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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COS(=O)(=O)C#CC(N)=N | COS(=O)(=O)C#CC(=N)N | false | CCC(C)(C)CCC(C)C | 162.17 | 35.6189 | -1.14053 | 4 | 2 | 16 | 93.24 | |
CCS(=O)(=O)CC(=C)C=C | C=CC(=C)CS(=O)(=O)CC | false | CCC(C)CC(C)(C)CC | 160.238 | 43.6648 | 1.1633 | 2 | 0 | 22 | 34.14 | |
COCC1=CSC(=N)N1C | COCc1csc(=N)n1C | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 158.226 | 39.8577 | 0.71247 | 4 | 1 | 20 | 38.01 |
CN1CS(=O)(=O)C1C1CN1 | CN1CS(=O)(=O)C1C1CN1 | true | CC1CC(C)(C)C1C1CC1 | O=S1(=O)CNC1C1CN1 | 162.214 | 37.1285 | -1.398 | 4 | 1 | 20 | 59.32 |
NS(=O)(=O)C1=CC=CC1O | NS(=O)(=O)C1=CC=CC1O | true | CC1CCCC1C(C)(C)C | C1=CCC=C1 | 161.182 | 36.337 | -0.9105 | 3 | 2 | 17 | 80.39 |
OC1CCC=CS(=O)(=O)C1 | O=S1(=O)C=CCCC(O)C1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCCCC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
ClC1=CC=C(NN=C)N=C1 | C=NNc1ccc(Cl)cn1 | false | CCCC1CCC(C)CC1 | c1ccncc1 | 155.588 | 42.4187 | 1.7625 | 3 | 1 | 16 | 37.28 |
NC1CC1C1=CSC(N)=C1 | Nc1cc(C2CC2N)cs1 | false | CC1CCC(C2CC2C)C1 | c1cc(C2CC2)cs1 | 154.238 | 44.0648 | 1.1449 | 3 | 2 | 20 | 52.04 |
CC(=O)N=C1NSC(C)=N1 | CC(=O)N=c1nc(C)s[nH]1 | false | CC(C)CC1CCC(C)C1 | N=c1ncs[nH]1 | 157.198 | 37.4457 | 0.22682 | 3 | 1 | 17 | 58.11 |
NC1C(O)C2=C(N)SC=C12 | Nc1scc2c1C(O)C2N | false | CC1CCC2C(C)C(C)C12 | c1scc2c1CC2 | 156.21 | 40.6196 | 0.3771 | 4 | 3 | 18 | 72.27 |
CC(=O)C1=C(C)SC=C1Cl | CC(=O)c1c(Cl)csc1C | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 174.652 | 44.0705 | 2.91252 | 2 | 0 | 17 | 17.07 |
NC=CS(=O)(=O)C#CC#N | N#CC#CS(=O)(=O)C=CN | false | CCCCC(C)(C)CCC | 156.166 | 35.6362 | -0.68442 | 4 | 1 | 14 | 83.95 | |
CCNS(=O)(=O)C=CCC | CCC=CS(=O)(=O)NCC | false | CCCCC(C)(C)CCC | 163.242 | 42.0275 | 0.8494 | 2 | 1 | 23 | 46.17 | |
CCC1CNS(=O)(=O)NC1 | CCC1CNS(=O)(=O)NC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)NCCCN1 | 164.23 | 38.7062 | -0.5498 | 2 | 2 | 22 | 58.2 |
CC1=CC(=O)N(N1)C(N)=S | Cc1cc(=O)n(C(N)=S)[nH]1 | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH][nH]1 | 157.198 | 41.9731 | -0.42348 | 3 | 2 | 17 | 63.81 |
CC(NCS(N)(=O)=O)C#C | C#CC(C)NCS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 162.214 | 39.4049 | -1.1563 | 3 | 2 | 20 | 72.19 | |
C1CC11CC2=CSC=C2O1 | c1scc2c1CC1(CC1)O2 | false | C1CC2CC3(CC3)CC2C1 | c1scc2c1CC1(CC1)O2 | 152.218 | 40.616 | 2.2156 | 2 | 0 | 18 | 9.23 |
CC=CC(C)C1=NSC=N1 | CC=CC(C)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 154.238 | 43.138 | 2.2177 | 3 | 0 | 20 | 25.78 |
CC(O)C1=CC(CO)=NS1 | CC(O)c1cc(CO)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 159.21 | 38.6706 | 0.6887 | 4 | 2 | 19 | 53.35 |
CN=C1NC=C(Cl)C(C)=N1 | CN=c1nc(C)c(Cl)c[nH]1 | false | CCC1CCC(C)C(C)C1 | N=c1nccc[nH]1 | 157.604 | 39.8217 | 0.90202 | 2 | 1 | 18 | 41.04 |
CNC1=C(CO)SC=C1Cl | CNc1c(Cl)csc1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 177.656 | 44.7985 | 1.9355 | 3 | 2 | 18 | 32.26 |
CN1SC(C#N)=C(C)C1=O | Cc1c(C#N)sn(C)c1=O | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 154.194 | 39.012 | 0.6269 | 4 | 0 | 16 | 45.79 |
CN1SC(=O)C=C1N1CC1 | Cn1sc(=O)cc1N1CC1 | false | CC1CC(C)C(C2CC2)C1 | O=c1cc(N2CC2)[nH]s1 | 156.21 | 41.773 | 0.2668 | 4 | 0 | 18 | 25.01 |
NC1CC1C1CN1C(N)=S | NC(=S)N1CC1C1CC1N | false | CC(C)C1CC1C1CC1C | C1CC1C1CN1 | 157.242 | 43.3618 | -0.7386 | 2 | 2 | 21 | 55.05 |
CC1=C(C)C(Cl)=C(N1)C=C | C=Cc1[nH]c(C)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 155.628 | 45.3677 | 2.92794 | 0 | 1 | 20 | 15.79 |
CN1CCCN(O)C(=S)N1 | CN1CCCN(O)C(=S)N1 | true | CC1CCCC(C)C(C)C1 | S=C1NCCCNN1 | 161.23 | 41.4732 | -0.1974 | 3 | 2 | 21 | 38.74 |
O=S1(=O)C=CNCC1C#N | N#CC1CNC=CS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)C=CNCC1 | 158.182 | 35.4635 | -0.63222 | 4 | 1 | 16 | 69.96 |
O=S(=O)(C#C)N1CCCO1 | C#CS(=O)(=O)N1CCCO1 | false | CCC(C)(C)C1CCCC1 | C1CNOC1 | 161.182 | 35.0278 | -0.4558 | 3 | 0 | 17 | 46.61 |
O=C1COS(=O)(=O)C1C#C | C#CC1C(=O)COS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=C1COS(=O)(=O)C1 | 160.15 | 32.4998 | -1.0827 | 4 | 0 | 14 | 60.44 |
OS(=O)(=O)CC1(CN1)C#C | C#CC1(CS(=O)(=O)O)CN1 | false | CCC1(CC(C)(C)C)CC1 | C1CN1 | 161.182 | 35.9823 | -1.1506 | 3 | 2 | 17 | 76.31 |
OCC12CC1S(=O)(=O)C=C2 | O=S1(=O)C=CC2(CO)CC21 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)C=CC2CC21 | 160.194 | 35.9836 | -0.3205 | 3 | 1 | 18 | 54.37 |
CC1=C(SN=C1C=O)C#C | C#Cc1snc(C=O)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 151.19 | 40.1735 | 1.24532 | 3 | 0 | 15 | 29.96 |
CCNC(=S)NC1CC1C | CCNC(=S)NC1CC1C | true | CCCC(C)CC1CC1C | C1CC1 | 158.27 | 46.9794 | 0.8788 | 1 | 2 | 24 | 24.06 |
CN(C1CC1)C1=CN=NS1 | CN(c1cnns1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1nnsc1NC1CC1 | 155.226 | 41.334 | 1.1367 | 4 | 0 | 19 | 29.02 |
CC1C=CC2=C(C)SN=C12 | Cc1snc2c1C=CC2C | false | CC1CCC2C(C)CCC12 | C1=Cc2csnc2C1 | 151.234 | 44.3 | 2.58182 | 2 | 0 | 19 | 12.89 |
CC1CC(=N)N(N)S1(=O)=O | CC1CC(=N)N(N)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | N=C1CCS(=O)(=O)N1 | 163.202 | 36.7519 | -0.73863 | 4 | 2 | 19 | 87.25 |
NC(=S)N1C(CO)C1C=C | C=CC1C(CO)N1C(N)=S | false | CCC1C(CC)C1C(C)C | C1CN1 | 158.226 | 43.4832 | -0.5389 | 2 | 2 | 20 | 49.26 |
COC1=C(C)SC(=N1)C#C | C#Cc1nc(OC)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 153.206 | 41.338 | 1.44142 | 3 | 0 | 17 | 22.12 |
COC(=C)S(=O)(=O)C1CN1 | C=C(OC)S(=O)(=O)C1CN1 | false | CCC(C)C(C)(C)C1CC1 | C1CN1 | 163.198 | 36.8595 | -0.5519 | 4 | 1 | 19 | 65.31 |
CN1OS(=O)(=O)CCN=C1 | CN1C=NCCS(=O)(=O)O1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)CCN=CNO1 | 164.186 | 35.9938 | -0.7785 | 5 | 0 | 18 | 58.97 |
CC(C)S(=O)(=O)C(C)=NO | CC(=NO)S(=O)(=O)C(C)C | false | CCC(C)C(C)(C)C(C)C | 165.214 | 38.9513 | 0.6172 | 4 | 1 | 21 | 66.73 | |
OCCC1=C(Cl)C=C(O)N1 | OCCc1[nH]c(O)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 161.588 | 38.2573 | 0.9085 | 2 | 3 | 18 | 56.25 |
O=CN1C=CC2=CSC=C12 | O=Cn1ccc2cscc21 | false | CCC1CCC2CCCC12 | c1cc2cscc2[nH]1 | 151.19 | 41.9635 | 1.7411 | 3 | 0 | 15 | 22 |
CNS(=O)(=O)C(C)=NOC | CNS(=O)(=O)C(C)=NOC | true | CCCC(C)C(C)(C)CC | 166.202 | 38.0975 | -0.4846 | 4 | 1 | 20 | 67.76 | |
CC(=O)C#CC1=CC=NS1 | CC(=O)C#Cc1ccns1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 151.19 | 39.673 | 1.0836 | 3 | 0 | 15 | 29.96 |
CN(C)C1=CC(Cl)=C(C)O1 | Cc1oc(N(C)C)cc1Cl | false | CC(C)C1CC(C)C(C)C1 | c1ccoc1 | 159.616 | 42.782 | 2.30742 | 2 | 0 | 20 | 16.38 |
CC1=NNS(=O)(=O)CNC1 | CC1=NNS(=O)(=O)CNC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCC=NN1 | 163.202 | 38.0342 | -1.1576 | 4 | 2 | 19 | 70.56 |
CC1ON=CCNS1(=O)=O | CC1ON=CCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CON=CCN1 | 164.186 | 35.9615 | -0.7322 | 4 | 1 | 18 | 67.76 |
CCOCC1=NC=C(N)S1 | CCOCc1ncc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 158.226 | 41.8564 | 1.2618 | 4 | 1 | 20 | 48.14 |
CC(C)CCNNC(N)=S | CC(C)CCNNC(N)=S | true | CC(C)CCCCC(C)C | 161.274 | 47.3788 | 0.3703 | 2 | 3 | 25 | 50.08 | |
CON1CC(C)(C)NC1=S | CON1CC(C)(C)NC1=S | true | CCC1CC(C)(C)CC1C | S=C1NCCN1 | 160.242 | 43.5277 | 0.5165 | 2 | 1 | 22 | 24.5 |
CC(NC(N)=S)C(C)(C)N | CC(NC(N)=S)C(C)(C)N | true | CC(C)CC(C)C(C)(C)C | 161.274 | 47.6495 | -0.0546 | 2 | 3 | 25 | 64.07 | |
NCC1=C(Cl)C=NC=C1Cl | NCc1c(Cl)cncc1Cl | false | CCC1C(C)CCCC1C | c1ccncc1 | 177.034 | 42.1484 | 1.8471 | 2 | 1 | 16 | 38.91 |
CC(CO)C1=CSC(N)=N1 | CC(CO)c1csc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 158.226 | 42.0272 | 0.8211 | 4 | 2 | 20 | 59.14 |
CC1=C(O)SC(=C1)N1CC1 | Cc1cc(N2CC2)sc1O | false | CC1CC(C2CC2)CC1C | c1csc(N2CC2)c1 | 155.222 | 42.9338 | 1.58212 | 3 | 1 | 19 | 23.24 |
CCC1NC(=N)NS1(=O)=O | CCC1NC(=N)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | N=C1NCS(=O)(=O)N1 | 163.202 | 36.9969 | -0.82013 | 3 | 3 | 19 | 82.05 |
O=S1(=O)CN2CC1CCC2 | O=S1(=O)CN2CCCC1C2 | false | CC1(C)CC2CCCC1C2 | O=S1(=O)CN2CCCC1C2 | 161.226 | 38.3818 | -0.1633 | 3 | 0 | 21 | 37.38 |
CC(=C)C1OS(=O)(=O)C1O | C=C(C)C1OS(=O)(=O)C1O | false | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCO1 | 164.182 | 34.6136 | -0.3905 | 4 | 1 | 18 | 63.6 |
O=C1C(=CCS1(=O)=O)C#C | C#CC1=CCS(=O)(=O)C1=O | false | CCC1CCC(C)(C)C1C | O=C1C=CCS1(=O)=O | 156.162 | 35.7098 | -0.499 | 3 | 0 | 14 | 51.21 |
ONC(=S)N1C=CCC1=C | C=C1CC=CN1C(=S)NO | false | CCC(C)C1CCCC1C | C=C1CC=CN1 | 156.21 | 42.2562 | 0.9832 | 2 | 2 | 18 | 35.5 |
NC(=N)C=CS(=O)(=O)C=C | C=CS(=O)(=O)C=CC(=N)N | false | CCC(C)(C)CCC(C)C | 160.198 | 40.1709 | -0.00563 | 3 | 2 | 18 | 84.01 | |
CC1C(N)S(=O)(=O)NC1=N | CC1C(=N)NS(=O)(=O)C1N | false | CC1CC(C)(C)C(C)C1C | N=C1CCS(=O)(=O)N1 | 163.202 | 36.9216 | -1.18243 | 4 | 3 | 19 | 96.04 |
CC1C2CC1N(N)C(=S)N2 | CC1C2CC1N(N)C(=S)N2 | true | CC1CC2CC(C1C)C2C | S=C1NC2CC(C2)N1 | 157.242 | 43.1171 | -0.1728 | 2 | 2 | 21 | 41.29 |
OC1=C(SC=C1)C#CC=C | C=CC#Cc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 150.202 | 43.0588 | 1.9912 | 2 | 1 | 16 | 20.23 |
O=C1CC2CS(=O)(=O)C1N2 | O=C1CC2CS(=O)(=O)C1N2 | true | CC1CC2CC1C(C)(C)C2 | O=C1CC2CS(=O)(=O)C1N2 | 161.182 | 34.1225 | -1.3281 | 4 | 1 | 17 | 63.24 |
CC(N(C)C)C1=NSC=C1 | CC(c1ccsn1)N(C)C | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 156.254 | 44.216 | 1.7657 | 3 | 0 | 22 | 16.13 |
CC1=C(C=O)N=C(S1)C=C | C=Cc1nc(C=O)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 153.206 | 42.3295 | 1.90702 | 3 | 0 | 17 | 29.96 |
CC1C2OC1(C)CS2(=O)=O | CC1C2OC1(C)CS2(=O)=O | true | CC1C2CC1(C)CC2(C)C | O=S1(=O)CC2CC1O2 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 43.37 |
CC(C)C1=NC(N)=C(O)S1 | CC(C)c1nc(N)c(O)s1 | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 158.226 | 42.2802 | 1.5543 | 4 | 2 | 20 | 59.14 |
CC1(C)C=CC2=C1SC=N2 | CC1(C)C=Cc2ncsc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2ncsc2C1 | 151.234 | 44.174 | 2.4475 | 2 | 0 | 19 | 12.89 |
CC1NC(=S)N(O)C=C1C | CC1=CN(O)C(=S)NC1C | false | CC1CC(C)C(C)CC1C | S=C1NC=CCN1 | 158.226 | 42.5782 | 0.858 | 2 | 2 | 20 | 35.5 |
CC=COC1=C(C)SC=C1 | CC=COc1ccsc1C | false | CCCCC1CCCC1C | c1ccsc1 | 154.234 | 44.498 | 2.96892 | 2 | 0 | 20 | 9.23 |
N#CCC#CC1=NC=NS1 | N#CCC#Cc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 149.178 | 37.017 | 0.80328 | 4 | 0 | 13 | 49.57 |
NN1SC(=O)C2=C1CC=C2 | Nn1sc(=O)c2c1CC=C2 | false | CC1CC(C)C2CCCC12 | O=c1s[nH]c2c1C=CC2 | 154.194 | 41.4674 | 0.1929 | 4 | 1 | 16 | 48.02 |
N=C1CS(=O)(=O)C(N1)C#N | N#CC1NC(=N)CS1(=O)=O | false | CCC1CC(C)CC1(C)C | N=C1CS(=O)(=O)CN1 | 159.17 | 34.0502 | -1.16865 | 4 | 2 | 15 | 93.81 |
NS(=O)(=O)C1C2OC=CC12 | NS(=O)(=O)C1C2C=COC21 | false | CC(C)(C)C1C2CCCC21 | C1=CC2CC2O1 | 161.182 | 34.3982 | -0.8142 | 3 | 1 | 17 | 69.39 |
O=C1CNCC2=NSN=C12 | O=C1CNCc2nsnc21 | false | CC1CCCC2CCCC12 | O=C1CNCc2nsnc21 | 155.182 | 35.9462 | -0.176 | 5 | 1 | 15 | 54.88 |
COC(=NN)C1=CN=CS1 | COC(=NN)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 157.198 | 39.8474 | 0.4098 | 5 | 1 | 17 | 60.5 |
ON1CC2CN2CS1(=O)=O | O=S1(=O)CN2CC2CN1O | false | CC1CC2CC2CC1(C)C | O=S1(=O)CN2CC2CN1 | 164.186 | 32.7733 | -1.3373 | 4 | 1 | 18 | 60.62 |
CNCC(C=O)S(C)(=O)=O | CNCC(C=O)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 165.214 | 38.6225 | -1.1821 | 4 | 1 | 21 | 63.24 | |
CC1=C(C)C=NNC(=S)N1 | CC1=C(C)NC(=S)NN=C1 | false | CC1CCCC(C)C(C)C1 | S=C1NC=CC=NN1 | 155.226 | 45.7354 | 0.7438 | 2 | 2 | 19 | 36.42 |
CC1=C(Cl)C(CO)=NN1N | Cc1c(Cl)c(CO)nn1N | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 161.592 | 38.0472 | 0.05102 | 4 | 2 | 18 | 64.07 |
CC=C(C)OC1=NSC=C1 | CC=C(C)Oc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.222 | 42.173 | 2.4456 | 3 | 0 | 19 | 22.12 |
CNC1=CC(C#C)=C(C)S1 | C#Cc1cc(NC)sc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 151.234 | 46.5377 | 2.07952 | 2 | 1 | 19 | 12.03 |
CCC1=CSC2=C1NN=N2 | CCc1csc2nn[nH]c12 | false | CCC1CCC2CCCC12 | c1cc2[nH]nnc2s1 | 153.21 | 41.1437 | 1.5818 | 3 | 1 | 17 | 41.57 |
COCCNS(=O)(=O)CN | COCCNS(=O)(=O)CN | true | CCCCCC(C)(C)CC | 168.218 | 37.8529 | -1.5316 | 4 | 2 | 22 | 81.42 | |
CCN1N=CC(=C)NC1=S | C=C1C=NN(CC)C(=S)N1 | false | CCC1CCC(C)CC1C | C=C1C=NNC(=S)N1 | 155.226 | 45.7457 | 0.6959 | 2 | 1 | 19 | 27.63 |
NC(CNS(N)(=O)=O)C#C | C#CC(N)CNS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 163.202 | 37.9183 | -2.26 | 3 | 3 | 19 | 98.21 | |
N=CNCC1=CNSC1=O | N=CNCc1c[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cc[nH]s1 | 157.198 | 40.5631 | 0.13307 | 3 | 3 | 17 | 68.74 |
CNN=CC1=CNC(=O)S1 | CNN=Cc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 157.198 | 41.5934 | -0.0103 | 4 | 2 | 17 | 57.25 |
C#CC1=NC2=C(S1)N=CO2 | C#Cc1nc2ocnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2scnc2o1 | 150.162 | 37.616 | 1.2656 | 4 | 0 | 12 | 38.92 |
CN=C1SN=CN1CC#N | CN=c1sncn1CC#N | false | CCCC1CCCC1CC | N=c1[nH]cns1 | 154.198 | 37.204 | -0.00132 | 5 | 0 | 16 | 53.97 |
CC(=C)C1(C)CS(=O)(=O)C1 | C=C(C)C1(C)CS(=O)(=O)C1 | false | CC(C)C1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 160.238 | 41.5748 | 0.9972 | 2 | 0 | 22 | 34.14 |
NN=C1CCCS(=O)(=O)N1 | NN=C1CCCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | N=C1CCCS(=O)(=O)N1 | 163.202 | 37.7789 | -1.0282 | 4 | 2 | 19 | 84.55 |
CC(C=C)C1=C(O)SC=N1 | C=CC(C)c1ncsc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 155.222 | 42.3908 | 2.1382 | 3 | 1 | 19 | 33.12 |
CCC1(CN1C(N)=S)C#C | C#CC1(CC)CN1C(N)=S | false | CCC1(CC)CC1C(C)C | C1CN1 | 154.238 | 45.3464 | 0.3276 | 1 | 1 | 20 | 29.03 |
NC1=CC(Cl)=C(Cl)C(N)=N1 | Nc1cc(Cl)c(Cl)c(N)n1 | false | CC1CC(C)C(C)C(C)C1 | c1ccncc1 | 178.022 | 43.0818 | 1.5528 | 3 | 2 | 15 | 64.93 |
CC(O)C1=NS(=O)(=O)N=C1 | CC(O)C1=NS(=O)(=O)N=C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)N=CC=N1 | 162.17 | 36.5276 | -0.8626 | 3 | 1 | 16 | 79.09 |
CC1=NC(N)=C2SC=CN12 | Cc1nc(N)c2sccn12 | false | CC1CC(C)C2CCCC12 | c1cn2cncc2s1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
CC1CNC2=NSC(=O)N12 | CC1CNc2nsc(=O)n21 | false | CC1CCC2CCC(C)C12 | O=c1snc2n1CCN2 | 157.198 | 39.5747 | 0.2913 | 5 | 1 | 17 | 46.92 |
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