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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1OC1C1=CC=C(N)S1 | CC1OC1c1ccc(N)s1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CO2)c1 | 155.222 | 42.0194 | 1.7901 | 3 | 1 | 19 | 38.55 |
CS(=O)(=O)N1C=COC1=N | CS(=O)(=O)n1ccoc1=N | false | CC1CCCC1C(C)(C)C | N=c1[nH]cco1 | 162.17 | 32.7945 | -0.63173 | 5 | 1 | 16 | 76.06 |
CCC(O)C1=C(C)N=NS1 | CCC(O)c1snnc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 158.226 | 39.8968 | 1.28992 | 4 | 1 | 20 | 46.01 |
CN1C(=S)NCC1=CCN | CN1C(=S)NCC1=CCN | true | CCCC1CCC(C)C1C | C=C1CNC(=S)N1 | 157.242 | 45.5011 | -0.3511 | 2 | 2 | 21 | 41.29 |
CN1C(N)=CC2=C1SN=C2 | Cn1c(N)cc2cnsc21 | false | CC1CC2CCCC2C1C | c1cc2cnsc2[nH]1 | 153.21 | 43.0034 | 1.217 | 4 | 1 | 17 | 43.84 |
CS(=O)(=O)CC(C=O)C#N | CS(=O)(=O)CC(C#N)C=O | false | CCC(CC)CC(C)(C)C | 161.182 | 34.8778 | -0.63032 | 4 | 0 | 17 | 75 | |
CC(C)(CO)S(=O)(=O)NN | CC(C)(CO)S(=O)(=O)NN | true | CCC(C)(C)C(C)(C)CC | 168.218 | 37.4077 | -1.4496 | 4 | 3 | 22 | 92.42 | |
CC(O)C1=C(C=C)C=CS1 | C=Cc1ccsc1C(C)O | false | CCC1CCCC1C(C)C | c1ccsc1 | 154.234 | 45.0438 | 2.4444 | 2 | 1 | 20 | 20.23 |
NCC1=CSC(=N)N1C=C | C=Cn1c(CN)csc1=N | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 155.226 | 42.4421 | 0.58827 | 4 | 2 | 19 | 54.8 |
NNS(=O)(=O)CCC1CC1 | NNS(=O)(=O)CCC1CC1 | true | CCC(C)(C)CCC1CC1 | C1CC1 | 164.23 | 38.4509 | -0.4204 | 3 | 2 | 22 | 72.19 |
CC1OCC2=C1NC(=O)S2 | CC1OCc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)COC2 | 157.194 | 38.1437 | 1.0276 | 3 | 1 | 17 | 42.09 |
CC(CS(=O)(=O)NO)C#C | C#CC(C)CS(=O)(=O)NO | false | CCC(C)CC(C)(C)CC | 163.198 | 36.706 | -0.4357 | 3 | 2 | 19 | 66.4 | |
COC1=C(SC(C)=C1)C#N | COc1cc(C)sc1C#N | false | CCC1CC(C)CC1CC | c1ccsc1 | 153.206 | 40.323 | 1.9368 | 3 | 0 | 17 | 33.02 |
CS(=O)(=O)C1=NC=CC=N1 | CS(=O)(=O)c1ncccn1 | false | CC(C)(C)C1CCCCC1 | c1cncnc1 | 158.182 | 35.1418 | -0.1199 | 4 | 0 | 16 | 59.92 |
CS(=O)(=O)C1(O)CC(=O)C1 | CS(=O)(=O)C1(O)CC(=O)C1 | true | CC1CC(C)(C(C)(C)C)C1 | O=C1CCC1 | 164.182 | 34.0346 | -0.9175 | 4 | 1 | 18 | 71.44 |
CCC1=NC(=C)NC(=S)N1 | C=C1N=C(CC)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | C=C1N=CNC(=S)N1 | 155.226 | 45.7354 | 0.7438 | 2 | 2 | 19 | 36.42 |
CC1=NN=C2SC=CN2O1 | CC1=NN=C2SC=CN2O1 | true | CC1CCC2CCCC2C1 | C1=CN2OC=NN=C2S1 | 155.182 | 40.199 | 1.141 | 5 | 0 | 15 | 37.19 |
CC1CC1OC1=CSN=N1 | CC1CC1Oc1csnn1 | false | CC1CC1CC1CCCC1 | c1snnc1OC1CC1 | 156.21 | 38.106 | 1.3253 | 4 | 0 | 18 | 35.01 |
NC(=S)N1C(C=C)C1C#N | C=CC1C(C#N)N1C(N)=S | false | CCC1C(CC)C1C(C)C | C1CN1 | 153.21 | 42.0104 | -0.00762 | 2 | 1 | 17 | 52.82 |
COCC1=NC(NS1)=NC | CN=c1nc(COC)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1ncs[nH]1 | 159.214 | 38.6647 | 0.1481 | 4 | 1 | 19 | 50.27 |
NC(=S)NC1=CC=CCC1 | NC(=S)NC1=CC=CCC1 | true | CC(C)CC1CCCCC1 | C1=CCCC=C1 | 154.238 | 46.3781 | 1.0535 | 1 | 2 | 20 | 38.05 |
CC1N(CS1(=O)=O)NC=O | CC1N(NC=O)CS1(=O)=O | false | CCCC1CC(C)(C)C1C | O=S1(=O)CNC1 | 164.186 | 34.2875 | -1.3187 | 4 | 1 | 18 | 66.48 |
CC1CC1(N)S(=O)(=O)NO | CC1CC1(N)S(=O)(=O)NO | true | CCC(C)(C)C1(C)CC1C | C1CC1 | 166.202 | 34.5414 | -1.0102 | 4 | 3 | 20 | 92.42 |
OC1(C=O)C=CCS1(=O)=O | O=CC1(O)C=CCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CC1 | 162.166 | 33.9406 | -1.1415 | 4 | 1 | 16 | 71.44 |
CCS(=O)(=O)C(C)=NNC | CCS(=O)(=O)C(C)=NNC | true | CCCC(C)C(C)(C)CC | 164.23 | 41.6295 | -0.0261 | 4 | 1 | 22 | 58.53 | |
CNS(=O)(=O)OC1CC1C | CNS(=O)(=O)OC1CC1C | true | CCC(C)(C)CC1CC1C | C1CC1 | 165.214 | 36.6335 | -0.1244 | 3 | 1 | 21 | 55.4 |
NC1=CSC(OC=C)=C1O | C=COc1scc(N)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.194 | 41.2212 | 1.5582 | 4 | 2 | 17 | 55.48 |
NCCOS(=O)(=O)CCN | NCCOS(=O)(=O)CCN | true | CCCCC(C)(C)CCC | 168.218 | 37.8476 | -1.7498 | 5 | 2 | 22 | 95.41 | |
C=CC1=NN(C=O)C(=N)S1 | C=Cc1nn(C=O)c(=N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ncs1 | 155.182 | 38.1982 | 0.10537 | 5 | 1 | 15 | 58.74 |
CNC1=NC=C(S1)C(C)C | CNc1ncc(C(C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 156.254 | 45.7497 | 2.3082 | 3 | 1 | 22 | 24.92 |
CCC1CC(O)S(=O)(=O)N1 | CCC1CC(O)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCN1 | 165.214 | 36.7583 | -0.5935 | 3 | 2 | 21 | 66.4 |
OCCNCC1=CN=CS1 | OCCNCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 158.226 | 40.9065 | 0.225 | 4 | 2 | 20 | 45.15 |
CCC1=CNC(=S)NC=C1 | CCC1=CNC(=S)NC=C1 | true | CCC1CCCC(C)CC1 | S=C1NC=CC=CN1 | 154.238 | 46.3834 | 1.2717 | 1 | 2 | 20 | 24.06 |
O=S1(=O)CCOCCNN1 | O=S1(=O)CCOCCNN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCOCCNN1 | 166.202 | 35.7442 | -1.5594 | 4 | 2 | 20 | 67.43 |
NC(=S)N1C=CCN1C=O | NC(=S)N1C=CCN1C=O | true | CCC1CCCC1C(C)C | C1=CNNC1 | 157.198 | 40.5344 | -0.5673 | 2 | 1 | 17 | 49.57 |
CC1CC(=C)S(=O)(=O)CO1 | C=C1CC(C)OCS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | C=C1CCOCS1(=O)=O | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
NC1CCN2C1CNC2=S | NC1CCN2C(=S)NCC12 | false | CC1CCC2C(C)CCC12 | S=C1NCC2CCCN12 | 157.242 | 43.6871 | -0.7239 | 2 | 2 | 21 | 41.29 |
CC(N)C(C)=CS(N)(=O)=O | CC(=CS(N)(=O)=O)C(C)N | false | CC(C)C(C)CC(C)(C)C | 164.23 | 40.5136 | -0.4741 | 3 | 2 | 22 | 86.18 | |
CNC1=C(SC=C1)[N+]([O-])=O | CNc1ccsc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1ccsc1 | 158.182 | 40.5201 | 1.698 | 4 | 1 | 16 | 55.17 |
CN(C(N)=S)C1(CC1)C=C | C=CC1(N(C)C(N)=S)CC1 | false | CCC1(C(C)C(C)C)CC1 | C1CC1 | 156.254 | 46.7104 | 0.8804 | 1 | 1 | 22 | 29.26 |
O=C1NC2=C(COC=C2)S1 | O=c1[nH]c2c(s1)COC=C2 | false | CC1CC2CCCCC2C1 | O=c1[nH]c2c(s1)COC=C2 | 155.178 | 38.7627 | 0.9373 | 3 | 1 | 15 | 42.09 |
NCC1CC(=O)NS1(=O)=O | NCC1CC(=O)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=C1CCS(=O)(=O)N1 | 164.186 | 34.5219 | -1.8366 | 4 | 2 | 18 | 89.26 |
CON1SC(=O)C(C)=C1C | COn1sc(=O)c(C)c1C | false | CCC1CC(C)C(C)C1C | O=c1cc[nH]s1 | 159.21 | 40.557 | 0.58504 | 4 | 0 | 19 | 31.23 |
CCN(C)S(=O)(=O)C(C)O | CCN(C)S(=O)(=O)C(C)O | true | CCC(C)C(C)(C)C(C)C | 167.23 | 38.9046 | -0.3938 | 3 | 1 | 23 | 57.61 | |
CC=CC1NC2=CSC=C12 | CC=CC1Nc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CN2 | 151.234 | 45.4967 | 2.7908 | 2 | 1 | 19 | 12.03 |
CC1COC(C=C)S1(=O)=O | C=CC1OCC(C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CCOC1 | 162.21 | 38.3188 | 0.332 | 3 | 0 | 20 | 43.37 |
O=CC1COC2=NSC=C12 | O=CC1COc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CCO2 | 155.178 | 36.414 | 0.818 | 4 | 0 | 15 | 39.19 |
S1N=CC(=N1)N1C=CC=C1 | c1ccn(-c2cnsn2)c1 | false | C1CCC(C2CCCC2)C1 | c1ccn(-c2cnsn2)c1 | 151.194 | 39.236 | 1.3288 | 4 | 0 | 15 | 30.71 |
CN(C)C1=C(C=NS1)C#N | CN(C)c1sncc1C#N | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.21 | 41.156 | 1.08078 | 4 | 0 | 17 | 39.92 |
CCN(C)N=CS(C)(=O)=O | CCN(C)N=CS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 164.23 | 41.6398 | -0.074 | 4 | 0 | 22 | 49.74 | |
CC1=NCS(=O)(=O)CNN1 | CC1=NCS(=O)(=O)CNN1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CN=CNNC1 | 163.202 | 38.0342 | -1.1576 | 5 | 2 | 19 | 70.56 |
COC1C=CS(=O)(=O)C1C | COC1C=CS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCC1 | 162.21 | 38.3188 | 0.332 | 3 | 0 | 20 | 43.37 |
CC(=O)C1=C(C)C=C(O)S1 | CC(=O)c1sc(O)cc1C | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 156.206 | 40.7253 | 1.96472 | 3 | 1 | 18 | 37.3 |
NCC=CCC1=CSN=N1 | NCC=CCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 155.226 | 41.8074 | 0.5955 | 4 | 1 | 19 | 51.8 |
OCC1(NCS1(=O)=O)C#C | C#CC1(CO)NCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CNC1 | 161.182 | 35.5723 | -1.7163 | 4 | 2 | 17 | 66.4 |
CC1(N)CC1C1=CN=CS1 | CC1(N)CC1c1cncs1 | false | CC1(C)CC1C1CCCC1 | c1ncc(C2CC2)s1 | 154.238 | 42.0644 | 1.3478 | 3 | 1 | 20 | 38.91 |
CCC1=C(C)SN(C)C1=N | CCc1c(C)sn(C)c1=N | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 156.254 | 43.2597 | 1.43689 | 3 | 1 | 22 | 28.78 |
CS(=O)(=O)CC1=CC=CC1 | CS(=O)(=O)CC1=CC=CC1 | true | CC(C)(C)CC1CCCC1 | C1=CCC=C1 | 158.222 | 41.5508 | 0.9173 | 2 | 0 | 20 | 34.14 |
OC1CCNC2=C1SC=C2 | OC1CCNc2ccsc21 | false | CC1CCCC2CCCC12 | c1cc2c(s1)CCCN2 | 155.222 | 42.3855 | 1.5971 | 3 | 2 | 19 | 32.26 |
C=CN1SC(=O)C(C=C)=N1 | C=Cc1nn(C=C)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1cn[nH]s1 | 154.194 | 42.852 | 1.0483 | 4 | 0 | 16 | 34.89 |
COC(=C)C1=NC=C(O)S1 | C=C(OC)c1ncc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.194 | 39.8218 | 1.4658 | 4 | 1 | 17 | 42.35 |
C=CC1=CN2CC2S1(=O)=O | C=CC1=CN2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)C=CN2CC21 | 157.194 | 37.6938 | 0.0839 | 3 | 0 | 17 | 37.15 |
COC=CC1CN1C(N)=S | COC=CC1CN1C(N)=S | true | CCCCC1CC1C(C)C | C1CN1 | 158.226 | 43.4284 | 0.0743 | 2 | 1 | 20 | 38.26 |
OC1=CC(C#C)=C(S1)C=C | C#Cc1cc(O)sc1C=C | false | CCC1CC(C)CC1CC | c1ccsc1 | 150.202 | 44.0098 | 2.078 | 2 | 1 | 16 | 20.23 |
C=C1NC(=S)N2CCCC12 | C=C1NC(=S)N2CCCC12 | true | CC1CC(C)C2CCCC12 | C=C1NC(=S)N2CCCC12 | 154.238 | 44.6017 | 0.8526 | 1 | 1 | 20 | 15.27 |
CC=CC1=NSC(C)=C1C | CC=Cc1nsc(C)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 153.25 | 46.296 | 2.79304 | 2 | 0 | 21 | 12.89 |
OCC1CCC(=C)S1(=O)=O | C=C1CCC(CO)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1CCCS1(=O)=O | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
NN1C=C(Cl)C(Cl)=C1C=C | C=Cc1c(Cl)c(Cl)cn1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 177.034 | 44.6934 | 2.1517 | 2 | 1 | 16 | 30.95 |
CON1CC(C)(N)S1(=O)=O | CON1CC(C)(N)S1(=O)=O | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCN1 | 166.202 | 35.2272 | -1.1319 | 4 | 1 | 20 | 72.63 |
CCC(=C)CC1=CSN=N1 | C=C(CC)Cc1csnn1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 154.238 | 43.044 | 2.0468 | 3 | 0 | 20 | 25.78 |
COC=CC1=NC(N)=NS1 | COC=Cc1nc(N)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 157.198 | 40.3644 | 0.7374 | 5 | 1 | 17 | 61.03 |
CN(C)C1=NSC=C1C#C | C#Cc1csnc1N(C)C | false | CCC1CCCC1C(C)C | c1cnsc1 | 152.222 | 44.376 | 1.1904 | 3 | 0 | 18 | 16.13 |
O=C1SN2C=NC=NC2=C1 | O=c1cc2ncncn2s1 | false | CC1CC2CCCCC2C1 | O=c1cc2ncncn2s1 | 153.166 | 37.134 | 0.151 | 5 | 0 | 13 | 47.26 |
CC1=CSC(=O)N1C=NN | Cc1csc(=O)n1C=NN | false | CCCC1C(C)CCC1C | O=c1[nH]ccs1 | 157.198 | 41.3934 | -0.03168 | 5 | 1 | 17 | 60.38 |
CN1C(CN)=CC(Cl)=C1N | Cn1c(CN)cc(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.62 | 42.7268 | 0.7194 | 3 | 2 | 20 | 56.97 |
CC1(CC1O)N(N)C(N)=S | CC1(N(N)C(N)=S)CC1O | false | CC(C)C(C)C1(C)CC1C | C1CC1 | 161.23 | 41.8406 | -1.071 | 3 | 3 | 21 | 75.51 |
O=S1(=O)NCC2CCON12 | O=S1(=O)NCC2CCON21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCC2CCON21 | 164.186 | 33.1185 | -1.1597 | 3 | 1 | 18 | 58.64 |
CC(=O)C=C(C)S(O)(=O)=O | CC(=O)C=C(C)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 164.182 | 35.9866 | 0.367 | 3 | 1 | 18 | 71.44 | |
CC1=C(C=CS1)C1CC1O | Cc1sccc1C1CC1O | false | CC1CCCC1C1CC1C | c1cc(C2CC2)cs1 | 154.234 | 42.4208 | 1.90472 | 2 | 1 | 20 | 20.23 |
CC1OC(C(C)=C)S1(=O)=O | C=C(C)C1OC(C)S1(=O)=O | false | CC(C)C1CC(C)C1(C)C | O=S1(=O)COC1 | 162.21 | 38.0688 | 0.6796 | 3 | 0 | 20 | 43.37 |
CN(C)C1=C(N)SC=C1C | Cc1csc(N)c1N(C)C | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 156.254 | 47.7954 | 1.70472 | 3 | 1 | 22 | 29.26 |
CNS(=O)(=O)C1CN=CN1 | CNS(=O)(=O)C1CN=CN1 | true | CCC(C)(C)C1CCCC1 | C1=NCCN1 | 163.202 | 38.2622 | -1.5068 | 4 | 2 | 19 | 70.56 |
CN=C1SC=CN1C(N)=O | CN=c1sccn1C(N)=O | false | CCC1CCCC1C(C)C | N=c1[nH]ccs1 | 157.198 | 38.7774 | 0.0069 | 4 | 1 | 17 | 60.38 |
C=C1CCC2=C(O1)C=NS2 | C=C1CCc2sncc2O1 | false | CC1CCC2CCCC2C1 | C=C1CCc2sncc2O1 | 153.206 | 40.203 | 1.9818 | 3 | 0 | 17 | 22.12 |
CCOCC1CNC(=S)N1 | CCOCC1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | S=C1NCCN1 | 160.242 | 44.0174 | -0.1308 | 2 | 2 | 22 | 33.29 |
NC(=O)C1=CSC(C=C)=N1 | C=Cc1nc(C(N)=O)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 154.194 | 40.7229 | 0.885 | 3 | 1 | 16 | 55.98 |
CN1C2C(N)C2OS1(=O)=O | CN1C2C(N)C2OS1(=O)=O | true | CC1C2CC(C)(C)C(C)C12 | O=S1(=O)NC2CC2O1 | 164.186 | 33.3192 | -1.7287 | 4 | 1 | 18 | 72.63 |
CCC1=C2CCC2=C(N)S1 | CCc1sc(N)c2c1CC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CC2 | 153.25 | 45.5174 | 1.9913 | 2 | 1 | 21 | 26.02 |
CC(O)C(=C)NC(=S)NN | C=C(NC(=S)NN)C(C)O | false | CCC(C)CC(C)C(C)C | 161.23 | 43.8776 | -0.7813 | 3 | 4 | 21 | 70.31 | |
NN(C=C)S(=O)(=O)C1CC1 | C=CN(N)S(=O)(=O)C1CC1 | false | CCC(C)C(C)(C)C1CC1 | C1CC1 | 162.214 | 38.1652 | -0.2022 | 3 | 1 | 20 | 63.4 |
CC=C(C1CC1)S(C)(=O)=O | CC=C(C1CC1)S(C)(=O)=O | true | CCC(C1CC1)C(C)(C)C | C1CC1 | 160.238 | 41.3248 | 1.3448 | 2 | 0 | 22 | 34.14 |
CCN=CN(O)C(=S)NC | CCN=CN(O)C(=S)NC | true | CCCCC(C)C(C)CC | 161.23 | 44.3162 | 0.2301 | 3 | 2 | 21 | 47.86 | |
CC(C=O)C1=C(Cl)C=CN1 | CC(C=O)c1[nH]ccc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 157.6 | 40.2817 | 1.9705 | 1 | 1 | 18 | 32.86 |
CCC1CN2SC=CC2=N1 | CCC1CN2SC=CC2=N1 | true | CCC1CC2CCCC2C1 | C1=CC2=NCCN2S1 | 154.238 | 44.951 | 1.6546 | 3 | 0 | 20 | 15.6 |
OCC1=C(N=CS1)C1CN1 | OCc1scnc1C1CN1 | false | CCC1CCCC1C1CC1 | c1nc(C2CN2)cs1 | 156.21 | 38.7805 | 0.2797 | 4 | 2 | 18 | 55.06 |
OC1CC1C1=CC(=O)SN1 | O=c1cc(C2CC2O)[nH]s1 | false | CC1CCC(C2CC2C)C1 | O=c1cc(C2CC2)[nH]s1 | 157.194 | 38.3045 | 0.2846 | 3 | 2 | 17 | 53.09 |
NN1CCN(C=C)S1(=O)=O | C=CN1CCN(N)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)NCCN1 | 163.202 | 36.7162 | -1.134 | 3 | 1 | 19 | 66.64 |
CC=CC1=NSC=C1C=O | CC=Cc1nscc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
CCCC(C)NC(=S)NN | CCCC(C)NC(=S)NN | true | CCCC(C)CC(C)CC | 161.274 | 47.4268 | 0.5128 | 2 | 3 | 25 | 50.08 | |
NC1=CC(O)=C2N=CSN12 | Nc1cc(O)c2ncsn12 | false | CC1CC(C)C2CCCC12 | c1cc2ncsn2c1 | 155.182 | 39.1462 | 0.6836 | 5 | 2 | 15 | 63.55 |
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