC1OC1C1=CSN=N1 | CCC1OC1c1csnn1 | false | CCC1CC1C1CCCC1 | c1snnc1C1CO1 | 156.21 | 37.814 | 1.388 | 4 | 0 | 18 | 38.31 |
CNCC1=NC(=NS1)C#N | CNCc1nc(C#N)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.198 | 37.3877 | 0.12918 | 5 | 1 | 16 | 61.6 |
O=C1NSC=C1CCC#N | N#CCCc1cs[nH]c1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 154.194 | 38.8737 | 0.89258 | 3 | 1 | 16 | 56.65 |
CC1=CC2=C(OC(=C)C2)S1 | C=C1Cc2cc(C)sc2O1 | false | CC1CC2CC(C)CC2C1 | C=C1Cc2ccsc2O1 | 152.218 | 42.528 | 2.50512 | 2 | 0 | 18 | 9.23 |
CC1(CC1N)OS(C)(=O)=O | CC1(OS(C)(=O)=O)CC1N | false | CC1CC1(C)CC(C)(C)C | C1CC1 | 165.214 | 36.9262 | -0.5477 | 4 | 1 | 21 | 69.39 |
CC(=CO)C1=CC(Cl)=CN1 | CC(=CO)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 157.6 | 42.0825 | 2.5869 | 1 | 2 | 18 | 36.02 |
CCNS(=O)(=O)C(C)CC | CCNS(=O)(=O)C(C)CC | true | CCCC(C)(C)C(C)CC | 165.258 | 42.3495 | 0.7242 | 2 | 1 | 25 | 46.17 | |
CC1N2C1(C)CNS2(=O)=O | CC1N2C1(C)CNS2(=O)=O | true | CC1C2C(C)(C)CCC12C | O=S1(=O)NCC2CN21 | 162.214 | 36.6285 | -0.7028 | 2 | 1 | 20 | 49.18 |
NC1CCC1C1=NSC=N1 | NC1CCC1c1ncsn1 | false | CC1CCC1C1CCCC1 | c1nc(C2CCC2)ns1 | 155.226 | 39.8594 | 0.7428 | 4 | 1 | 19 | 51.8 |
CN1C(C=O)=CC(Cl)=C1C | Cc1c(Cl)cc(C=O)n1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 157.6 | 40.5475 | 1.79942 | 2 | 0 | 18 | 22 |
CS(=O)(=O)NC1=NC=CN1 | CS(=O)(=O)Nc1ncc[nH]1 | false | CC(C)(C)CC1CCCC1 | c1c[nH]cn1 | 161.186 | 37.0542 | -0.2188 | 3 | 2 | 17 | 74.85 |
CCC#CC1=CNC(=N)S1 | CCC#Cc1c[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 152.222 | 41.6934 | 1.31717 | 2 | 2 | 18 | 39.64 |
CC=CC1=CSC(=O)N1O | CC=Cc1csc(=O)n1O | false | CCCC1CCC(C)C1C | O=c1[nH]ccs1 | 157.194 | 40.4715 | 1.1802 | 4 | 1 | 17 | 42.23 |
O=S1(=O)NC(CO1)C1CN1 | O=S1(=O)NC(C2CN2)CO1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)NC(C2CN2)CO1 | 164.186 | 33.5862 | -1.8086 | 4 | 2 | 18 | 77.34 |
OCC1CN=C2SC=CN12 | OCC1CN=C2SC=CN21 | false | CCC1CCC2CCCC12 | C1=CN2CCN=C2S1 | 156.21 | 41.7458 | 0.2369 | 4 | 1 | 18 | 35.83 |
CN1C(=N)SC=C1N1CC1 | Cn1c(N2CC2)csc1=N | false | CC1CCC(C2CC2)C1C | N=c1[nH]c(N2CC2)cs1 | 155.226 | 41.3577 | 0.38607 | 4 | 1 | 19 | 31.79 |
CNC=C1CCOS1(=O)=O | CNC=C1CCOS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1CCOS1(=O)=O | 163.198 | 36.6315 | -0.2027 | 4 | 1 | 19 | 55.4 |
CCN1C(CNC1=S)C=C | C=CC1CNC(=S)N1CC | false | CCC1CCC(C)C1CC | S=C1NCCN1 | 156.254 | 46.9657 | 0.751 | 1 | 1 | 22 | 15.27 |
C=C1NS(=O)(=O)C(=O)C1=C | C=C1NS(=O)(=O)C(=O)C1=C | true | CC1CC(C)(C)C(C)C1C | C=C1NS(=O)(=O)C(=O)C1=C | 159.166 | 35.3425 | -0.4841 | 3 | 1 | 15 | 63.24 |
NC1CN(O)C(=S)NC1=C | C=C1NC(=S)N(O)CC1N | false | CC1CC(C)C(C)CC1C | C=C1CCNC(=S)N1 | 159.214 | 41.3416 | -0.5933 | 3 | 3 | 19 | 61.52 |
CC(=O)C1(C)OCS1(=O)=O | CC(=O)C1(C)OCS1(=O)=O | true | CC(C)C1(C)CCC1(C)C | O=S1(=O)COC1 | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
C=C(C#N)C1CNS1(=O)=O | C=C(C#N)C1CNS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 158.182 | 35.4635 | -0.63222 | 3 | 1 | 16 | 69.96 |
CCN(C=O)C(=S)N(C)C | CCN(C=O)C(=S)N(C)C | true | CCC(CC)C(C)C(C)C | 160.242 | 44.729 | 0.3112 | 2 | 0 | 22 | 23.55 | |
OC12CC(C1)C1=C2C=CS1 | OC12CC(C1)c1sccc12 | false | CC12CC(C1)C1CCCC12 | c1cc2c(s1)C1CC2C1 | 152.218 | 40.1908 | 1.8267 | 2 | 1 | 18 | 20.23 |
CC=COC1=C(C)N=CS1 | CC=COc1scnc1C | false | CCCCC1CCCC1C | c1cscn1 | 155.222 | 42.293 | 2.36392 | 3 | 0 | 19 | 22.12 |
CCC(=C)S(=O)(=O)C(C)O | C=C(CC)S(=O)(=O)C(C)O | false | CCC(C)C(C)(C)C(C)C | 164.226 | 40.0316 | 0.6632 | 3 | 1 | 22 | 54.37 | |
CNC1C(N)C1S(O)(=O)=O | CNC1C(N)C1S(=O)(=O)O | false | CCC1C(C)C1C(C)(C)C | C1CC1 | 166.202 | 36.1597 | -1.8283 | 4 | 3 | 20 | 92.42 |
CNS(=O)(=O)C(=O)NC=C | C=CNC(=O)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 164.186 | 36.7082 | -0.6113 | 3 | 2 | 18 | 75.27 | |
CN=C1NN2CC2S1(=O)=O | CN=C1NN2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | N=C1NN2CC2S1(=O)=O | 161.186 | 35.9085 | -1.4531 | 4 | 1 | 17 | 61.54 |
CCC(O)(C#C)S(O)(=O)=O | C#CC(O)(CC)S(=O)(=O)O | false | CCC(C)(CC)C(C)(C)C | 164.182 | 35.6224 | -0.394 | 3 | 2 | 18 | 74.6 | |
CC1=NC(C=CC=C)=CS1 | C=CC=Cc1csc(C)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 151.234 | 46.082 | 2.65072 | 2 | 0 | 19 | 12.89 |
CNCCCN(C)C(N)=S | CNCCCN(C)C(N)=S | true | CCCCCC(C)C(C)C | 161.274 | 47.9591 | -0.2287 | 2 | 2 | 25 | 41.29 | |
N=C(C=O)N=C1SNC=C1 | N=C(C=O)N=c1cc[nH]s1 | false | CCC(C)CC1CCCC1 | N=c1cc[nH]s1 | 155.182 | 38.0234 | 0.15307 | 3 | 2 | 15 | 69.07 |
CCC1NC(=S)NC1CO | CCC1NC(=S)NC1CO | true | CCC1CC(C)CC1CC | S=C1NCCN1 | 160.242 | 43.8222 | -0.3964 | 2 | 3 | 22 | 44.29 |
NCC1C(OS1(=O)=O)C#C | C#CC1OS(=O)(=O)C1CN | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCO1 | 161.182 | 35.4682 | -1.3245 | 4 | 1 | 17 | 69.39 |
CC1=NSC=C1C(=C)C=C | C=CC(=C)c1csnc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 151.234 | 46.082 | 2.65072 | 2 | 0 | 19 | 12.89 |
NC1(CCC1)C1=CSN=C1 | NC1(c2cnsc2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1nscc1C1CCC1 | 154.238 | 41.8304 | 1.481 | 3 | 1 | 20 | 38.91 |
CC#CC1=NC(CO)=CS1 | CC#Cc1nc(CO)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 40.5888 | 1.0068 | 3 | 1 | 17 | 33.12 |
N#CC1=CCC2=CSC=C12 | N#CC1=CCc2cscc21 | false | CCC1CCC2CCCC12 | C1=Cc2cscc2C1 | 147.202 | 41.613 | 2.21118 | 2 | 0 | 15 | 23.79 |
NC(=S)N1CC=COC=N1 | NC(=S)N1CC=COC=N1 | true | CC(C)C1CCCCCC1 | C1=COC=NNC1 | 157.198 | 42.2084 | 0.0192 | 3 | 1 | 17 | 50.85 |
CC(C)NS(=O)(=O)CCO | CC(C)NS(=O)(=O)CCO | true | CCCC(C)(C)CC(C)C | 167.23 | 39.1443 | -0.6935 | 3 | 2 | 23 | 66.4 | |
OCC=CC1=CNC(=O)S1 | O=c1[nH]cc(C=CCO)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 41.0595 | 0.4419 | 3 | 2 | 17 | 53.09 |
NC(=O)C1=CC(C=O)=CS1 | NC(=O)c1cc(C=O)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 155.178 | 38.2244 | 0.6595 | 3 | 1 | 15 | 60.16 |
O=CC1NC(=S)NC11CC1 | O=CC1NC(=S)NC12CC2 | false | CCC1CC(C)CC12CC2 | S=C1NCC2(CC2)N1 | 156.21 | 40.6864 | -0.4358 | 2 | 2 | 18 | 41.13 |
C#CC1=NC2=C(S1)N=NO2 | C#Cc1nc2onnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2onnc2s1 | 151.15 | 35.411 | 0.6606 | 5 | 0 | 11 | 51.81 |
ON=CC1NC(=S)N2CC12 | ON=CC1NC(=S)N2CC12 | true | CCCC1CC(C)C2CC12 | S=C1NCC2CN12 | 157.198 | 40.2942 | -0.6127 | 3 | 2 | 17 | 47.63 |
CCN=C1C=C(O)SN1N | CCN=c1cc(O)sn1N | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 159.214 | 40.2282 | -0.1104 | 5 | 2 | 19 | 63.54 |
CCOCC=CS(O)(=O)=O | CCOCC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 166.198 | 37.1816 | 0.4244 | 3 | 1 | 20 | 63.6 | |
CCC1NC(=S)NC1(C)C | CCC1NC(=S)NC1(C)C | true | CCC1CC(C)CC1(C)C | S=C1NCCN1 | 158.27 | 47.0274 | 1.0213 | 1 | 2 | 24 | 24.06 |
CC(CN)C1=NSC=C1C | Cc1csnc1C(C)CN | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.254 | 44.3204 | 1.51372 | 3 | 1 | 22 | 38.91 |
CC(C)CN1SC(=N)N=C1 | CC(C)Cn1cnc(=N)s1 | false | CC(C)CC1CCC(C)C1 | N=c1nc[nH]s1 | 157.242 | 40.7967 | 1.08007 | 4 | 1 | 21 | 41.67 |
O=S1(=O)CC2CON=C2N1 | O=S1(=O)CC2CON=C2N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2CON=C2N1 | 162.17 | 33.7995 | -1.1207 | 4 | 1 | 16 | 67.76 |
CC1=C(SC=N1)C(O)C=C | C=CC(O)c1scnc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 155.222 | 42.0078 | 1.67092 | 3 | 1 | 19 | 33.12 |
CC(N)(CS(O)(=O)=O)C#C | C#CC(C)(N)CS(=O)(=O)O | false | CCC(C)(C)CC(C)(C)C | 163.198 | 37.841 | -0.7752 | 3 | 2 | 19 | 80.39 | |
COCC1CN(C1)C(N)=S | COCC1CN(C(N)=S)C1 | false | CCCC1CC(C(C)C)C1 | C1CNC1 | 160.242 | 43.7244 | -0.1918 | 2 | 1 | 22 | 38.49 |
O=C1NN=CC2=C1C=CS2 | O=c1[nH]ncc2sccc12 | false | CC1CCCC2CCCC12 | O=c1[nH]ncc2sccc12 | 152.178 | 40.2407 | 0.9846 | 3 | 1 | 14 | 45.75 |
CC1(C)CC1NNC(N)=S | CC1(C)CC1NNC(N)=S | true | CC(C)CCC1CC1(C)C | C1CC1 | 159.258 | 45.2428 | 0.1227 | 2 | 3 | 23 | 50.08 |
O=S1(=O)C=CC(=N1)N1CC1 | O=S1(=O)C=CC(N2CC2)=N1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=CC(N2CC2)=N1 | 158.182 | 37.0678 | -0.4424 | 3 | 0 | 16 | 49.51 |
C(C1CCO1)C1=NC=NS1 | c1nsc(CC2CCO2)n1 | false | C1CCC(CC2CCC2)C1 | c1nsc(CC2CCO2)n1 | 156.21 | 37.97 | 0.8695 | 4 | 0 | 18 | 35.01 |
CCN1C=NC(=O)C(Cl)=C1 | CCn1cnc(=O)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | O=c1cc[nH]cn1 | 158.588 | 39.181 | 0.9166 | 3 | 0 | 17 | 34.89 |
CC1CC2=C(Cl)C(=O)ON12 | CC1Cc2c(Cl)c(=O)on21 | false | CC1CC2C(C)CC2C1C | O=c1cc2n(o1)CC2 | 159.572 | 36.393 | 1.2118 | 3 | 0 | 16 | 35.14 |
CC1=C(CN)C(=N)N(O)S1 | Cc1sn(O)c(=N)c1CN | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 159.214 | 37.9766 | 0.03349 | 5 | 3 | 19 | 75.03 |
CC(CN)C1=CC=C(O)S1 | CC(CN)c1ccc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.238 | 43.4532 | 1.5159 | 3 | 2 | 21 | 46.25 |
CC1=NSC=C1C(O)C#C | C#CC(O)c1csnc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 153.206 | 40.6438 | 1.11812 | 3 | 1 | 17 | 33.12 |
CCC1CC1(N)S(N)(=O)=O | CCC1CC1(N)S(N)(=O)=O | true | CCC1CC1(C)C(C)(C)C | C1CC1 | 164.23 | 38.4236 | -0.6402 | 3 | 2 | 22 | 86.18 |
CON=CNC(=S)N1CC1 | CON=CNC(=S)N1CC1 | true | CCCCCC(C)C1CC1 | C1CN1 | 159.214 | 42.8077 | -0.2338 | 3 | 1 | 19 | 36.63 |
CCC1=C(O)SC(OC)=C1 | CCc1cc(OC)sc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 158.222 | 41.9138 | 2.0247 | 3 | 1 | 20 | 29.46 |
CC1CCONS(=O)(=O)C1 | CC1CCONS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCCON1 | 165.214 | 36.6555 | -0.1228 | 3 | 1 | 21 | 55.4 |
O=CCOCC1=CC=NS1 | O=CCOCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.194 | 37.834 | 0.8586 | 4 | 0 | 17 | 39.19 |
CC#CC1=NSC(C)=C1O | CC#Cc1nsc(C)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 153.206 | 41.0678 | 1.52852 | 3 | 1 | 17 | 33.12 |
CCOC1=CC(=N)N(N)S1 | CCOc1cc(=N)n(N)s1 | false | CCCC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 159.214 | 39.4831 | 0.14157 | 5 | 2 | 19 | 64.03 |
NN1C=C(Cl)C=C1C=NO | Nn1cc(Cl)cc1C=NO | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.576 | 38.9729 | 0.6634 | 4 | 2 | 16 | 63.54 |
CC=CC(C)C1=NC=NS1 | CC=CC(C)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 154.238 | 43.138 | 2.2177 | 3 | 0 | 20 | 25.78 |
CNC1=CNS(=O)(=O)C1=N | CNC1=CNS(=O)(=O)C1=N | true | CCC1CCC(C)(C)C1C | N=C1C=CNS1(=O)=O | 161.186 | 36.9249 | -1.04253 | 4 | 3 | 17 | 82.05 |
NC=CS(=O)(=O)C(O)C#C | C#CC(O)S(=O)(=O)C=CN | false | CCCC(C)(C)C(C)CC | 161.182 | 37.087 | -1.2173 | 4 | 2 | 17 | 80.39 | |
CC1CCN(O)C(=S)N1C | CC1CCN(O)C(=S)N1C | true | CC1CCC(C)C(C)C1C | S=C1NCCCN1 | 160.242 | 42.9325 | 0.6865 | 2 | 1 | 22 | 26.71 |
CN=C1CN(C)S(=O)(=O)N1 | CN=C1CN(C)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | N=C1CNS(=O)(=O)N1 | 163.202 | 38.0445 | -1.2055 | 3 | 1 | 19 | 61.77 |
O=C1CNC(=S)N1N1CC1 | O=C1CNC(=S)N1N1CC1 | true | CC1CCC(C)C1C1CC1 | O=C1CNC(=S)N1N1CC1 | 157.198 | 39.0197 | -1.0663 | 3 | 1 | 17 | 35.35 |
CCC=C(OC)S(O)(=O)=O | CCC=C(OC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 166.198 | 36.9316 | 0.772 | 3 | 1 | 20 | 63.6 | |
CC1=NC(CN)=NS1(=O)=O | CC1=NC(CN)=NS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=NC=N1 | 161.186 | 38.5182 | -0.8946 | 4 | 1 | 17 | 84.88 |
NN1C(=N)SC=C1[N+]([O-])=O | N=c1scc([N+](=O)[O-])n1N | false | CC(C)C1CCC(C)C1C | N=c1[nH]ccs1 | 160.158 | 34.9685 | -0.34893 | 6 | 2 | 14 | 97.94 |
CC1CNC2=C1SC(=O)N2 | CC1CNc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)CCN2 | 156.21 | 41.8444 | 0.9654 | 3 | 2 | 18 | 44.89 |
CCCON1SC(=O)C=C1 | CCCOn1ccc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 159.21 | 40.317 | 0.7484 | 4 | 0 | 19 | 31.23 |
CC1=C(SC=C1)C1CNC1 | Cc1ccsc1C1CNC1 | false | CC1CCCC1C1CCC1 | c1csc(C2CNC2)c1 | 153.25 | 44.6667 | 1.74332 | 2 | 1 | 21 | 12.03 |
C=CC1=C(CC#C)SC=C1 | C#CCc1sccc1C=C | false | CCCC1CCCC1CC | c1ccsc1 | 148.23 | 46.947 | 2.5668 | 1 | 0 | 18 | 0 |
NC12CNC1CNS2(=O)=O | NC12CNC1CNS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)NCC2NCC21 | 163.202 | 35.6316 | -2.4538 | 4 | 3 | 19 | 84.22 |
C=CC(C=O)C1=CSC=N1 | C=CC(C=O)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 153.206 | 41.116 | 1.6116 | 3 | 0 | 17 | 29.96 |
C#CCCCC1=NSC=N1 | C#CCCCc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 152.222 | 41.68 | 1.494 | 3 | 0 | 18 | 25.78 |
CC1=C(CC2CC2)SN=C1 | Cc1cnsc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CC2)sn1 | 153.25 | 43.279 | 2.40402 | 2 | 0 | 21 | 12.89 |
CN(C(N)=S)C1=NCCO1 | CN(C(N)=S)C1=NCCO1 | true | CC(C)C(C)C1CCCC1 | C1=NCCO1 | 159.214 | 42.8024 | -0.452 | 3 | 1 | 19 | 50.85 |
C=CC12NC(C=C1)S2(=O)=O | C=CC12C=CC(N1)S2(=O)=O | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2C=CC1N2 | 157.194 | 37.9115 | -0.2174 | 3 | 1 | 17 | 46.17 |
CC1CC=CCS(=O)(=O)N1 | CC1CC=CCS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CC=CCCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
CNC(=S)N(O)C(=N)C=C | C=CC(=N)N(O)C(=S)NC | false | CCC(C)C(C)C(C)CC | 159.214 | 43.2069 | 0.34517 | 3 | 3 | 19 | 59.35 | |
C=C1C=NN=CNS1(=O)=O | C=C1C=NN=CNS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1C=NN=CNS1(=O)=O | 159.17 | 38.1795 | -0.5528 | 4 | 1 | 15 | 70.89 |
CC(C)C1=C(O)SC(=O)N1 | CC(C)c1[nH]c(=O)sc1O | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 159.21 | 40.6935 | 1.2654 | 3 | 2 | 19 | 53.09 |
CC1(C)NC(=S)NC1C#N | CC1(C)NC(=S)NC1C#N | true | CCC1CC(C)CC1(C)C | S=C1NCCN1 | 155.226 | 42.3494 | 0.13488 | 2 | 2 | 19 | 47.85 |
CC1C(C#N)C2=NSC=C12 | CC1c2csnc2C1C#N | false | CCC1C(C)C2CCCC12 | c1snc2c1CC2 | 150.206 | 38.883 | 1.86738 | 3 | 0 | 16 | 36.68 |
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