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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1CN2SC=NC2=N1 | CCC1CN2SC=NC2=N1 | true | CCC1CC2CCCC2C1 | C1=NC2=NCCN2S1 | 155.226 | 44.303 | 1.1267 | 4 | 0 | 19 | 27.96 |
O=CC12OC1CCS2(=O)=O | O=CC12OC1CCS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)CCC2OC21 | 162.166 | 32.0718 | -0.9011 | 4 | 0 | 16 | 63.74 |
CON1C(=C)C=CS1(=O)=O | C=C1C=CS(=O)(=O)N1OC | false | CCC1C(C)CCC1(C)C | C=C1C=CS(=O)(=O)N1 | 161.182 | 36.0478 | 0.2206 | 3 | 0 | 17 | 46.61 |
ClC1=CN2C(=N)C=CC2=C1 | N=C1C=Cc2cc(Cl)cn21 | false | CC1CC2CCC(C)C2C1 | N=C1C=Cc2cccn21 | 152.584 | 41.6007 | 1.99367 | 2 | 1 | 15 | 28.78 |
COCCCS(=O)(=O)OC | COCCCS(=O)(=O)OC | true | CCCCCC(C)(C)CC | 168.214 | 37.2888 | -0.0009 | 4 | 0 | 22 | 52.6 | |
CC1CCC=CNS1(=O)=O | CC1CCC=CNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCCC=CN1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
COC1=C(Cl)C(C)=NN1N | COc1c(Cl)c(C)nn1N | false | CCC1C(C)CC(C)C1C | c1cn[nH]c1 | 161.592 | 38.6764 | 0.56732 | 4 | 1 | 18 | 53.07 |
OC1=CSC(C=CC#N)=C1 | N#CC=Cc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 151.19 | 40.6308 | 1.99048 | 3 | 1 | 15 | 44.02 |
CC(C)(O)C1CNC(=S)N1 | CC(C)(O)C1CNC(=S)N1 | true | CC1CCC(C(C)(C)C)C1 | S=C1NCCN1 | 160.242 | 43.8222 | -0.3964 | 2 | 3 | 22 | 44.29 |
CC1CC2NC(=S)NNC12 | CC1CC2NC(=S)NNC12 | true | CC1CCC2C(C)CC2C1 | S=C1NNC2CCC2N1 | 157.242 | 43.3621 | -0.2543 | 2 | 3 | 21 | 36.09 |
CNC(=O)C1CN1C(N)=S | CNC(=O)C1CN1C(N)=S | true | CCC(C)C1CC1C(C)C | C1CN1 | 159.214 | 41.3461 | -1.3398 | 2 | 2 | 19 | 58.13 |
S=C1NCCN1CCC#N | N#CCCN1CCNC1=S | false | CCCCC1CCCC1C | S=C1NCCN1 | 155.226 | 42.4037 | 0.09018 | 2 | 1 | 19 | 39.06 |
CC1CS(=O)(=O)CC2NC12 | CC1CS(=O)(=O)CC2NC12 | true | CC1CC(C)(C)CC2CC12 | O=S1(=O)CCC2NC2C1 | 161.226 | 38.5295 | -0.6087 | 3 | 1 | 21 | 56.08 |
ON1NC2=C(SC=C2)C1=N | N=c1c2sccc2[nH]n1O | false | CC1CC2CCCC2C1C | N=c1[nH][nH]c2ccsc12 | 155.182 | 37.2049 | 0.74767 | 4 | 3 | 15 | 64.8 |
CC(CNC(N)=S)C(C)=O | CC(=O)C(C)CNC(N)=S | false | CC(C)CCC(C)C(C)C | 160.242 | 44.6331 | 0.0447 | 2 | 2 | 22 | 55.12 | |
CCNC1=CSC=C1C=C | C=Cc1cscc1NCC | false | CCCC1CCCC1CC | c1ccsc1 | 153.25 | 48.5737 | 2.8229 | 2 | 1 | 21 | 12.03 |
S=C1NC2CC22CN=CN12 | S=C1NC2CC23CN=CN13 | false | CC1CC2CC23CCCC13 | S=C1NC2CC23CN=CN13 | 153.21 | 42.0677 | -0.2705 | 2 | 1 | 17 | 27.63 |
COC1=NSC(=C1)N(C)C | COc1cc(N(C)C)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 158.226 | 42.993 | 1.2177 | 4 | 0 | 20 | 25.36 |
NC1=CSC(=C1)C(=C)CO | C=C(CO)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.222 | 44.8512 | 1.3358 | 3 | 2 | 19 | 46.25 |
NCC1=C(OC=C)C=CS1 | C=COc1ccsc1CN | false | CCCC1CCCC1CC | c1ccsc1 | 155.222 | 43.0354 | 1.7291 | 3 | 1 | 19 | 35.25 |
NCC1=NC2=C(S1)C=CO2 | NCc1nc2occc2s1 | false | CCC1CC2CCCC2C1 | c1cc2scnc2o1 | 154.194 | 39.7774 | 1.348 | 4 | 1 | 16 | 52.05 |
C=CC#CCC1=NSN=N1 | C=CC#CCc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 151.194 | 39.381 | 0.665 | 4 | 0 | 15 | 38.67 |
CCC1=CN=C(CC=O)S1 | CCc1cnc(CC=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.222 | 41.26 | 1.4469 | 3 | 0 | 19 | 29.96 |
ClC1=CNC(=O)C=NC1=N | N=c1ncc(=O)[nH]cc1Cl | false | CC1CCC(C)C(C)CC1 | N=c1cc[nH]c(=O)cn1 | 157.56 | 35.7224 | -0.09723 | 3 | 2 | 14 | 69.6 |
O=C1CC2CC1S(=O)(=O)C2 | O=C1CC2CC1S(=O)(=O)C2 | true | CC1CC2CC1C(C)(C)C2 | O=C1CC2CC1S(=O)(=O)C2 | 160.194 | 35.3058 | -0.2375 | 3 | 0 | 18 | 51.21 |
COC1=COC2=C1C=CS2 | COc1coc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2ccsc2o1 | 154.19 | 40.643 | 2.5029 | 3 | 0 | 16 | 22.37 |
N=CN1SC(=O)C(=N1)C#C | C#Cc1nn(C=N)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1cn[nH]s1 | 153.166 | 38.4907 | -0.25873 | 5 | 1 | 13 | 58.74 |
CNCCCC1=CSC=N1 | CNCCCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.254 | 44.3617 | 1.2951 | 3 | 1 | 22 | 24.92 |
CNCC1=C(C)C(=O)SN1 | CNCc1[nH]sc(=O)c1C | false | CCCC1CCC(C)C1C | O=c1cc[nH]s1 | 158.226 | 42.4404 | 0.46422 | 3 | 2 | 20 | 44.89 |
CNC(=S)NN(C)C(C)=O | CNC(=S)NN(C)C(C)=O | true | CCC(C)CC(C)C(C)C | 161.23 | 43.2374 | -0.5264 | 2 | 2 | 21 | 44.37 | |
CCN(C)S(=O)(=O)C1CO1 | CCN(C)S(=O)(=O)C1CO1 | true | CCC(C)C(C)(C)C1CC1 | C1CO1 | 165.214 | 36.9638 | -0.3758 | 3 | 0 | 21 | 49.91 |
CN1SC=C(C(N)=N)C1=O | Cn1scc(C(=N)N)c1=O | false | CC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 157.198 | 40.5761 | -0.26913 | 4 | 2 | 17 | 71.87 |
COC(C#C)C1=CC=NS1 | C#CC(OC)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 153.206 | 40.697 | 1.4638 | 3 | 0 | 17 | 22.12 |
C=C1CNN2C(=N)SC=C12 | C=C1CNn2c1csc2=N | false | CC1CCC2C(C)CCC12 | C=C1CNn2c1csc2=N | 153.21 | 41.4254 | 0.59937 | 4 | 2 | 17 | 40.81 |
CCC1CNNS(=O)(=O)N1 | CCC1CNNS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)NCCNN1 | 165.218 | 37.2729 | -1.2928 | 3 | 3 | 21 | 70.23 |
ClC1=CNC(OCC#N)=C1 | N#CCOc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 156.572 | 36.9107 | 1.57048 | 2 | 1 | 15 | 48.81 |
O=C(CC#C)C1=NSC=N1 | C#CCC(=O)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 152.178 | 37.6895 | 0.7441 | 4 | 0 | 14 | 42.85 |
CCC(=O)CS(=O)(=O)OC | CCC(=O)CS(=O)(=O)OC | true | CCC(C)CC(C)(C)CC | 166.198 | 36.0938 | -0.0583 | 4 | 0 | 20 | 60.44 | |
CN1N=C(SC1=N)C1CO1 | Cn1nc(C2CO2)sc1=N | false | CC1CC(C2CC2)CC1C | N=c1[nH]nc(C2CO2)s1 | 157.198 | 35.6327 | 0.03237 | 5 | 1 | 17 | 54.2 |
O=S1(=O)CC2NC2CCO1 | O=S1(=O)CC2NC2CCO1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CC2NC2CCO1 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 65.31 |
CC1CC(=C)S(=O)(=O)C1=C | C=C1CC(C)C(=C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1CCC(=C)S1(=O)=O | 158.222 | 40.9808 | 1.4684 | 2 | 0 | 20 | 34.14 |
CC#CCC1=CNC(=N)S1 | CC#CCc1c[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 152.222 | 41.6784 | 1.12147 | 2 | 2 | 18 | 39.64 |
CC(N)C(C)C1=CN=CS1 | CC(N)C(C)c1cncs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 156.254 | 44.1784 | 1.5938 | 3 | 1 | 22 | 38.91 |
COC(=C)C1=CC(=O)SN1 | C=C(OC)c1cc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 157.194 | 40.9827 | 1.0535 | 3 | 1 | 17 | 42.09 |
CCS(=O)(=O)N(C=N)C=N | CCS(=O)(=O)N(C=N)C=N | true | CCC(CC)C(C)(C)CC | 163.202 | 38.8672 | -0.14776 | 4 | 2 | 19 | 85.08 | |
OCC#CC1COS1(=O)=O | O=S1(=O)OCC1C#CCO | false | CCCCC1CCC1(C)C | O=S1(=O)CCO1 | 162.166 | 33.5216 | -1.2893 | 4 | 1 | 16 | 63.6 |
CC(O)C1=COS(=O)(=O)C1 | CC(O)C1=COS(=O)(=O)C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
CC1=C2C=CC(=O)C2=CS1 | Cc1scc2c1C=CC2=O | false | CC1CCC2C(C)CCC12 | O=C1C=Cc2cscc21 | 150.202 | 42.4205 | 2.26602 | 2 | 0 | 16 | 17.07 |
ClC1=CN(N=C)N=C1C=O | C=Nn1cc(Cl)c(C=O)n1 | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 157.56 | 37.5715 | 0.8127 | 4 | 0 | 14 | 47.25 |
CCC(=O)S(=O)(=O)N(C)C | CCC(=O)S(=O)(=O)N(C)C | true | CCC(C)C(C)(C)C(C)C | 165.214 | 37.9048 | -0.1856 | 3 | 0 | 21 | 54.45 | |
CC(C)NN=C1SNC=C1 | CC(C)NN=c1cc[nH]s1 | false | CC(C)CCC1CCCC1 | N=c1cc[nH]s1 | 157.242 | 42.5044 | 0.8899 | 3 | 2 | 21 | 40.18 |
O=S1(=O)NCC=COC=C1 | O=S1(=O)C=COC=CCN1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=COC=CCN1 | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
CCN1CS(=O)(=O)C1C=O | CCN1CS(=O)(=O)C1C=O | true | CCC1CC(C)(C)C1CC | O=S1(=O)CNC1 | 163.198 | 36.0188 | -0.7808 | 4 | 0 | 19 | 54.45 |
O=CC1=CN2SC=NC2=N1 | O=Cc1cn2scnc2n1 | false | CCC1CC2CCCC2C1 | c1cn2scnc2n1 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
O=S1(=O)CCN2CCC2C1 | O=S1(=O)CCN2CCC2C1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)CCN2CCC2C1 | 161.226 | 38.6318 | -0.5109 | 3 | 0 | 21 | 37.38 |
CCNC1=C(Cl)C=C(O)O1 | CCNc1oc(O)cc1Cl | false | CCCC1CC(C)CC1C | c1ccoc1 | 161.588 | 39.5465 | 2.0704 | 3 | 2 | 18 | 45.4 |
CC(O)C1=C(C=CS1)C#N | CC(O)c1sccc1C#N | false | CCC1CCCC1C(C)C | c1ccsc1 | 153.206 | 39.6678 | 1.67308 | 3 | 1 | 17 | 44.02 |
CCNCC1=NSC=C1C | CCNCc1nscc1C | false | CCCCC1CCCC1C | c1cnsc1 | 156.254 | 44.2317 | 1.56102 | 3 | 1 | 22 | 24.92 |
NC(=N)C1=C(C=O)C=CS1 | N=C(N)c1sccc1C=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 154.194 | 40.7226 | 0.84467 | 3 | 2 | 16 | 66.94 |
CCC1=C(SC=C1)C=CO | CCc1ccsc1C=CO | false | CCCC1CCCC1CC | c1ccsc1 | 154.234 | 45.3598 | 2.8392 | 2 | 1 | 20 | 20.23 |
CC1=CC(=O)SN1CCN | Cc1cc(=O)sn1CCN | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 158.226 | 42.3704 | 0.17692 | 4 | 1 | 20 | 48.02 |
O=C1NS(=O)(=O)CC11CN1 | O=C1NS(=O)(=O)CC12CN2 | false | CC1CC(C)(C)CC12CC2 | O=C1NS(=O)(=O)CC12CN2 | 162.17 | 32.6632 | -2.212 | 4 | 2 | 16 | 85.18 |
O=S1(=O)CCC2CCCN12 | O=S1(=O)CCC2CCCN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2CCCN21 | 161.226 | 38.1318 | 0.1843 | 2 | 0 | 21 | 37.38 |
O=S1(=O)N=CN=C1CC#N | N#CCC1=NC=NS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)C=NC=N1 | 157.154 | 35.0768 | -0.32972 | 4 | 0 | 13 | 82.65 |
COC1=CNC(C#C)=C1Cl | C#Cc1[nH]cc(OC)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 155.584 | 40.2897 | 1.658 | 1 | 1 | 16 | 25.02 |
CC(=NN)C1=CSC(=O)N1 | CC(=NN)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 157.198 | 41.3381 | 0.1191 | 4 | 2 | 17 | 71.24 |
C1OC=C(O1)C1=CSC=C1 | C1=C(c2ccsc2)OCO1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2ccsc2)OCO1 | 154.19 | 39.333 | 2.0508 | 3 | 0 | 16 | 18.46 |
CC1(C)C(NS1(=O)=O)C=C | C=CC1NS(=O)(=O)C1(C)C | false | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCN1 | 161.226 | 40.1195 | 0.2526 | 2 | 1 | 21 | 46.17 |
CN(O)C(=N)C1=NC=CS1 | CN(O)C(=N)c1nccs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 157.198 | 38.4922 | 0.78947 | 4 | 2 | 17 | 60.21 |
CC1=C2OCC(O)C2=CS1 | Cc1scc2c1OCC2O | false | CC1CCC2C(C)CCC12 | c1scc2c1CCO2 | 156.206 | 39.5108 | 1.48232 | 3 | 1 | 18 | 29.46 |
CC(C)NC1CS(=O)(=O)C1 | CC(C)NC1CS(=O)(=O)C1 | true | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCC1 | 163.242 | 40.7135 | -0.2186 | 3 | 1 | 23 | 46.17 |
CC12CC1NCS(=O)(=O)C2 | CC12CC1NCS(=O)(=O)C2 | true | CC1(C)CCC2CC2(C)C1 | O=S1(=O)CNC2CC2C1 | 161.226 | 38.3015 | -0.2595 | 3 | 1 | 21 | 46.17 |
C=CCN=C1NC(=O)NS1 | C=CCN=c1[nH]c(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]c(=O)[nH]s1 | 157.198 | 39.9174 | -0.1488 | 3 | 2 | 17 | 61.01 |
CC1CCNC2=CSN=C12 | CC1CCNc2csnc21 | false | CC1CCCC2CCCC12 | c1snc2c1NCCC2 | 154.238 | 43.6357 | 2.0622 | 3 | 1 | 20 | 24.92 |
CCC1=NSC(=C1)C(C)=O | CCc1cc(C(C)=O)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 155.222 | 41.4965 | 1.9081 | 3 | 0 | 19 | 29.96 |
NC(=S)N1C2C=CC=CC12 | NC(=S)N1C2C=CC=CC21 | false | CC(C)C1C2CCCCC21 | C1=CC2NC2C=C1 | 152.222 | 44.4804 | 0.4088 | 1 | 1 | 18 | 29.03 |
CN1SC2=C(OC=C2)C1=N | Cn1sc2ccoc2c1=N | false | CC1CC2CCCC2C1C | N=c1[nH]sc2ccoc12 | 154.194 | 38.9167 | 1.31227 | 4 | 1 | 16 | 41.92 |
CC1CC(C)S(=O)(=O)C1C | CC1CC(C)S(=O)(=O)C1C | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CCCC1 | 162.254 | 41.6248 | 1.218 | 2 | 0 | 24 | 34.14 |
C#CC1CC2=C(O1)SN=C2 | C#CC1Cc2cnsc2O1 | false | CCC1CC2CCCC2C1 | c1nsc2c1CCO2 | 151.19 | 39.067 | 1.0798 | 3 | 0 | 15 | 22.12 |
OCC1=C(SC=C1O)C#C | C#Cc1scc(O)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.19 | 39.8416 | 0.9273 | 3 | 2 | 16 | 40.46 |
NN1C=C(Cl)C(CCO)=C1 | Nn1cc(Cl)c(CCO)c1 | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 160.604 | 40.3822 | 0.3901 | 3 | 2 | 19 | 51.18 |
COS(=O)(=O)OC(C)=CC | CC=C(C)OS(=O)(=O)OC | false | CCC(C)CC(C)(C)CC | 166.198 | 36.4448 | 0.8179 | 4 | 0 | 20 | 52.6 | |
CN(C1CC1)C1=NC=NS1 | CN(c1ncns1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1nsc(NC2CC2)n1 | 155.226 | 41.334 | 1.1367 | 4 | 0 | 19 | 29.02 |
CC12OCC1COS2(=O)=O | CC12OCC1COS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)OCC2COC21 | 164.182 | 32.7188 | -0.291 | 4 | 0 | 18 | 52.6 |
NC1CC2=C(C1)C=C(O)S2 | NC1Cc2cc(O)sc2C1 | false | CC1CC2CC(C)CC2C1 | c1cc2c(s1)CCC2 | 155.222 | 41.3672 | 0.8796 | 3 | 2 | 19 | 46.25 |
CC1NCC2=C1C(C)=NS2 | Cc1nsc2c1C(C)NC2 | false | CC1CCC2CCC(C)C12 | c1nsc2c1CNC2 | 154.238 | 42.1057 | 1.61572 | 3 | 1 | 20 | 24.92 |
NC1C=CN(C=N)S1(=O)=O | N=CN1C=CC(N)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 161.186 | 36.6579 | -0.96263 | 4 | 2 | 17 | 87.25 |
CNN=C(N)S(=O)(=O)C#C | C#CS(=O)(=O)C(N)=NNC | false | CCCC(C)C(C)(C)CC | 161.186 | 38.4349 | -1.559 | 4 | 2 | 17 | 84.55 | |
CC(N)CC1=CC(=O)NS1 | CC(N)Cc1cc(=O)[nH]s1 | false | CC(C)CC1CCC(C)C1 | O=c1ccs[nH]1 | 158.226 | 42.2931 | 0.3261 | 3 | 2 | 20 | 58.88 |
NN=C1C=NC=CC(Cl)=C1 | NN=c1cnccc(Cl)c1 | false | CCC1CCCCC(C)C1 | N=c1ccccnc1 | 155.588 | 38.9974 | 0.5094 | 3 | 1 | 16 | 51.27 |
NN1CC(O)C2CN2C1=S | NN1CC(O)C2CN2C1=S | true | CC1CC(C)C2CC2C1C | S=C1NCCC2CN12 | 159.214 | 39.9922 | -1.4943 | 3 | 2 | 19 | 52.5 |
CC=NOC(C)S(C)(=O)=O | CC=NOC(C)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 165.214 | 39.5568 | 0.3993 | 4 | 0 | 21 | 55.73 | |
CC(=C)C1=C(N)SC=C1C | C=C(C)c1c(C)csc1N | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 153.25 | 48.1764 | 2.67182 | 2 | 1 | 21 | 26.02 |
CC1=C(CNN=C)C=CS1 | C=NNCc1ccsc1C | false | CCCCC1CCCC1C | c1ccsc1 | 154.238 | 45.4447 | 1.76172 | 3 | 1 | 20 | 24.39 |
CN1CCC(=O)CS1(=O)=O | CN1CCC(=O)CS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=C1CCNS(=O)(=O)C1 | 163.198 | 36.0408 | -0.7792 | 3 | 0 | 19 | 54.45 |
CNS(=O)(=O)C1CC(N)C1 | CNS(=O)(=O)C1CC(N)C1 | true | CCC(C)(C)C1CC(C)C1 | C1CCC1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
NC1=CSC=C1N(O)C=N | N=CN(O)c1cscc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.198 | 41.7806 | 1.13297 | 4 | 3 | 17 | 73.34 |
NCC1ONS(=O)(=O)C=C1 | NCC1C=CS(=O)(=O)NO1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CCON1 | 164.186 | 35.1229 | -1.308 | 4 | 2 | 18 | 81.42 |
CCNS(=O)(=O)C1CC1N | CCNS(=O)(=O)C1CC1N | true | CCCC(C)(C)C1CC1C | C1CC1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
NC(C#C)C1=C(Cl)C=CO1 | C#CC(N)c1occc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 155.584 | 39.4794 | 1.566 | 2 | 1 | 16 | 39.16 |
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