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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CC1=CCNS(=O)(=O)N1 | C=CC1=CCNS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)NC=CCN1 | 160.198 | 38.3382 | -0.5061 | 2 | 2 | 18 | 58.2 |
CC(N)C1=C(C)SN=C1N | Cc1snc(N)c1C(C)N | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 157.242 | 43.8658 | 1.05342 | 4 | 2 | 21 | 64.93 |
CC(CC=C)C1=CSC=N1 | C=CCC(C)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.25 | 45.343 | 2.8227 | 2 | 0 | 21 | 12.89 |
NCCC1=C(Cl)C=C(O)O1 | NCCc1oc(O)cc1Cl | false | CCCC1CC(C)CC1C | c1ccoc1 | 161.588 | 38.1412 | 1.1398 | 3 | 2 | 18 | 59.39 |
NC(=S)NC(=C)CON=C | C=NOCC(=C)NC(N)=S | false | CCCCC(C)CC(C)C | 159.214 | 44.5621 | -0.0345 | 3 | 2 | 19 | 59.64 | |
COC1=CSC(N)=C1CN | COc1csc(N)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 158.226 | 43.1748 | 0.7976 | 4 | 2 | 20 | 61.27 |
CC=CC(C)C1=CSC=C1 | CC=CC(C)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 152.262 | 47.548 | 3.4277 | 1 | 0 | 22 | 0 |
CN1C=NC2=C(Cl)C=CN12 | Cn1cnc2c(Cl)ccn21 | false | CC1CCC2C(C)CCC12 | c1cc2nc[nH]n2c1 | 155.588 | 39.173 | 1.3262 | 3 | 0 | 16 | 22.23 |
CNC(=S)NC1CCC1C | CNC(=S)NC1CCC1C | true | CCC(C)CC1CCC1C | C1CCC1 | 158.27 | 46.9794 | 0.8788 | 1 | 2 | 24 | 24.06 |
CC1=CS(=O)(=O)OC1C#N | CC1=CS(=O)(=O)OC1C#N | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCO1 | 159.166 | 33.1628 | 0.14238 | 4 | 0 | 15 | 67.16 |
COC1=NC(CO)=C(C)S1 | COc1nc(CO)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.21 | 39.3258 | 0.95242 | 4 | 1 | 19 | 42.35 |
CC1CN1C1=CSN=C1N | CC1CN1c1csnc1N | false | CC1CCCC1C1CC1C | c1nscc1N1CC1 | 155.226 | 43.3344 | 0.9338 | 4 | 1 | 19 | 41.92 |
NNS(=O)(=O)C#CCC#C | C#CCC#CS(=O)(=O)NN | false | CCCCCC(C)(C)CC | 158.182 | 37.4689 | -1.2363 | 3 | 2 | 16 | 72.19 | |
OC1CC(CC=C)S1(=O)=O | C=CCC1CC(O)S1(=O)=O | false | CCCC1CC(C)C1(C)C | O=S1(=O)CCC1 | 162.21 | 38.1456 | 0.068 | 3 | 1 | 20 | 54.37 |
CCC1=C(C)N(C)C(=O)S1 | CCc1sc(=O)n(C)c1C | false | CCC1CC(C)C(C)C1C | O=c1[nH]ccs1 | 157.238 | 43.675 | 1.31762 | 3 | 0 | 21 | 22 |
CC1(C)C2N1C=NS2(=O)=O | CC1(C)C2N1C=NS2(=O)=O | true | CC1(C)CCC2C1C2(C)C | O=S1(=O)N=CN2CC21 | 160.198 | 37.1178 | -0.2216 | 3 | 0 | 18 | 49.51 |
CC(C)CC1=NOC(=O)S1 | CC(C)Cc1noc(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1oncs1 | 159.21 | 39.192 | 1.2948 | 4 | 0 | 19 | 43.1 |
O=C1CC2NC2CS1(=O)=O | O=C1CC2NC2CS1(=O)=O | true | CC1CC2CC2CC1(C)C | O=C1CC2NC2CS1(=O)=O | 161.182 | 34.1225 | -1.3281 | 4 | 1 | 17 | 73.15 |
OC1CC1OC1=CSC=N1 | OC1CC1Oc1cscn1 | false | CC1CC1CC1CCCC1 | c1nc(OC2CC2)cs1 | 157.194 | 37.1538 | 0.6551 | 4 | 1 | 17 | 42.35 |
CC#CC1=NSC(CO)=C1 | CC#Cc1cc(CO)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 153.206 | 40.5888 | 1.0068 | 3 | 1 | 17 | 33.12 |
CNCC1=C(O)SN=C1N | CNCc1c(N)nsc1O | false | CCCC1C(C)CCC1C | c1cnsc1 | 159.214 | 40.9549 | 0.1503 | 5 | 3 | 19 | 71.17 |
OC(CC1=CN=CS1)C=O | O=CC(O)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.194 | 37.8888 | 0.2454 | 4 | 1 | 17 | 50.19 |
O=S1(=O)OC=CCOC=C1 | O=S1(=O)C=COCC=CO1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=COCC=CO1 | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
CC1C2C1S(=O)(=O)CC2C | CC1CS(=O)(=O)C2C(C)C12 | false | CC1CC(C)(C)C2C(C)C12 | O=S1(=O)CCC2CC21 | 160.238 | 39.3928 | 0.6854 | 2 | 0 | 22 | 34.14 |
OC1CNC(C=C)S1(=O)=O | C=CC1NCC(O)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CCNC1 | 163.198 | 36.9143 | -1.1651 | 4 | 2 | 19 | 66.4 |
CC1(CNC(N)=S)CNC1 | CC1(CNC(N)=S)CNC1 | true | CC(C)CCC1(C)CCC1 | C1CNC1 | 159.258 | 45.7648 | -0.5709 | 2 | 3 | 23 | 50.08 |
O=S1(=O)C2NC1C=CC=C2 | O=S1(=O)C2C=CC=CC1N2 | false | CC1(C)C2CCCCC1C2 | O=S1(=O)C2C=CC=CC1N2 | 157.194 | 37.9115 | -0.2174 | 3 | 1 | 17 | 46.17 |
C=CC1CNC(=S)N1C=N | C=CC1CNC(=S)N1C=N | true | CCC1CCC(C)C1CC | S=C1NCCN1 | 155.226 | 45.2084 | 0.33817 | 2 | 2 | 19 | 39.12 |
C(NC1CC1)C1=CSN=N1 | c1snnc1CNC1CC1 | false | C1CCC(CCC2CC2)C1 | c1snnc1CNC1CC1 | 155.226 | 39.7707 | 0.7901 | 4 | 1 | 19 | 37.81 |
NCC1=COS(=O)(=O)C1=C | C=C1C(CN)=COS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1C=COS1(=O)=O | 161.182 | 36.2822 | -0.2973 | 4 | 1 | 17 | 69.39 |
CCC1=CSC(C)=C1C#C | C#Cc1c(CC)csc1C | false | CCC1CCC(C)C1CC | c1ccsc1 | 150.246 | 46.369 | 2.60022 | 1 | 0 | 20 | 0 |
CC1OC2=CC=C(Cl)C=C12 | CC1Oc2ccc(Cl)cc21 | false | CC1CCC2CC(C)C2C1 | c1ccc2c(c1)CO2 | 154.596 | 40.495 | 2.7934 | 1 | 0 | 17 | 9.23 |
CCC1=C(CCO)SC=C1 | CCc1ccsc1CCO | false | CCCC1CCCC1CC | c1ccsc1 | 156.25 | 44.4868 | 1.8453 | 2 | 1 | 22 | 20.23 |
CCC1=CC(C)=C(S1)C#C | C#Cc1sc(CC)cc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 150.246 | 46.369 | 2.60022 | 1 | 0 | 20 | 0 |
CS(=O)(=O)CC1=NOCC1 | CS(=O)(=O)CC1=NOCC1 | true | CC(C)(C)CC1CCCC1 | C1=NOCC1 | 163.198 | 37.7148 | -0.1927 | 4 | 0 | 19 | 55.73 |
S=C1NCCCCCCN1 | S=C1NCCCCCCN1 | true | CC1CCCCCCCC1 | S=C1NCCCCCCN1 | 158.27 | 47.0714 | 1.0245 | 1 | 2 | 24 | 24.06 |
CC(=C)N=C(N)S(N)(=O)=O | C=C(C)N=C(N)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 163.202 | 39.5436 | -0.8768 | 3 | 2 | 19 | 98.54 | |
ON1C(=C)CN(C=N)C1=S | C=C1CN(C=N)C(=S)N1O | false | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 157.198 | 40.8532 | 0.39887 | 3 | 2 | 17 | 50.56 |
CN1C(CO)=CC(Cl)=C1C | Cc1c(Cl)cc(CO)n1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.616 | 41.0828 | 1.47922 | 2 | 1 | 20 | 25.16 |
NC=CC(=O)C1=CC=CS1 | NC=CC(=O)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 153.206 | 41.9769 | 1.4032 | 3 | 1 | 17 | 43.09 |
CNC1=CS(=O)(=O)NC1=N | CNC1=CS(=O)(=O)NC1=N | true | CCC1CC(C)(C)CC1C | N=C1C=CS(=O)(=O)N1 | 161.186 | 36.9249 | -1.04253 | 4 | 3 | 17 | 82.05 |
CC12CC1OC1=NSN=C21 | CC12CC1Oc1nsnc12 | false | CC12CC1CC1CCCC12 | C1C2Oc3nsnc3C12 | 154.194 | 36.294 | 0.9605 | 4 | 0 | 16 | 35.01 |
NC1C(N)S(=O)(=O)NC1=C | C=C1NS(=O)(=O)C(N)C1N | false | CC1CC(C)(C)C(C)C1C | C=C1CCS(=O)(=O)N1 | 163.202 | 37.1463 | -1.9548 | 4 | 3 | 19 | 98.21 |
NS(=O)(=O)COC=CC=C | C=CC=COCS(N)(=O)=O | false | CCCCCCC(C)(C)C | 163.198 | 38.3962 | -0.0513 | 3 | 1 | 19 | 69.39 | |
CCC=CS(=O)(=O)C(N)=O | CCC=CS(=O)(=O)C(N)=O | true | CCCCC(C)(C)C(C)C | 163.198 | 37.9342 | 0.4036 | 3 | 1 | 19 | 77.23 | |
CC1=C(C=C)C(=O)N(O)S1 | C=Cc1c(C)sn(O)c1=O | false | CCC1C(C)CC(C)C1C | O=c1ccs[nH]1 | 157.194 | 40.5915 | 1.09852 | 4 | 1 | 17 | 42.23 |
ClC1=C(CN2CC2)SC=C1 | Clc1ccsc1CN1CC1 | false | CC1CCCC1CC1CC1 | c1csc(CN2CC2)c1 | 173.668 | 44.606 | 2.2171 | 2 | 0 | 18 | 3.01 |
CNC=C1OC=CS1(=O)=O | CNC=C1OC=CS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1OC=CS1(=O)=O | 161.182 | 36.2875 | -0.0791 | 4 | 1 | 17 | 55.4 |
O=C(C1CO1)C1=CC=CS1 | O=C(c1cccs1)C1CO1 | false | CC(C1CCCC1)C1CC1 | O=C(c1cccs1)C1CO1 | 154.19 | 38.3895 | 1.3296 | 3 | 0 | 16 | 29.6 |
CN1C=C(Cl)C(=N1)C1CC1 | Cn1cc(Cl)c(C2CC2)n1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(C2CC2)n[nH]1 | 156.616 | 40.193 | 1.9509 | 2 | 0 | 19 | 17.82 |
C=CN1C(=C)COS1(=O)=O | C=CN1C(=C)COS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1COS(=O)(=O)N1 | 161.182 | 36.0478 | 0.2206 | 3 | 0 | 17 | 46.61 |
CCC1=C(C)N=C(S1)C=C | C=Cc1nc(C)c(CC)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 153.25 | 46.32 | 2.65692 | 2 | 0 | 21 | 12.89 |
ON=CC1=CSC=C1C#C | C#Cc1cscc1C=NO | false | CCCC1CCCC1CC | c1ccsc1 | 151.19 | 41.6345 | 1.5375 | 3 | 1 | 15 | 32.59 |
O=S1(=O)NC2=CONC2=C1 | O=S1(=O)C=C2NOC=C2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2NOC=C2N1 | 160.154 | 32.4422 | -0.863 | 4 | 2 | 14 | 67.43 |
CC(C)CC1=C(C)SN=C1 | Cc1sncc1CC(C)C | false | CC(C)CC1CCCC1C | c1cnsc1 | 155.266 | 45.393 | 2.65002 | 2 | 0 | 23 | 12.89 |
CC1=C(N)SN(C=O)C1=N | Cc1c(N)sn(C=O)c1=N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 157.198 | 39.4616 | -0.04201 | 5 | 2 | 17 | 71.87 |
C=COCS(=O)(=O)C1CO1 | C=COCS(=O)(=O)C1CO1 | true | CCCCC(C)(C)C1CC1 | C1CO1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 55.9 |
C=C(NC=O)C1=CN=CS1 | C=C(NC=O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.194 | 40.3477 | 0.8598 | 3 | 1 | 16 | 41.99 |
CCC1=NC=C(Cl)C=C1C | CCc1ncc(Cl)cc1C | false | CCC1CCC(C)CC1C | c1ccncc1 | 155.628 | 43.362 | 2.60582 | 1 | 0 | 20 | 12.89 |
CN(C)N1SC(=O)N=C1C | Cc1nc(=O)sn1N(C)C | false | CC1CC(C)C(C(C)C)C1 | O=c1nc[nH]s1 | 159.214 | 41.176 | -0.18918 | 5 | 0 | 19 | 38.13 |
CC1=CSC(O)=C1N1CC1 | Cc1csc(O)c1N1CC1 | false | CC1CCC(C)C1C1CC1 | c1cc(N2CC2)cs1 | 155.222 | 42.9338 | 1.58212 | 3 | 1 | 19 | 23.24 |
OCC1=CC(=C)NC(=S)N1 | C=C1C=C(CO)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | C=C1C=CNC(=S)N1 | 156.21 | 43.1782 | -0.146 | 2 | 3 | 18 | 44.29 |
C#CC1=C(N=CS1)C1CO1 | C#Cc1scnc1C1CO1 | false | CCC1CCCC1C1CC1 | c1nc(C2CO2)cs1 | 151.19 | 38.742 | 1.1957 | 3 | 0 | 15 | 25.42 |
CC(C)N1N=C(C)SC1=N | Cc1nn(C(C)C)c(=N)s1 | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ncs1 | 157.242 | 41.0807 | 1.31339 | 4 | 1 | 21 | 41.67 |
CCCCNNS(C)(=O)=O | CCCCNNS(C)(=O)=O | true | CCCCCCC(C)(C)C | 166.246 | 40.8902 | -0.1597 | 3 | 2 | 24 | 58.2 | |
CNS(=O)(=O)N1OCC=C1 | CNS(=O)(=O)N1C=CCO1 | false | CCC(C)(C)C1CCCC1 | C1=CNOC1 | 164.186 | 34.9105 | -0.7885 | 3 | 1 | 18 | 58.64 |
CCS(=O)(=O)C(OC)OC | CCS(=O)(=O)C(OC)OC | true | CCC(CC)C(C)(C)CC | 168.214 | 37.2668 | -0.0025 | 4 | 0 | 22 | 52.6 | |
CCN1C=NSC1=NC=O | CCn1cnsc1=NC=O | false | CCCC1CCCC1CC | N=c1[nH]cns1 | 157.198 | 37.405 | 0.0216 | 4 | 0 | 17 | 47.25 |
O=S1(=O)CCC2CNC2C1 | O=S1(=O)CCC2CNC2C1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)CCC2CNC2C1 | 161.226 | 38.5515 | -0.6071 | 3 | 1 | 21 | 46.17 |
ONC(=S)N1C2CCCC12 | ONC(=S)N1C2CCCC21 | false | CCC(C)C1C2CCCC21 | C1CC2NC2C1 | 158.226 | 40.7862 | 0.4868 | 2 | 2 | 20 | 35.27 |
O=S(=O)(C#C)C1=CN=NN1 | C#CS(=O)(=O)c1cnn[nH]1 | false | CCC(C)(C)C1CCCC1 | c1c[nH]nn1 | 157.154 | 32.4015 | -0.8309 | 4 | 1 | 13 | 75.71 |
CC1=C(CO)C(=NS1)C#C | C#Cc1nsc(C)c1CO | false | CCC1CCC(C)C1CC | c1cnsc1 | 153.206 | 40.7088 | 0.92512 | 3 | 1 | 17 | 33.12 |
CNC(=S)N(C=C)N(C)C | C=CN(C(=S)NC)N(C)C | false | CCC(C)C(CC)C(C)C | 159.258 | 47.3807 | 0.4128 | 2 | 1 | 23 | 18.51 | |
ClC1=C2COC1=CC=C2Cl | Clc1ccc2c(Cl)c1CO2 | false | CC1CCC2CCC1C2C | c1cc2cc(c1)OC2 | 175.014 | 40.794 | 2.8858 | 1 | 0 | 14 | 9.23 |
OS(=O)(=O)C12CC(O1)C=C2 | O=S(=O)(O)C12C=CC(C1)O2 | false | CC(C)(C)C12CCC(C1)C2 | C1=CC2CC1O2 | 162.166 | 32.9096 | -0.0708 | 3 | 1 | 16 | 63.6 |
CC(=O)C=C(N)S(N)(=O)=O | CC(=O)C=C(N)S(N)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 164.186 | 36.0586 | -1.336 | 4 | 2 | 18 | 103.25 | |
CC1=CCN2SC(=O)N=C12 | CC1=CCn2sc(=O)nc21 | false | CC1CC2CCC(C)C2C1 | O=c1nc2n(s1)CC=C2 | 154.194 | 40.025 | 0.7217 | 4 | 0 | 16 | 34.89 |
CC(=CC=O)S(=O)(=O)C=O | CC(=CC=O)S(=O)(=O)C=O | true | CCCC(C)C(C)(C)CC | 162.166 | 35.4913 | -0.3059 | 4 | 0 | 16 | 68.28 | |
C=C1OC(=C)S(=O)(=O)C1=O | C=C1OC(=C)S(=O)(=O)C1=O | true | CC1CC(C)C(C)(C)C1C | C=C1OC(=C)S(=O)(=O)C1=O | 160.15 | 33.2918 | -0.0571 | 4 | 0 | 14 | 60.44 |
NC1=CS(=O)(=O)N=CC1=C | C=C1C=NS(=O)(=O)C=C1N | false | CC1CCC(C)(C)CC1C | C=C1C=CS(=O)(=O)N=C1 | 158.182 | 38.8222 | -0.2431 | 3 | 1 | 16 | 72.52 |
CCC1C2CN(C)C(=S)N12 | CCC1C2CN(C)C(=S)N12 | true | CCC1C2CC(C)C(C)C12 | S=C1NCC2CN12 | 156.254 | 44.934 | 0.6795 | 1 | 0 | 22 | 6.25 |
O=S1(=O)C=CCN1CC#C | C#CCN1CC=CS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)C=CCN1 | 157.194 | 38.4658 | -0.2213 | 2 | 0 | 17 | 37.38 |
CCC1=C(SC=C1)N1CC1 | CCc1ccsc1N1CC1 | false | CCC1CCCC1C1CC1 | c1csc(N2CC2)c1 | 153.25 | 45.91 | 2.1305 | 2 | 0 | 21 | 3.01 |
CN1C(=O)CS(=O)(=O)C1=C | C=C1N(C)C(=O)CS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1NC(=O)CS1(=O)=O | 161.182 | 35.6968 | -0.6556 | 3 | 0 | 17 | 54.45 |
C#CC1=CSC2=C1N=CN2 | C#Cc1csc2[nH]cnc12 | false | CCC1CCC2CCCC12 | c1nc2ccsc2[nH]1 | 148.19 | 41.9057 | 1.6057 | 2 | 1 | 14 | 28.68 |
CN(C)N=C1SC=CN1O | CN(C)N=c1sccn1O | false | CC(C)CC1CCCC1C | N=c1[nH]ccs1 | 159.214 | 38.7435 | 0.1642 | 5 | 1 | 19 | 40.76 |
O=S(=O)(C#C)C1=NNC=N1 | C#CS(=O)(=O)c1nc[nH]n1 | false | CCC(C)(C)C1CCCC1 | c1nc[nH]n1 | 157.154 | 32.4015 | -0.8309 | 4 | 1 | 13 | 75.71 |
CC#CCNCS(O)(=O)=O | CC#CCNCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 163.198 | 37.8683 | -0.5554 | 3 | 2 | 19 | 66.4 | |
CC1CC=COS(=O)(=O)C1 | CC1CC=COS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCC=CO1 | 162.21 | 37.7928 | 0.8863 | 3 | 0 | 20 | 43.37 |
O=C(C1CN1)C1=CC=NS1 | O=C(c1ccns1)C1CN1 | false | CC(C1CCCC1)C1CC1 | O=C(c1ccns1)C1CN1 | 154.194 | 38.2352 | 0.2976 | 4 | 1 | 16 | 51.9 |
CC1=C(N)SC(C#C)=C1O | C#Cc1sc(N)c(C)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 153.206 | 43.0682 | 1.32562 | 3 | 2 | 17 | 46.25 |
CNC(C)=CS(=O)(=O)C#C | C#CS(=O)(=O)C=C(C)NC | false | CCC(C)CC(C)(C)CC | 159.21 | 40.5695 | 0.0726 | 3 | 1 | 19 | 46.17 | |
CC1=C(C=O)N=C(S1)C#C | C#Cc1nc(C=O)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 151.19 | 40.1735 | 1.24532 | 3 | 0 | 15 | 29.96 |
NC1=NSC=C1C1CNC1 | Nc1nscc1C1CNC1 | false | CC1CCCC1C1CCC1 | c1nscc1C1CNC1 | 155.226 | 42.1371 | 0.4121 | 4 | 2 | 19 | 50.94 |
NCCC1=NC=C(S1)C#C | C#Cc1cnc(CCN)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.222 | 42.8074 | 0.6256 | 3 | 1 | 18 | 38.91 |
CCC1=CC(Cl)=C(N)C=N1 | CCc1cc(Cl)c(N)cn1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 156.616 | 43.0374 | 1.8796 | 2 | 1 | 19 | 38.91 |
CC(N)C1=CSC(N1)=NO | CC(N)c1csc(=NO)[nH]1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ccs1 | 159.214 | 38.6216 | 0.3858 | 4 | 3 | 19 | 74.4 |
CN1CC2=C(C=CS2)C1=O | CN1Cc2sccc2C1=O | false | CC1CC2CCCC2C1C | O=C1NCc2sccc21 | 153.206 | 40.1165 | 1.3337 | 2 | 0 | 17 | 20.31 |
CNC12CC1OCS2(=O)=O | CNC12CC1OCS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)COC2CC21 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 55.4 |
C1COC2=CSC=C2CN1 | c1scc2c1CNCCO2 | false | C1CCC2CCCC2CC1 | c1scc2c1CNCCO2 | 155.222 | 41.5207 | 1.2301 | 3 | 1 | 19 | 21.26 |
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