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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC12CN1S(=O)(=O)CC2N | CC12CN1S(=O)(=O)CC2N | true | CC1CC(C)(C)C2CC12C | O=S1(=O)CCC2CN21 | 162.214 | 36.8732 | -1.2686 | 3 | 1 | 20 | 63.17 |
C=COC=CC1=NSC=N1 | C=COC=Cc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 154.194 | 40.225 | 1.6689 | 4 | 0 | 16 | 35.01 |
OCC1=CC=C2SC=CN12 | OCc1ccc2sccn12 | false | CCC1CCC2CCCC12 | c1cc2sccn2c1 | 153.206 | 41.1968 | 1.4931 | 3 | 1 | 17 | 24.64 |
CC1=C(OC2CC2)SC=N1 | Cc1ncsc1OC1CC1 | false | CC1CCCC1CC1CC1 | c1ncc(OC2CC2)s1 | 155.222 | 40.501 | 1.99272 | 3 | 0 | 19 | 22.12 |
CC(=C)C1=NC(=CS1)C#C | C#Cc1csc(C(=C)C)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 149.218 | 44.757 | 2.1575 | 2 | 0 | 17 | 12.89 |
CC(C)CC1=CC=C(N)S1 | CC(C)Cc1ccc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 155.266 | 47.2734 | 2.5288 | 2 | 1 | 23 | 26.02 |
CC1NN(CS1(=O)=O)C=O | CC1NN(C=O)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CNNC1 | 164.186 | 34.2875 | -1.3187 | 4 | 1 | 18 | 66.48 |
N=C1CCC2=C(N1)C=NS2 | N=C1CCc2sncc2N1 | false | CC1CCC2CCCC2C1 | N=C1CCc2sncc2N1 | 153.21 | 41.7844 | 1.47847 | 3 | 2 | 17 | 48.77 |
OCC1=NSC(O)=C1C#C | C#Cc1c(CO)nsc1O | false | CCC1CCC(C)C1CC | c1cnsc1 | 155.178 | 37.6366 | 0.3223 | 4 | 2 | 15 | 53.35 |
CC1=NS(=O)(=O)C(=N1)C#N | CC1=NS(=O)(=O)C(C#N)=N1 | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=NC=N1 | 157.154 | 35.0768 | -0.32972 | 4 | 0 | 13 | 82.65 |
O=C1NC(OC2CC2)=CS1 | O=c1[nH]c(OC2CC2)cs1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH]c(OC2CC2)cs1 | 157.194 | 38.5897 | 0.9776 | 3 | 1 | 17 | 42.09 |
NC1=CC(Cl)=C2C=CON12 | Nc1cc(Cl)c2ccon12 | false | CC1CC(C)C2CCCC12 | c1cc2ccon2c1 | 156.572 | 39.0854 | 1.7679 | 3 | 1 | 15 | 43.57 |
NC1=C2CCCN2SC1=O | Nc1c2n(sc1=O)CCC2 | false | CC1CC2CCCC2C1C | O=c1cc2n(s1)CCC2 | 156.21 | 41.3124 | 0.4382 | 4 | 1 | 18 | 48.02 |
NC(=S)N1C=CCCC1=N | N=C1CCC=CN1C(N)=S | false | CC(C)C1CCCCC1C | N=C1CCC=CN1 | 155.226 | 44.7251 | 0.81677 | 2 | 2 | 19 | 53.11 |
CC(N(C)C)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)N(C)C | false | CCC(C)(C)C(C)C(C)C | 161.226 | 40.9018 | -0.1005 | 3 | 0 | 21 | 37.38 | |
ONC(=S)NC1CC1C=C | C=CC1CC1NC(=S)NO | false | CCC(C)CC1CC1CC | C1CC1 | 158.226 | 42.7479 | 0.4142 | 2 | 3 | 20 | 44.29 |
CC1CC(N)=CS(=O)(=O)N1 | CC1CC(N)=CS(=O)(=O)N1 | true | CC1CC(C)CC(C)(C)C1 | O=S1(=O)C=CCCN1 | 162.214 | 38.4049 | -0.5019 | 3 | 2 | 20 | 72.19 |
NC1CN(CC=C1)C(N)=S | NC(=S)N1CC=CC(N)C1 | false | CC1CCCC(C(C)C)C1 | C1=CCNCC1 | 157.242 | 45.4738 | -0.5709 | 2 | 2 | 21 | 55.28 |
C=C(NC=O)C1=CSN=C1 | C=C(NC=O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 154.194 | 40.3477 | 0.8598 | 3 | 1 | 16 | 41.99 |
CC(C)C#CC1=CSN=C1 | CC(C)C#Cc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 151.234 | 43.83 | 2.1506 | 2 | 0 | 19 | 12.89 |
CCC1=CC(OC=O)=CS1 | CCc1cc(OC=O)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.206 | 40.389 | 1.8457 | 3 | 0 | 18 | 26.3 |
CC1=C(Cl)C(N)=C(CO)S1 | Cc1sc(CO)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 177.656 | 44.4012 | 1.78442 | 3 | 2 | 18 | 46.25 |
CC1=C(CN)C(Cl)=C(N)N1 | Cc1[nH]c(N)c(Cl)c1CN | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.62 | 42.8435 | 1.01742 | 2 | 3 | 20 | 67.83 |
COC(=CC)C1=CN=NS1 | CC=C(OC)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 156.21 | 40.569 | 1.5453 | 4 | 0 | 18 | 35.01 |
CC12CC1OS(=O)(=O)CN2 | CC12CC1OS(=O)(=O)CN2 | true | CC1(C)CCC2(C)CC2C1 | O=S1(=O)CNC2CC2O1 | 163.198 | 34.8175 | -0.5755 | 4 | 1 | 19 | 55.4 |
CC#CCNC1=CN=CS1 | CC#CCNc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 152.222 | 44.0537 | 1.5783 | 3 | 1 | 18 | 24.92 |
C1C2ON3SN=CC3=NC12 | C1=NSN2OC3CC3N=C12 | false | C1CC2CC3CC3CC2C1 | C1=NSN2OC3CC3N=C12 | 155.182 | 38.635 | 0.4206 | 5 | 0 | 15 | 37.19 |
CC1=CC2=C(S1)C=C(N)O2 | Cc1cc2oc(N)cc2s1 | false | CC1CC2CC(C)CC2C1 | c1cc2sccc2o1 | 153.206 | 43.2404 | 2.38492 | 3 | 1 | 17 | 39.16 |
CS(=O)(=O)C1(CC=O)CO1 | CS(=O)(=O)C1(CC=O)CO1 | true | CCCC1(C(C)(C)C)CC1 | C1CO1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 63.74 |
CC1=C2C(=C)CNC2=NS1 | C=C1CNc2nsc(C)c21 | false | CC1CCC2CCC(C)C12 | C=C1CNc2nscc21 | 152.222 | 44.3747 | 1.89022 | 3 | 1 | 18 | 24.92 |
CCCNNC1=NSC=C1 | CCCNNc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.242 | 44.0304 | 1.4696 | 4 | 2 | 21 | 36.95 |
CC#CC1=NC(SN1)=NO | CC#Cc1nc(=NO)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 155.182 | 36.3662 | 0.1325 | 4 | 2 | 15 | 61.27 |
CC=C1C=NS(=O)(=O)C1=O | CC=C1C=NS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | C=C1C=NS(=O)(=O)C1=O | 159.166 | 36.1758 | -0.1265 | 3 | 0 | 15 | 63.57 |
C1OC11C=CC2=NSN=C12 | C1=CC2(CO2)c2nsnc21 | false | C1CC2CCC3(CC3)C2C1 | C1=CC2(CO2)c2nsnc21 | 152.178 | 36.573 | 0.7904 | 4 | 0 | 14 | 38.31 |
OC1=C(N2CC2)C(Cl)=CO1 | Oc1occ(Cl)c1N1CC1 | false | CC1CCC(C)C1C1CC1 | c1cc(N2CC2)co1 | 159.572 | 37.5958 | 1.4586 | 3 | 1 | 16 | 36.38 |
O=S1(=O)NCCOC11CC1 | O=S1(=O)NCCOC12CC2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)NCCOC12CC2 | 163.198 | 34.8395 | -0.5739 | 3 | 1 | 19 | 55.4 |
CCC1OC1CS(C)(=O)=O | CCC1OC1CS(C)(=O)=O | true | CCC1CC1CC(C)(C)C | C1CO1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 46.67 |
CN(C(N)=S)C(C)=NC=O | CC(=NC=O)N(C)C(N)=S | false | CCCC(C)C(C)C(C)C | 159.214 | 43.7214 | -0.2634 | 2 | 1 | 19 | 58.69 | |
CC1=C(CO)C=C(CO)S1 | Cc1sc(CO)cc1CO | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 158.222 | 40.9016 | 1.04112 | 3 | 2 | 20 | 40.46 |
CC1CNN2C=CSC2=N1 | CC1CNN2C=CSC2=N1 | true | CC1CCC2CCCC2C1 | C1=CN2NCCN=C2S1 | 155.226 | 43.4697 | 0.7691 | 4 | 1 | 19 | 27.63 |
NS(=O)(=O)C(O)(C=C)C=C | C=CC(O)(C=C)S(N)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 163.198 | 38.451 | -0.6645 | 3 | 2 | 19 | 80.39 | |
O=CC1=CC(=CS1)C1CC1 | O=Cc1cc(C2CC2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CC2)cs1 | 152.218 | 41.6815 | 2.438 | 2 | 0 | 18 | 17.07 |
CN(C)C=NCS(N)(=O)=O | CN(C)C=NCS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 165.218 | 40.1532 | -1.1777 | 3 | 1 | 21 | 75.76 | |
CN1CCC2=CSC(N)=C12 | CN1CCc2csc(N)c21 | false | CC1CCC2CCC(C)C12 | c1scc2c1CCN2 | 154.238 | 45.7054 | 1.3226 | 3 | 1 | 20 | 29.26 |
CC#CCC1=COC=C1Cl | CC#CCc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 154.596 | 40.872 | 2.4988 | 1 | 0 | 17 | 13.14 |
OC1=C2CC3CC3C2=NS1 | Oc1snc2c1CC1CC21 | false | CC1CCC2C1CC1CC12 | c1snc2c1CC1CC21 | 153.206 | 38.3308 | 1.5083 | 3 | 1 | 17 | 33.12 |
CC(C)(NN=C)S(N)(=O)=O | C=NNC(C)(C)S(N)(=O)=O | false | CCCC(C)(C)C(C)(C)C | 165.218 | 39.8709 | -0.7838 | 4 | 2 | 21 | 84.55 | |
CCC(C)S(=O)(=O)C(N)=N | CCC(C)S(=O)(=O)C(=N)N | false | CCC(C)C(C)(C)C(C)C | 164.23 | 40.5869 | 0.09317 | 3 | 2 | 22 | 84.01 | |
CC12CC=NN1CS2(=O)=O | CC12CC=NN1CS2(=O)=O | true | CC1(C)CC2CCCC21C | O=S1(=O)CN2N=CCC21 | 160.198 | 37.1398 | -0.22 | 4 | 0 | 18 | 49.74 |
NC12CCC(C1)NS2(=O)=O | NC12CCC(C1)NS2(=O)=O | true | CC1(C)CC2CCC1(C)C2 | O=S1(=O)NC2CCC1C2 | 162.214 | 36.6129 | -0.8731 | 3 | 2 | 20 | 72.19 |
CC12COS(=O)(=O)CC1O2 | CC12COS(=O)(=O)CC1O2 | true | CC1(C)CCC2(C)CC2C1 | O=S1(=O)CC2OC2CO1 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 55.9 |
OC12CC(C=C1)S(=O)(=O)C2 | O=S1(=O)CC2(O)C=CC1C2 | false | CC12CCC(C1)C(C)(C)C2 | O=S1(=O)CC2C=CC1C2 | 160.194 | 36.2816 | -0.5256 | 3 | 1 | 18 | 54.37 |
OC(C#N)C1=CNC=C1Cl | N#CC(O)c1c[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 156.572 | 36.3755 | 1.22508 | 2 | 2 | 15 | 59.81 |
CC=CN1SC=NC1=NC | CC=Cn1scnc1=NC | false | CCCC1CCCC1CC | N=c1ncs[nH]1 | 155.226 | 42.595 | 0.9657 | 4 | 0 | 19 | 30.18 |
CCCOCC1=CSC=N1 | CCCOCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.238 | 42.061 | 2.0697 | 3 | 0 | 21 | 22.12 |
OC1=CC=C(C=C1Cl)C#C | C#Cc1ccc(O)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 152.58 | 41.0518 | 2.0269 | 1 | 1 | 15 | 20.23 |
CC(C)(N)C1=CNSC1=N | CC(C)(N)c1c[nH]sc1=N | false | CC1CCCC1C(C)(C)C | N=c1cc[nH]s1 | 157.242 | 41.7378 | 0.74947 | 3 | 3 | 21 | 65.66 |
CN1CC(C1)C1=NC=NS1 | CN1CC(c2ncns2)C1 | false | CC1CC(C2CCCC2)C1 | c1nsc(C2CNC2)n1 | 155.226 | 40.147 | 0.5671 | 4 | 0 | 19 | 29.02 |
N=C1SC(=O)N2C=CCN12 | N=c1sc(=O)n2n1CC=C2 | false | CC1CC(C)C2CCCC12 | N=c1sc(=O)n2n1CC=C2 | 155.182 | 37.7537 | -0.32493 | 5 | 1 | 15 | 50.78 |
CC1=C(C=NS1)C(O)C=O | Cc1sncc1C(O)C=O | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.194 | 37.8748 | 0.68382 | 4 | 1 | 17 | 50.19 |
CNS(=O)(=O)C1=CCOC1 | CNS(=O)(=O)C1=CCOC1 | true | CCC(C)(C)C1CCCC1 | C1=CCOC1 | 163.198 | 36.8815 | -0.5503 | 3 | 1 | 19 | 55.4 |
CCC(CC)NC(=S)NO | CCC(CC)NC(=S)NO | true | CCC(C)CC(CC)CC | 162.258 | 45.0259 | 1.0283 | 2 | 3 | 24 | 44.29 | |
CC(O)C1CCNS1(=O)=O | CC(O)C1CCNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CCCN1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
C#CCNCC1=NSC=C1 | C#CCNCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 152.222 | 42.6537 | 0.8659 | 3 | 1 | 18 | 24.92 |
CC1=CC2=NN=CON2S1 | CC1=CC2=NN=CON2S1 | true | CC1CC2CCCCC2C1 | C1=CC2=NN=CON2S1 | 155.182 | 40.199 | 1.141 | 5 | 0 | 15 | 37.19 |
CC1C2(C)CC(N2)S1(=O)=O | CC1C2(C)CC(N2)S1(=O)=O | true | CC1C2(C)CC(C2)C1(C)C | O=S1(=O)CC2CC1N2 | 161.226 | 38.3275 | -0.1186 | 3 | 1 | 21 | 46.17 |
OC1C2CC3=C(C=NS3)C12 | OC1C2Cc3sncc3C12 | false | CC1C2CC3CCCC3C12 | c1nsc2c1C1CC1C2 | 153.206 | 38.0558 | 0.7735 | 3 | 1 | 17 | 33.12 |
CNCCC1=CC(=O)SN1 | CNCCc1cc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 158.226 | 42.5704 | 0.1983 | 3 | 2 | 20 | 44.89 |
NC1=NC(=CS1)N1CCC1 | Nc1nc(N2CCC2)cs1 | false | CC1CCC(C2CCC2)C1 | c1nc(N2CCC2)cs1 | 155.226 | 43.3564 | 0.9354 | 4 | 1 | 19 | 42.15 |
CCC(=NO)C1=CSC=N1 | CCC(=NO)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 156.21 | 40.7285 | 1.7314 | 4 | 1 | 18 | 45.48 |
CCC(=C)N1C=C(Cl)C=N1 | C=C(CC)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 156.616 | 42.858 | 2.4172 | 2 | 0 | 19 | 17.82 |
CC(=O)C=CS(=O)(=O)CO | CC(=O)C=CS(=O)(=O)CO | true | CCC(C)(C)CCC(C)C | 164.182 | 35.8266 | -0.5463 | 4 | 1 | 18 | 71.44 | |
ClC1=CON2CC(=N)N=C12 | N=C1CN2OC=C(Cl)C2=N1 | false | CC1CC2CCC(C)C2C1 | N=C1CN2OC=CC2=N1 | 157.56 | 36.8887 | 0.70317 | 3 | 1 | 14 | 48.68 |
CN(C=N)C(=S)N(O)C=C | C=CN(O)C(=S)N(C)C=N | false | CCC(C)C(C)C(C)CC | 159.214 | 42.9672 | 0.64487 | 3 | 2 | 19 | 50.56 | |
N=C1CNC(=S)N1C1CC1 | N=C1CNC(=S)N1C1CC1 | true | CC1CCC(C)C1C1CC1 | N=C1CNC(=S)N1C1CC1 | 155.226 | 43.1884 | 0.31617 | 2 | 2 | 19 | 39.12 |
CCNC1=C(O)C(O)=CS1 | CCNc1scc(O)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 159.21 | 41.8123 | 1.5911 | 4 | 3 | 19 | 52.49 |
O=S1(=O)OCCC1CC#N | N#CCC1CCOS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)CCCO1 | 161.182 | 33.5068 | 0.01878 | 4 | 0 | 17 | 67.16 |
C=NN1C=CC(=O)S1(=O)=O | C=NN1C=CC(=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=C1C=CNS1(=O)=O | 160.154 | 34.4548 | -0.7123 | 4 | 0 | 14 | 66.81 |
ON=CC1=C(N=NS1)C#C | C#Cc1nnsc1C=NO | false | CCCC1CCCC1CC | c1csnn1 | 153.166 | 37.2245 | 0.3275 | 5 | 1 | 13 | 58.37 |
NN1CC(=O)N(C=C)C1=S | C=CN1C(=O)CN(N)C1=S | false | CCC1C(C)CC(C)C1C | O=C1CNC(=S)N1 | 157.198 | 40.5344 | -0.5673 | 3 | 1 | 17 | 49.57 |
C=CN1C=NC2=NSC=C12 | C=Cn1cnc2nscc21 | false | CCC1CCC2CCCC12 | c1nc2nscc2[nH]1 | 151.194 | 41.792 | 1.5933 | 4 | 0 | 15 | 30.71 |
CC1=C(Cl)C(CO)=C(N)S1 | Cc1sc(N)c(CO)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 177.656 | 44.4012 | 1.78442 | 3 | 2 | 18 | 46.25 |
CCS(=O)(=O)N(C)C=CC | CC=CN(C)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 163.242 | 42.0378 | 0.8015 | 2 | 0 | 23 | 37.38 | |
CC1=NC(=O)C2=C1C=CS2 | CC1=NC(=O)c2sccc21 | false | CC1CC(C)C2CCCC12 | O=C1N=Cc2ccsc21 | 151.19 | 40.8605 | 1.7109 | 2 | 0 | 15 | 29.43 |
OS(=O)(=O)C(=CC#C)C#N | C#CC=C(C#N)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 157.15 | 34.0776 | -0.08512 | 3 | 1 | 13 | 78.16 | |
CC1=C(O)C(CC=O)=CS1 | Cc1scc(CC=O)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.206 | 40.4888 | 1.50352 | 3 | 1 | 18 | 37.3 |
CCOC1=C(Cl)C=NN1N | CCOc1c(Cl)cnn1N | false | CCCC1C(C)CCC1C | c1cn[nH]c1 | 161.592 | 38.5564 | 0.649 | 4 | 1 | 18 | 53.07 |
NC1=C(SC=C1Cl)C1CC1 | Nc1c(Cl)csc1C1CC1 | false | CC1CCC(C2CC2)C1C | c1csc(C2CC2)c1 | 173.668 | 45.7164 | 2.8611 | 2 | 1 | 18 | 26.02 |
COS(=O)(=O)C1(C)CCC1 | COS(=O)(=O)C1(C)CCC1 | true | CCC(C)(C)C1(C)CCC1 | C1CCC1 | 164.226 | 38.1848 | 0.9052 | 3 | 0 | 22 | 43.37 |
CN1C=C(Cl)C=C1OC=C | C=COc1cc(Cl)cn1C | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 157.6 | 41.248 | 2.2008 | 2 | 0 | 18 | 14.16 |
CCC#CC1=COC=C1Cl | CCC#Cc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 154.596 | 40.887 | 2.6945 | 1 | 0 | 17 | 13.14 |
CN1C2C(CN)C2NC1=S | CN1C(=S)NC2C(CN)C21 | false | CCC1C2CC(C)C(C)C12 | S=C1NC2CC2N1 | 157.242 | 43.6171 | -0.868 | 2 | 2 | 21 | 41.29 |
CC1=CN2C(=O)NSC2=N1 | Cc1cn2c(=O)[nH]sc2n1 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]sc2nccn12 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
CC1=C2N3CC3CC2=NS1 | Cc1snc2c1N1CC1C2 | false | CC1CCC2CC3CC3C12 | c1snc2c1N1CC1C2 | 152.222 | 41.689 | 1.19622 | 3 | 0 | 18 | 15.9 |
CC1=CC(=NS1)C#CC#C | C#CC#Cc1cc(C)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 147.202 | 42.562 | 1.43622 | 2 | 0 | 15 | 12.89 |
CCN1NC(=S)NCC1=O | CCN1NC(=S)NCC1=O | true | CCC1CC(C)CCC1C | O=C1CNC(=S)NN1 | 159.214 | 41.1234 | -0.7724 | 2 | 2 | 19 | 44.37 |
NN1CC(CO)=CS1(=O)=O | NN1CC(CO)=CS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CCN1 | 164.186 | 34.982 | -1.6183 | 4 | 2 | 18 | 83.63 |
CNS(=O)(=O)CC(C)CN | CNS(=O)(=O)CC(C)CN | true | CCC(C)CC(C)(C)CC | 166.246 | 41.0649 | -0.8696 | 3 | 2 | 24 | 72.19 | |
CC=CNC(=S)N(C)C=N | CC=CNC(=S)N(C)C=N | true | CCCCC(C)C(C)CC | 157.242 | 47.0944 | 0.93337 | 2 | 2 | 21 | 39.12 | |
NC1=NC=NC(C=C)=C1Cl | C=Cc1ncnc(N)c1Cl | false | CCC1CCCC(C)C1C | c1cncnc1 | 155.588 | 41.5454 | 1.3552 | 3 | 1 | 16 | 51.8 |
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