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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC12NC(=S)NC1CC=C2 | CC12C=CCC1NC(=S)N2 | false | CC1CC2CCCC2(C)C1 | S=C1NC2C=CCC2N1 | 154.238 | 44.8194 | 0.5513 | 1 | 2 | 20 | 24.06 |
O=S1(=O)N=CN=C1C1CO1 | O=S1(=O)N=CN=C1C1CO1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)N=CN=C1C1CO1 | 160.154 | 34.5868 | -0.8446 | 4 | 0 | 14 | 71.39 |
CNC(C(C)=O)S(N)(=O)=O | CNC(C(C)=O)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 166.202 | 36.6359 | -1.5906 | 4 | 2 | 20 | 89.26 | |
O=S1(=O)CC2=C(N1)OC=N2 | O=S1(=O)Cc2ncoc2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2ncoc2N1 | 160.154 | 32.7495 | -0.0701 | 4 | 1 | 14 | 72.2 |
CCC(C)N(O)S(N)(=O)=O | CCC(C)N(O)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 168.218 | 36.4857 | -0.3204 | 3 | 2 | 22 | 83.63 | |
CNC1=C(C)SC(O)=C1C | CNc1c(C)sc(O)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 157.238 | 45.0045 | 2.11224 | 3 | 2 | 21 | 32.26 |
CCNC(=S)N(O)C(C)C | CCNC(=S)N(O)C(C)C | true | CCCC(C)C(C)C(C)C | 162.258 | 45.0362 | 0.9804 | 2 | 2 | 24 | 35.5 | |
CC1NN=CC=CS1(=O)=O | CC1NN=CC=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CC=NNC1 | 160.198 | 39.1495 | -0.1501 | 4 | 1 | 18 | 58.53 |
CS(=O)(=O)C(CC#N)C=O | CS(=O)(=O)C(C=O)CC#N | false | CCCC(CC)C(C)(C)C | 161.182 | 34.9258 | -0.48782 | 4 | 0 | 17 | 75 | |
NC(=N)C=CC1=CSC=N1 | N=C(N)C=Cc1cscn1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 153.21 | 43.0621 | 1.09227 | 3 | 2 | 17 | 62.76 |
CCS(=O)(=O)NCC(C)O | CCS(=O)(=O)NCC(C)O | true | CCC(C)(C)CCC(C)C | 167.23 | 39.1443 | -0.6935 | 3 | 2 | 23 | 66.4 | |
CC1=C(O)SC(N)=C1C#N | Cc1c(O)sc(N)c1C#N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 154.194 | 39.8482 | 1.216 | 4 | 2 | 16 | 70.04 |
CCS(=O)(=O)CCNN=C | C=NNCCS(=O)(=O)CC | false | CCCCCC(C)(C)CC | 164.23 | 41.8795 | -0.3737 | 4 | 1 | 22 | 58.53 | |
NS(=O)(=O)C1CNC1C=O | NS(=O)(=O)C1CNC1C=O | true | CCC1CCC1C(C)(C)C | C1CNC1 | 164.186 | 34.7499 | -2.1858 | 4 | 2 | 18 | 89.26 |
COCC1=CCS(=O)(=O)C1 | COCC1=CCS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CC1 | 162.21 | 38.6128 | -0.0124 | 3 | 0 | 20 | 43.37 |
CC1C2NC2S(=O)(=O)C1=O | CC1C(=O)S(=O)(=O)C2NC12 | false | CC1C2CC2C(C)(C)C1C | O=C1CC2NC2S1(=O)=O | 161.182 | 33.8025 | -1.1246 | 4 | 1 | 17 | 73.15 |
OC1=C2CNC(=N)C2=NS1 | N=C1NCc2c1nsc2O | false | CC1CCC2C(C)CCC12 | N=C1NCc2csnc21 | 155.182 | 37.4472 | 0.27727 | 4 | 3 | 15 | 69 |
C=CC=CS(=O)(=O)CC#C | C#CCS(=O)(=O)C=CC=C | false | CCCCC(C)(C)CCC | 156.206 | 41.9568 | 0.7341 | 2 | 0 | 18 | 34.14 | |
O=C1OC=C(NCC#C)S1 | C#CCNc1coc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1occs1 | 155.178 | 40.1777 | 0.7464 | 4 | 1 | 15 | 42.24 |
CC(=N)NC1=C(O)SC=N1 | CC(=N)Nc1ncsc1O | false | CC(C)CC1CCCC1C | c1cscn1 | 157.198 | 40.8022 | 1.25777 | 4 | 3 | 17 | 69 |
CCC1(C)C(C)NS1(=O)=O | CCC1(C)C(C)NS1(=O)=O | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCN1 | 163.242 | 40.2135 | 0.4766 | 2 | 1 | 23 | 46.17 |
CNC=C1CCCS1(=O)=O | CNC=C1CCCS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1CCCS1(=O)=O | 161.226 | 40.1635 | 0.2558 | 3 | 1 | 21 | 46.17 |
CCS(=O)(=O)ON=CCN | CCS(=O)(=O)ON=CCN | true | CCCCCC(C)(C)CC | 166.202 | 38.0922 | -0.7028 | 5 | 1 | 20 | 81.75 | |
CCCOS(=O)(=O)N1CC1 | CCCOS(=O)(=O)N1CC1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 165.214 | 36.7358 | -0.0266 | 3 | 0 | 21 | 46.38 |
CCC1CNC=CS1(=O)=O | CCC1CNC=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CNCC1 | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
NC1=CSC2=C1C(=O)C=N2 | Nc1csc2c1C(=O)C=N2 | false | CC1CCC2CCC(C)C12 | O=C1C=Nc2sccc21 | 152.178 | 41.2139 | 1.2289 | 4 | 1 | 14 | 55.45 |
COCC(=O)C1=CC=NS1 | COCC(=O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.194 | 38.3205 | 0.9722 | 4 | 0 | 17 | 39.19 |
CCNC1(CC1)S(N)(=O)=O | CCNC1(S(N)(=O)=O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 164.23 | 38.7489 | -0.6255 | 3 | 2 | 22 | 72.19 |
CNC(=S)NC(C)(C)C#N | CNC(=S)NC(C)(C)C#N | true | CCC(C)CC(C)(C)CC | 157.242 | 44.4854 | 0.38248 | 2 | 2 | 21 | 47.85 | |
CC1=C(OC(N)=C1Cl)C#N | Cc1c(C#N)oc(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 156.572 | 37.5824 | 1.6953 | 3 | 1 | 15 | 62.95 |
CC(=O)C1=NC=CC=C1Cl | CC(=O)c1ncccc1Cl | false | CC(C)C1CCCCC1C | c1ccncc1 | 155.584 | 39.2515 | 1.9376 | 2 | 0 | 16 | 29.96 |
CC1CC1(C)NC(=S)NN | CC1CC1(C)NC(=S)NN | true | CCC(C)CC1(C)CC1C | C1CC1 | 159.258 | 45.2428 | 0.1227 | 2 | 3 | 23 | 50.08 |
NC1=CSC2=C1NCC2=C | C=C1CNc2c(N)csc21 | false | CC1CCC2C(C)CCC12 | C=C1CNc2ccsc21 | 152.222 | 46.2551 | 1.769 | 3 | 2 | 18 | 38.05 |
S=C1NCC(CN1)N1CC1 | S=C1NCC(N2CC2)CN1 | false | CC1CCC(C2CC2)CC1 | S=C1NCC(N2CC2)CN1 | 157.242 | 43.9644 | -0.8517 | 2 | 2 | 21 | 27.07 |
CCC#CS(=O)(=O)C(C)=O | CCC#CS(=O)(=O)C(C)=O | true | CCCCC(C)(C)C(C)C | 160.194 | 37.6678 | 0.3186 | 3 | 0 | 18 | 51.21 | |
COCC1CNCS1(=O)=O | COCC1CNCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCNC1 | 165.214 | 37.4535 | -1.0231 | 4 | 1 | 21 | 55.4 |
NC=NC(C=C)S(O)(=O)=O | C=CC(N=CN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 164.186 | 38.213 | -0.6267 | 3 | 2 | 18 | 92.75 | |
NS(=O)(=O)N1CC1CC=O | NS(=O)(=O)N1CC1CC=O | true | CCCC1CC1C(C)(C)C | C1CN1 | 164.186 | 34.2822 | -1.5369 | 3 | 1 | 18 | 80.24 |
OC1=CSC(CCC#N)=C1 | N#CCCc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 153.206 | 39.9178 | 1.90988 | 3 | 1 | 17 | 44.02 |
CC(C)=C(C)NC(=S)NN | CC(C)=C(C)NC(=S)NN | true | CCC(C)CC(C)C(C)C | 159.258 | 47.1048 | 0.638 | 2 | 3 | 23 | 50.08 | |
NC1=C(C=C(O)S1)N1CC1 | Nc1sc(O)cc1N1CC1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(N2CC2)cs1 | 156.21 | 42.6092 | 0.8559 | 4 | 2 | 18 | 49.26 |
ON1C=NC2C1CS2(=O)=O | O=S1(=O)CC2C1N=CN2O | false | CC1CCC2C1CC2(C)C | O=S1(=O)CC2NC=NC21 | 162.17 | 33.4803 | -1.1574 | 5 | 1 | 16 | 69.97 |
CC1=C(Cl)C=CC=CC1=N | Cc1c(Cl)ccccc1=N | false | CC1CCCCC(C)C1C | N=c1cccccc1 | 153.612 | 42.0437 | 2.12789 | 1 | 1 | 18 | 23.85 |
CC1=C(NNC=O)N=CS1 | Cc1scnc1NNC=O | false | CCCCC1CCCC1C | c1cscn1 | 157.198 | 39.6734 | 0.52442 | 4 | 2 | 17 | 54.02 |
CC(CC=NN)S(N)(=O)=O | CC(CC=NN)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 165.218 | 39.8656 | -1.002 | 4 | 2 | 21 | 98.54 | |
CC(C)C1=C(N)SC(=O)N1 | CC(C)c1[nH]c(=O)sc1N | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 158.226 | 43.4411 | 1.142 | 3 | 2 | 20 | 58.88 |
CC(C)OC1=CNSC1=O | CC(C)Oc1c[nH]sc1=O | false | CC(C)CC1CCCC1C | O=c1cc[nH]s1 | 159.21 | 40.7037 | 1.2236 | 3 | 1 | 19 | 42.09 |
CN1CC=CN1S(N)(=O)=O | CN1CC=CN1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CNNC1 | 163.202 | 36.7162 | -1.134 | 3 | 1 | 19 | 66.64 |
CC1N(CS1(=O)=O)C1CC1 | CC1N(C2CC2)CS1(=O)=O | false | CC1C(C2CC2)CC1(C)C | O=S1(=O)CN(C2CC2)C1 | 161.226 | 38.1098 | 0.1827 | 3 | 0 | 21 | 37.38 |
COS(=O)(=O)CN=C(C)N | COS(=O)(=O)CN=C(C)N | true | CCC(C)(C)CCC(C)C | 166.202 | 38.0922 | -0.7028 | 4 | 1 | 20 | 81.75 | |
CC1COC2=C1SC(O)=C2 | CC1COc2cc(O)sc21 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCO2 | 156.206 | 39.8938 | 1.9496 | 3 | 1 | 18 | 29.46 |
C=COC1=NC=C(S1)C=O | C=COc1ncc(C=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.178 | 38.3265 | 1.4779 | 4 | 0 | 15 | 39.19 |
NC1=C2CCON=C2SN1 | NC1=C2CCON=C2SN1 | true | CC1CCC2CCCCC12 | C1=C2CCON=C2SN1 | 157.198 | 39.9441 | 0.1419 | 5 | 2 | 17 | 59.64 |
CC(C=C)C1=NNC(=O)S1 | C=CC(C)c1n[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ncs1 | 156.21 | 41.3467 | 1.1209 | 3 | 1 | 18 | 45.75 |
CC1C(=O)CCCS1(=O)=O | CC1C(=O)CCCS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=C1CCCS(=O)(=O)C1 | 162.21 | 37.4898 | 0.1526 | 3 | 0 | 20 | 51.21 |
CN1CCS(=O)(=O)C(C)=N1 | CC1=NN(C)CCS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)C=NNCC1 | 162.214 | 39.5258 | -0.32 | 4 | 0 | 20 | 49.74 |
NS(=O)(=O)C1(CC#C)CN1 | C#CCC1(S(N)(=O)=O)CN1 | false | CCCC1(C(C)(C)C)CC1 | C1CN1 | 160.198 | 37.2909 | -1.4023 | 3 | 2 | 18 | 82.1 |
CS(=O)(=O)C1C2CC1C=C2 | CS(=O)(=O)C1C2C=CC1C2 | false | CC(C)(C)C1C2CCC1C2 | C1=CC2CC1C2 | 158.222 | 39.3688 | 0.6055 | 2 | 0 | 20 | 34.14 |
CN1N2C=CSC2=NC1=O | Cn1c(=O)nc2sccn21 | false | CC1CC2CCCC2C1C | O=c1nc2sccn2[nH]1 | 155.182 | 38.31 | 0.0945 | 5 | 0 | 15 | 39.3 |
CC(=C)N1C=C(Cl)C(N)=N1 | C=C(C)n1cc(Cl)c(N)n1 | false | CC(C)C1CC(C)C(C)C1 | c1cn[nH]c1 | 157.604 | 42.6534 | 1.6093 | 3 | 1 | 18 | 43.84 |
COC1=CC2=C(ON=C2)S1 | COc1cc2cnoc2s1 | false | CCC1CC2CCCC2C1 | c1cc2cnoc2s1 | 155.178 | 38.438 | 1.8979 | 4 | 0 | 15 | 35.26 |
O=C(CC1=CN=NS1)C#C | C#CC(=O)Cc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 152.178 | 37.453 | 0.2829 | 4 | 0 | 14 | 42.85 |
O=C1CC(C1)C1=CSC=N1 | O=C1CC(c2cscn2)C1 | false | CC1CC(C2CCCC2)C1 | O=C1CC(c2cscn2)C1 | 153.206 | 39.096 | 1.5896 | 3 | 0 | 17 | 29.96 |
CNC1=CN(SC1=O)N=C | C=Nn1cc(NC)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 157.198 | 43.0727 | 0.4152 | 5 | 1 | 17 | 46.39 |
CC1(CO)OC2=CSC=C12 | CC1(CO)Oc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CO2 | 156.206 | 39.3848 | 1.348 | 3 | 1 | 18 | 29.46 |
CNCC(C)(C)NC(N)=S | CNCC(C)(C)NC(N)=S | true | CCCC(C)(C)CC(C)C | 161.274 | 47.9268 | -0.1824 | 2 | 3 | 25 | 50.08 | |
CNC(C=C)C1=NSC=N1 | C=CC(NC)c1ncsn1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 155.226 | 41.9067 | 0.9846 | 4 | 1 | 19 | 37.81 |
CN=C1C=CS(=O)(=O)N1O | CN=C1C=CS(=O)(=O)N1O | true | CCC1CCC(C)(C)C1C | N=C1C=CS(=O)(=O)N1 | 162.17 | 35.0443 | -0.437 | 4 | 1 | 16 | 69.97 |
CC1=CC2=C(CC3OC23)S1 | Cc1cc2c(s1)CC1OC21 | false | CC1CC2CC3CC3C2C1 | c1cc2c(s1)CC1OC21 | 152.218 | 40.374 | 2.05252 | 2 | 0 | 18 | 12.53 |
CN1C(=O)C(C)=CS1(=O)=O | CC1=CS(=O)(=O)N(C)C1=O | false | CC1CC(C)(C)C(C)C1C | O=C1C=CS(=O)(=O)N1 | 161.182 | 35.4468 | -0.308 | 3 | 0 | 17 | 54.45 |
ClC1=CC(Cl)=C2OCC2=C1 | Clc1cc(Cl)c2c(c1)CO2 | false | CC1CC(C)C2CCC2C1 | c1ccc2c(c1)CO2 | 175.014 | 40.794 | 2.8858 | 1 | 0 | 14 | 9.23 |
N#CC1=NN2C=CSC2=N1 | N#Cc1nc2sccn2n1 | false | CCC1CC2CCCC2C1 | c1nc2sccn2n1 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
CC1=CC(N)=C(Cl)C=C1N | Cc1cc(N)c(Cl)cc1N | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 156.616 | 45.0138 | 1.81282 | 2 | 2 | 19 | 52.04 |
O=S1(=O)COC2COC1C2 | O=S1(=O)COC2COC1C2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)COC2COC1C2 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
COS(=O)(=O)C1CCC1O | COS(=O)(=O)C1CCC1O | true | CCC(C)(C)C1CCC1C | C1CCC1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
CCOC=CS(=O)(=O)C=C | C=CS(=O)(=O)C=COCC | false | CCCCCC(C)(C)CC | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 | |
CS(=O)(=O)C1=C(N)NC=C1 | CS(=O)(=O)c1cc[nH]c1N | false | CC1CCCC1C(C)(C)C | c1cc[nH]c1 | 160.198 | 38.3149 | 0.0004 | 3 | 2 | 18 | 75.95 |
O=S1(=O)NCCCC2CC12 | O=S1(=O)NCCCC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)NCCCC2CC21 | 161.226 | 38.0515 | 0.0881 | 2 | 1 | 21 | 46.17 |
N=CNC1=NSC=C1C=O | N=CNc1nscc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 155.182 | 39.9079 | 0.97457 | 4 | 2 | 15 | 65.84 |
CC1CNC(=S)NC2CC12 | CC1CNC(=S)NC2CC12 | true | CC1CCC(C)C2CC2C1 | S=C1NCCC2CC2N1 | 156.254 | 44.7954 | 0.4887 | 1 | 2 | 22 | 24.06 |
CN1C(=O)SN=C1C1CN1 | Cn1c(C2CN2)nsc1=O | false | CC1CCC(C2CC2)C1C | O=c1[nH]c(C2CN2)ns1 | 157.198 | 38.0987 | -0.5139 | 5 | 1 | 17 | 56.83 |
C1C2CN1CC1=NSC=C21 | c1snc2c1C1CN(C2)C1 | false | C1CC2CC3CC(C3)C2C1 | c1snc2c1C1CN(C2)C1 | 152.222 | 40.132 | 1.0559 | 3 | 0 | 18 | 16.13 |
O=S1(=O)C2OC3CC2C1O3 | O=S1(=O)C2OC3CC2C1O3 | true | CC1(C)C2CC3CC2C1C3 | O=S1(=O)C2OC3CC2C1O3 | 162.166 | 30.5608 | -0.5402 | 4 | 0 | 16 | 52.6 |
COC(CN)C1=NC=NS1 | COC(CN)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 159.214 | 38.7134 | 0.1843 | 5 | 1 | 19 | 61.03 |
ON1C(=N)CC(=C)S1(=O)=O | C=C1CC(=N)N(O)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1CC(=N)NS1(=O)=O | 162.17 | 34.029 | -0.09793 | 4 | 2 | 16 | 81.46 |
CC1=NC(NCCO)=NS1 | Cc1nc(NCCO)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 159.214 | 40.2215 | 0.25072 | 5 | 2 | 19 | 58.04 |
CNCC(C)C1=CN=CS1 | CNCC(C)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 156.254 | 44.4557 | 1.466 | 3 | 1 | 22 | 24.92 |
C=C(C1CC1)C1=CN=CS1 | C=C(c1cncs1)C1CC1 | false | CC(C1CCCC1)C1CC1 | C=C(c1cncs1)C1CC1 | 151.234 | 43.872 | 2.5663 | 2 | 0 | 19 | 12.89 |
CCC(C)C1=CNC(=N)S1 | CCC(C)c1c[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 156.254 | 43.2304 | 2.06917 | 2 | 2 | 22 | 39.64 |
OC1=CC2=CSC=C2N=N1 | Oc1cc2cscc2nn1 | false | CC1CCC2CCCC2C1 | c1cc2cscc2nn1 | 152.178 | 39.0798 | 1.3969 | 4 | 1 | 14 | 46.01 |
C=CC1=CC2=CSC=C2C1 | C=CC1=Cc2cscc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2cscc2C1 | 148.23 | 46.197 | 2.8736 | 1 | 0 | 18 | 0 |
CS(=O)(=O)C1=NC=NC1=O | CS(=O)(=O)C1=NC=NC1=O | true | CC1CCCC1C(C)(C)C | O=C1C=NC=N1 | 160.154 | 35.7778 | -1.002 | 4 | 0 | 14 | 75.93 |
CC1=CCC2=C1C(Cl)=CS2 | CC1=CCc2scc(Cl)c21 | false | CC1CCC2CCC(C)C12 | C1=Cc2ccsc2C1 | 170.664 | 46.684 | 3.3609 | 1 | 0 | 17 | 0 |
OC1CC2=C(C1)C(Cl)=CO2 | OC1Cc2occ(Cl)c2C1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(o1)CCC2 | 158.584 | 37.1328 | 1.3925 | 2 | 1 | 17 | 33.37 |
NC1=NC=C(O)C(Cl)=C1N | Nc1ncc(O)c(Cl)c1N | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 159.576 | 39.7366 | 0.605 | 4 | 3 | 16 | 85.16 |
CCC1=CN2SC=NC2=N1 | CCc1cn2scnc2n1 | false | CCC1CC2CCCC2C1 | c1cn2scnc2n1 | 153.21 | 40.242 | 1.3532 | 4 | 0 | 17 | 30.19 |
CCC1=CSC(CO)=C1Cl | CCc1csc(CO)c1Cl | false | CCC1CCC(CC)C1C | c1ccsc1 | 176.668 | 44.6298 | 2.4562 | 2 | 1 | 19 | 20.23 |
COC(C)=CC1=NSC=C1 | COC(C)=Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.222 | 42.774 | 2.1503 | 3 | 0 | 19 | 22.12 |
OS(=O)(=O)C=CCNN=C | C=NNCC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 164.186 | 38.2403 | -0.4069 | 4 | 2 | 18 | 78.76 | |
NC1=C(SC=C1O)C1CN1 | Nc1c(O)csc1C1CN1 | false | CC1CCC(C2CC2)C1C | c1csc(C2CN2)c1 | 156.21 | 41.1399 | 0.6802 | 4 | 3 | 18 | 68.19 |
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