smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(CCCO)NC(=O)N1CCC(Cc2cccc(F)c2)CC1 | {
"ESOL (logS)": -7.874032800000001,
"LogP": 2.950800000000002,
"Molecular Weight": 322.4240000000001,
"QED": 0.8458821829125099
} | C18H27FN2O2 | ['[4*]C(C)CCCO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C(C)CCCO', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1nnc(NCc2ccc3c(c2)OCO3)c2nc(C)n3nc(-c4ccccc4)cc3c12 | {
"ESOL (logS)": -7.544875000000002,
"LogP": 4.297140000000003,
"Molecular Weight": 424.4640000000001,
"QED": 0.4603177036329046
} | C24H20N6O2 | ['[14*]c1cc2c3c(C)nnc([14*])c3nc(C)n2n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2c3c(C)nnc([14*])c3nc(C)n2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[14*]c1cc2c3c(C)nnc([14*])c3nc(C)n2n1', '[16*]c1ccccc1', ['14', '16']]] |
NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCN(C(=O)Nc1ccccc1Cl)C2 | {
"ESOL (logS)": -8.093819800000002,
"LogP": 4.482000000000003,
"Molecular Weight": 472.9290000000002,
"QED": 0.5209243730504869
} | C22H18ClFN4O3S | ['[6*]C(N)=O', '[5*]N1CCc2c(sc([14*])c2[16*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[6*]C(N)=O', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['6',... |
CNC[C@@H](O)[C@H](c1ccccc1)N1CCc2ccccc21.Cl | {
"ESOL (logS)": -6.946132600000001,
"LogP": 2.7925000000000018,
"Molecular Weight": 318.848,
"QED": 0.889614523318039
} | C18H23ClN2O | ['[5*]NC', '[4*]C[C@@H](O)[C@@H]([4*])[8*]', '[16*]c1ccccc1', '[5*]N1CCc2ccccc21', 'Cl'] | [['[4*]C[C@@H](O)[C@@H]([4*])[8*]', '[5*]NC', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])[8*]', '[5*]N1CCc2ccccc21', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Nn1c(SCc2ccccc2F)nnc1-c1cccnc1 | {
"ESOL (logS)": -5.772109,
"LogP": 2.4853000000000005,
"Molecular Weight": 301.35,
"QED": 0.5920069976127924
} | C14H12FN5S | ['[14*]c1nnc([14*])n1N', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[16*]c1cccnc1', ['14', '16']]] |
CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N | {
"ESOL (logS)": -6.631037399999999,
"LogP": 1.7096799999999999,
"Molecular Weight": 269.34499999999997,
"QED": 0.7179979123818148
} | C13H23N3O3 | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[4*]CC#N'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC#N', '[5*]N[5*]', ['4', '5']]] |
CCc1nc2n(n1)CCCC2NC(=O)N1CCCC1CC(C)(C)C | {
"ESOL (logS)": -5.867504000000002,
"LogP": 3.2856000000000023,
"Molecular Weight": 333.48000000000013,
"QED": 0.9230365445272166
} | C18H31N5O | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[8*]CC(C)(C)C'] | [['[1*]C([1*])=O', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[8*]CC(C)(C)C', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']]] |
CC(=O)Nc1ccc2c(c1)oc(=O)c1ccccc12 | {
"ESOL (logS)": -3.7160914000000007,
"LogP": 2.904600000000001,
"Molecular Weight": 253.25699999999998,
"QED": 0.5355197933247828
} | C15H11NO3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)oc(=O)c1ccccc12'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)oc(=O)c1ccccc12', ['5', '16']]] |
O=C(/C=C/c1ccccc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1 | {
"ESOL (logS)": -8.494960000000003,
"LogP": 4.242700000000003,
"Molecular Weight": 431.9450000000003,
"QED": 0.6936833920218707
} | C21H22ClN3O3S | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1Cl', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]NC1=NCCCCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]NC1=NCCCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1Cl', ['7', '7']]] |
CCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)C)cc1 | {
"ESOL (logS)": -8.215095400000001,
"LogP": 3.7455000000000025,
"Molecular Weight": 275.392,
"QED": 0.7400453047932326
} | C17H25NO2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C=[7*]', '[7*]=C(C)c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C=[7*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[7*]=C(C)c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=C(C)c1ccc([16*])cc1', ['7', '7']]] |
C#CCNC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2ccccc12 | {
"ESOL (logS)": -6.975973800000001,
"LogP": 3.2958000000000016,
"Molecular Weight": 381.22900000000004,
"QED": 0.5571165081772194
} | C19H13BrN2O2 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccn12', '[6*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[6*]C([6*])=O', '[14*]c1cc([16*])c2ccccn12', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccn12', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
CC(Cc1ccc(O)cc1)NC(=O)NC(C)C(C)CO | {
"ESOL (logS)": -6.589040600000001,
"LogP": 1.6393,
"Molecular Weight": 280.36800000000005,
"QED": 0.6391801190776019
} | C15H24N2O3 | ['[4*]C(C)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C(C)CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C(C)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CCOC(CC)C(=O)Nc1nc2ccc(F)cn2n1 | {
"ESOL (logS)": -5.8167712,
"LogP": 1.6219999999999999,
"Molecular Weight": 266.276,
"QED": 0.892536785153568
} | C12H15FN4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])CC', '[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1', ['5', '14']]] |
CC(C)(C)CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 | {
"ESOL (logS)": -5.3048272,
"LogP": 2.0948,
"Molecular Weight": 342.4360000000001,
"QED": 0.8451220946381303
} | C16H23FN2O3S | ['[1*]C(=O)CC(C)(C)C', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccc(F)c1'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']]] |
CCOC(=O)C1(N(C)Cc2ccc(C(=O)N(C)C)[nH]2)CCCCC1 | {
"ESOL (logS)": -7.5507866,
"LogP": 2.4143,
"Molecular Weight": 335.44800000000015,
"QED": 0.8109543605699706
} | C18H29N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccc([14*])[nH]1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[15*]C1([15*])CCCCC1', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])[nH]1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCCC1... |
Cn1c(C(=O)c2ccc(Cl)cc2)cnc1SCCCCN1CCCCC1 | {
"ESOL (logS)": -10.797702600000004,
"LogP": 4.662700000000004,
"Molecular Weight": 391.96800000000036,
"QED": 0.3722809232008133
} | C20H26ClN3OS | ['[14*]c1cnc([14*])n1C', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[11*]S[11*]', '[4*]CCCC[4*]', '[5*]N1CCCCC1'] | [['[4*]CCCC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]CCCC[4*]', '[11*]S[11*]', ['4', '11']], ['[6*]C([6*])=O', '[14*]c1cnc([14*])n1C', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1cnc([14*])n1C', ['11', '14']]] |
CN(NC(=O)CCCl)C1=NCCCCN1 | {
"ESOL (logS)": -2.5669839999999997,
"LogP": 0.3176999999999997,
"Molecular Weight": 232.71499999999997,
"QED": 0.5326445371586354
} | C9H17ClN4O | ['CN(NC(=O)CCCl)C1=NCCCCN1'] | [] |
CNC(=O)[C@@H]1CCCN(C(C)=O)CC(C)CO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1 | {
"ESOL (logS)": -7.307665200000002,
"LogP": 1.0253000000000023,
"Molecular Weight": 490.6010000000002,
"QED": 0.3472145280422356
} | C25H38N4O6 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]([13*])NC(=O)[C@H]([15*])[C@@H]([13*])OCC(C)C1', '[1*]C(C)=O', '[6*]C(=O)NO', '[8*]CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCC[C@@H]([13*])NC(=O)[C@H]([15*])[C@@H]([13*])OCC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([13*])NC(=O)[C@H]([15*])[C@@H]([13*])OCC(C)C1', ['6', '13']], ['[6*]C(=O)NO', '[5*]N1CCC[C@@H]([13*])NC(=O)[C@H]([15*])[C@@H]([13*])OCC(C)C1', ['6', '... |
C#CCN1CCN(C(=O)NCCCN2CCOCC2)CC1 | {
"ESOL (logS)": -4.826806800000002,
"LogP": -0.3308999999999984,
"Molecular Weight": 294.39900000000006,
"QED": 0.5570923452974
} | C15H26N4O2 | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']]] |
CCCN(CC(=O)N(CC(N)=O)[C@@H](C)c1ccccc1)C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(CCC)C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(CCC)C(=O)CNCCCCN)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1 | {
"ESOL (logS)": -39.21876739999999,
"LogP": 3.420399999999999,
"Molecular Weight": 1182.5669999999989,
"QED": 0.05091569116977955
} | C63H99N13O9 | ['[4*]CCC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[4*][C@H]([8*])C', '[16*]c1ccccc1', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CCCCN', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CCCCN', '[1*]C(=O)C[4*]... | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[... |
c1ccn(-c2ncnc3sc4c(c23)CCCC4)c1 | {
"ESOL (logS)": -4.016449200000001,
"LogP": 3.360800000000002,
"Molecular Weight": 255.34599999999992,
"QED": 0.6672490346391017
} | C14H13N3S | ['[9*]n1cccc1', '[14*]c1ncnc2sc3c(c12)CCCC3'] | [['[9*]n1cccc1', '[14*]c1ncnc2sc3c(c12)CCCC3', ['9', '14']]] |
N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2c1-c1ccccc1Br | {
"ESOL (logS)": -8.713781000000003,
"LogP": 6.299680000000002,
"Molecular Weight": 518.2230000000002,
"QED": 0.3099580213065617
} | C21H11BrCl2N4OS | ['[14*]c1sc2nc(N)c(C#N)c([16*])c2c1N', '[6*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', '[16*]c1ccccc1Br'] | [['[6*]C([6*])=O', '[14*]c1sc2nc(N)c(C#N)c([16*])c2c1N', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']], ['[14*]c1sc2nc(N)c(C#N)c([16*])c2c1N', '[16*]c1ccccc1Br', ['16', '16']]] |
CCCCCCc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1 | {
"ESOL (logS)": -11.275893200000002,
"LogP": 5.623300000000004,
"Molecular Weight": 360.841,
"QED": 0.3767443200764852
} | C19H21ClN2O3 | ['[8*]CCCCCC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([N+](=O)[O-])ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([N+](=O)[O-])ccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CCCCCC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCc1ccccc1)N1CC(c2nc(-c3ccccn3)no2)C1 | {
"ESOL (logS)": -6.020853400000001,
"LogP": 2.4406000000000008,
"Molecular Weight": 335.3670000000001,
"QED": 0.7914948719812082
} | C18H17N5O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CC([15*])C1', '[14*]c1noc([14*])n1', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[14*]c1ccccn1', ['14', '14']], ['[14*]c1noc([14*])n1', '[5*]N1CC([15*])C1', ['14', '15']]] |
COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c(OC)cc1Cl | {
"ESOL (logS)": -8.311153000000004,
"LogP": 4.090000000000003,
"Molecular Weight": 417.8150000000003,
"QED": 0.7954172438306484
} | C18H19ClF3N3O3 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])c2c1CCCC2', '[8*]C(F)(F)F', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])c2c1CCCC2', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])c2c1... |
CCNC(=O)c1noc2c(Cl)c3c(nc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 | {
"ESOL (logS)": -3.810095400000001,
"LogP": 0.5166000000000004,
"Molecular Weight": 476.8770000000002,
"QED": 0.5254482537030403
} | C20H21ClN6O6 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc2c(Cl)c3c(nc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc2c(Cl)c3c(nc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31', ['6', '14']]] |
COc1ccc(Oc2coc3cc(OC(C)C(=O)O)ccc3c2=O)cc1 | {
"ESOL (logS)": -8.1981,
"LogP": 3.445800000000001,
"Molecular Weight": 356.33000000000004,
"QED": 0.7225538520279987
} | C19H16O7 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc2c(=O)c([16*])coc2c1', '[3*]O[3*]', '[4*]C(C)C(=O)O'] | [['[3*]O[3*]', '[4*]C(C)C(=O)O', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(=O)c([16*])coc2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(=O)c([16*])coc2c1', ['3', '16']]] |
Brc1ccc2ncnc(Nc3ccc(N4CCOCC4)cc3)c2c1 | {
"ESOL (logS)": -6.555318000000002,
"LogP": 3.972500000000002,
"Molecular Weight": 385.2650000000002,
"QED": 0.7395209430913299
} | C18H17BrN4O | ['[14*]c1ncnc2ccc(Br)cc12', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[5*]N[5*]', '[14*]c1ncnc2ccc(Br)cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC(C)(C)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)cc1.Cl | {
"ESOL (logS)": -8.2188684,
"LogP": 3.388500000000002,
"Molecular Weight": 354.8569999999999,
"QED": 0.8630739992738552
} | C17H24ClFN4O | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[7*]=C(F)C[8*]', '[7*]=CCN', 'Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[7*]=C(F)C[8*]', '[7*]=CCN', ['7', '7']], ['[7*]=C(F)C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(C)c(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)c1 | {
"ESOL (logS)": -4.867419800000001,
"LogP": 2.6641200000000014,
"Molecular Weight": 333.3910000000001,
"QED": 0.848560995989551
} | C20H19N3O2 | ['[16*]c1cc(C)ccc1C', '[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', '[16*]c1ccccc1C#N'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']], ['[5*]N1CCN([10*])C(=O)C1', '[16*]c1ccccc1C#N', ['10', '16']]] |
CCOc1cc(C(=O)N(CC)Cc2cccc(F)c2)ccc1OC | {
"ESOL (logS)": -9.330638400000002,
"LogP": 3.8953000000000033,
"Molecular Weight": 331.38700000000006,
"QED": 0.7723504414350272
} | C19H22FNO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc... |
COc1ccc2c(c1)C(=S)N(C)CC(CCN(C)C)O2 | {
"ESOL (logS)": -5.63098,
"LogP": 2.0152,
"Molecular Weight": 294.42,
"QED": 0.7912636150764061
} | C15H22N2O2S | ['[3*]OC', '[13*]C1CN(C)C(=S)c2cc([16*])ccc2O1', '[4*]CC[8*]', '[5*]N(C)C'] | [['[3*]OC', '[13*]C1CN(C)C(=S)c2cc([16*])ccc2O1', ['3', '16']], ['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[13*]C1CN(C)C(=S)c2cc([16*])ccc2O1', ['8', '13']]] |
Cc1csc(CNc2ccc(-c3nnnn3C3CC3)cc2)n1 | {
"ESOL (logS)": -6.871665000000002,
"LogP": 3.0520200000000006,
"Molecular Weight": 312.4020000000001,
"QED": 0.7839475472127173
} | C15H16N6S | ['[14*]c1nc(C)cs1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCCCCCCCCC/C=C/C(=O)N1CCCCC1 | {
"ESOL (logS)": -13.183549000000005,
"LogP": 5.476000000000005,
"Molecular Weight": 293.49500000000006,
"QED": 0.36489004524928864
} | C19H35NO | ['[7*]=CCCCCCCCCCCC', '[1*]C(=O)C=[7*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCCCC1', ['1', '5']], ['[7*]=CCCCCCCCCCCC', '[1*]C(=O)C=[7*]', ['7', '7']]] |
O=C(NCCCCCCCCn1ccnc1)c1cc2cc(Cl)ccc2[nH]1 | {
"ESOL (logS)": -12.238672000000003,
"LogP": 4.788400000000004,
"Molecular Weight": 372.90000000000003,
"QED": 0.5024655422630887
} | C20H25ClN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCCCCC[8*]', '[9*]n1ccnc1', '[14*]c1cc2cc(Cl)ccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc(Cl)ccc2[nH]1', ['6', '14']], ['[4*]CCCCCCCC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3NC(N)=O | {
"ESOL (logS)": -6.825910800000001,
"LogP": 2.5499,
"Molecular Weight": 345.39900000000006,
"QED": 0.6658342347754326
} | C18H23N3O4 | ['[8*]CC', '[5*]NC1COC(CC)(CC(=O)O)c2[nH]c3c([16*])cccc3c21', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[5*]NC1COC(CC)(CC(=O)O)c2[nH]c3c([16*])cccc3c21', ['1', '5']], ['[8*]CC', '[5*]NC1COC(CC)(CC(=O)O)c2[nH]c3c([16*])cccc3c21', ['8', '16']]] |
CCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc([N+](=O)[O-])o1 | {
"ESOL (logS)": -7.601531,
"LogP": 1.8953999999999998,
"Molecular Weight": 298.295,
"QED": 0.467141134461001
} | C13H18N2O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([N+](=O)[O-])o1'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([N+](=O)[O-])o1', ['6', '14']]] |
C/C=C1/[C@@H](n2cc(CCCC#N)nn2)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | {
"ESOL (logS)": -8.776949800000006,
"LogP": 5.753580000000007,
"Molecular Weight": 432.6120000000003,
"QED": 0.4482499735178498
} | C27H36N4O | ['[7*]=CC', '[7*]=C1[C@@H]([15*])C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C', '[9*]n1cc([14*])nn1', '[8*]CCCC#N'] | [['[7*]=CC', '[7*]=C1[C@@H]([15*])C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C', ['7', '7']], ['[8*]CCCC#N', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[7*]=C1[C@@H]([15*])C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C', ['9', '15']]] |
CCCC(=O)OC1CC(n2cc(F)c(=O)[nH]c2=O)OC1CO | {
"ESOL (logS)": -4.6974290000000005,
"LogP": -0.3326000000000001,
"Molecular Weight": 316.285,
"QED": 0.7195674136139447
} | C13H17FN2O6 | ['[1*]C(=O)CCC', '[3*]O[3*]', '[13*]C1CC([15*])C([13*])O1', '[9*]n1cc(F)c(=O)[nH]c1=O', '[8*]CO'] | [['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*]C1CC([15*])C([13*])O1', ['3', '15']], ['[8*]CO', '[13*]C1CC([15*])C([13*])O1', ['8', '13']], ['[9*]n1cc(F)c(=O)[nH]c1=O', '[13*]C1CC([15*])C([13*])O1', ['9', '13']]] |
CN(Cc1ccc(Cl)cc1)C(=O)Nc1cnn(CC(F)F)c1 | {
"ESOL (logS)": -7.497515000000002,
"LogP": 3.4655000000000022,
"Molecular Weight": 328.75000000000006,
"QED": 0.9133829772273926
} | C14H15ClF2N4O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(F)F'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(F)F', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(CCC1CCCC1)N1CCN(C(=O)NCC(F)(F)F)CC1 | {
"ESOL (logS)": -6.176221000000001,
"LogP": 2.3729000000000005,
"Molecular Weight": 335.37000000000006,
"QED": 0.8574953009301522
} | C15H24F3N3O2 | ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CCc1nc2ccccc2n1CC(=O)Nc1cnc2c(c1)c(C)nn2C | {
"ESOL (logS)": -6.279479600000001,
"LogP": 2.8275200000000007,
"Molecular Weight": 348.4100000000001,
"QED": 0.615078250089339
} | C19H20N6O | ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cnc2c(c1)c(C)nn2C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnc2c(c1)c(C)nn2C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
CNC(=O)C1CCCN(c2ccc(=O)n(-c3ccc(OC)cc3)n2)C1 | {
"ESOL (logS)": -5.2190788,
"LogP": 1.2034999999999993,
"Molecular Weight": 342.3990000000001,
"QED": 0.9035720996596149
} | C18H22N4O3 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCC([15*])C1', '[9*]n1nc([14*])ccc1=O', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)Oc1ccc2nnc(CCC(=O)N3CCOCC3)n2n1 | {
"ESOL (logS)": -5.50089,
"LogP": 0.7028999999999999,
"Molecular Weight": 319.365,
"QED": 0.8068377676135204
} | C15H21N5O3 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1ccc2nnc([14*])n2n1', '[1*]C(=O)CC[8*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc2nnc([14*])n2n1', ['3', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1ccc2nnc([14*])n2n1', ['8', '14']]] |
CN(C)C(=O)c1ccc2c(c1)N(C)C(CC(=O)NC(C)(C)CO)CO2 | {
"ESOL (logS)": -5.7880362000000005,
"LogP": 0.8628000000000005,
"Molecular Weight": 349.43100000000015,
"QED": 0.8240392178537685
} | C18H27N3O4 | ['[5*]N(C)C', '[1*]C([6*])=O', '[13*]C1COc2ccc([16*])cc2N1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)(C)CO'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1COc2ccc([16*])cc2N1C', ['6', '16']], ['[1*]C(=O)C[8*]', '[13*]C1COc2ccc([16*])cc2N1C', ['8', '13']]] |
C#CCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cccc(OC)c21 | {
"ESOL (logS)": -6.3741286000000015,
"LogP": 3.800600000000002,
"Molecular Weight": 362.8630000000001,
"QED": 0.6649986415059748
} | C16H11ClN2O2S2 | ['[8*]CC#C', '[6*]C(=O)/N=c1\\sc2cccc([16*])c2n1[9*]', '[14*]c1ccc(Cl)s1', '[3*]OC'] | [['[3*]OC', '[6*]C(=O)/N=c1\\sc2cccc([16*])c2n1[9*]', ['3', '16']], ['[6*]C(=O)/N=c1\\sc2cccc([16*])c2n1[9*]', '[14*]c1ccc(Cl)s1', ['6', '14']], ['[8*]CC#C', '[6*]C(=O)/N=c1\\sc2cccc([16*])c2n1[9*]', ['8', '9']]] |
NC(=O)c1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.120481000000002,
"LogP": 3.2474000000000016,
"Molecular Weight": 300.745,
"QED": 0.6574414518753465
} | C16H13ClN2O2 | ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', '[5*]N/C=C/C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[5*]N/C=C/C([6*])=O', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[5*]N/C=C/C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
CC1C(=O)CC[C@@]2(C)C(=O)CCCC12O | {
"ESOL (logS)": -1.8094465999999998,
"LogP": 1.4758,
"Molecular Weight": 210.27299999999997,
"QED": 0.6584805870115321
} | C12H18O3 | ['CC1C(=O)CC[C@@]2(C)C(=O)CCCC12O'] | [] |
CC(C)C[C@H](NC(=O)CCc1cccc2ccccc12)B(O)O | {
"ESOL (logS)": -8.0245162,
"LogP": 2.3153000000000015,
"Molecular Weight": 313.206,
"QED": 0.6871494827542874
} | C18H24BNO3 | ['[4*][C@@H](CC(C)C)B(O)O', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC(C)C)B(O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
Cc1ccc(-n2nc(C(=O)NC(C)(C)C(N)=O)c3c2CCC3)cc1 | {
"ESOL (logS)": -5.4754456000000005,
"LogP": 1.6631199999999997,
"Molecular Weight": 326.40000000000015,
"QED": 0.8951656117090208
} | C18H22N4O2 | ['[16*]c1ccc(C)cc1', '[9*]n1nc([14*])c2c1CCC2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1CCC2', ['6', '14']], ['[9*]n1nc([14*])c2c1CCC2', '[16*]c1ccc(C)cc1', ['9', '16']]] |
Cc1cc(C)c(Oc2cc(NC3CCN(Cc4ccccc4C)CC3)nc3ncnn23)c(C)c1 | {
"ESOL (logS)": -9.875754200000003,
"LogP": 5.226780000000004,
"Molecular Weight": 456.5940000000002,
"QED": 0.42868573491095435
} | C27H32N6O | ['[16*]c1c(C)cc(C)cc1C', '[3*]O[3*]', '[14*]c1cc([14*])n2ncnc2n1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1C'] | [['[3*]O[3*]', '[14*]c1cc([14*])n2ncnc2n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1c(C)cc(C)cc1C', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n2ncnc2n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
COc1ccc(NC(=O)C(C)OC(=O)c2ccccc2O)cc1 | {
"ESOL (logS)": -6.6614390000000006,
"LogP": 2.5848000000000004,
"Molecular Weight": 315.32500000000005,
"QED": 0.8284484176440441
} | C17H17NO5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']]] |
CCc1nnc2n1CC(NC(=O)c1c(C)nn3cccnc13)CC2 | {
"ESOL (logS)": -4.1392758,
"LogP": 0.9364199999999991,
"Molecular Weight": 325.3760000000001,
"QED": 0.7737255331404459
} | C16H19N7O | ['[8*]CC', '[14*]c1nnc2n1CC([15*])CC2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)nn2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc2n1CC([15*])CC2', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1c(C)nn2cccnc12', ['6', '16']], ['[8*]CC', '[14*]c1nnc2n1CC([15*])CC2', ['8', '14']]] |
COc1cccc(C2NC(=O)c3cccnc3N2)c1 | {
"ESOL (logS)": -3.7316264,
"LogP": 1.9442999999999997,
"Molecular Weight": 255.27700000000002,
"QED": 0.8605075824305992
} | C14H13N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[13*]C1NC(=O)c2cccnc2N1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[13*]C1NC(=O)c2cccnc2N1', '[16*]c1cccc([16*])c1', ['13', '16']]] |
O=C1CN2CSC[C@H]2C(=O)N1Cc1ccccc1 | {
"ESOL (logS)": -3.2685598000000002,
"LogP": 0.9302999999999999,
"Molecular Weight": 262.334,
"QED": 0.7435276044090745
} | C13H14N2O2S | ['[10*]N1C(=O)CN2CSC[C@H]2C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1C(=O)CN2CSC[C@H]2C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)c1nnc(CCC(=O)N2CCCC(C)c3ccccc32)o1 | {
"ESOL (logS)": -7.121396600000002,
"LogP": 4.056100000000003,
"Molecular Weight": 327.428,
"QED": 0.8495659692831606
} | C19H25N3O2 | ['[8*]C(C)C', '[14*]c1nnc([14*])o1', '[1*]C(=O)CC[8*]', '[5*]N1CCCC(C)c2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC(C)c2ccccc21', ['1', '5']], ['[8*]C(C)C', '[14*]c1nnc([14*])o1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']]] |
CC(NCCNS(=O)(=O)c1cccc(Cl)c1)C1CCOCC1 | {
"ESOL (logS)": -8.049146,
"LogP": 2.0229999999999997,
"Molecular Weight": 346.8800000000002,
"QED": 0.7411829980705578
} | C15H23ClN2O3S | ['[4*]C([8*])C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Cl)c1', '[15*]C1CCOCC1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Cl)c1', ['5', '12']], ['[4*]C([8*])C', '[15*]C1CCOCC1', ['8', '15']]] |
COc1ccc(C)cc1CCNC(=O)C(C)NC(C)=O | {
"ESOL (logS)": -6.423541999999999,
"LogP": 1.1869199999999998,
"Molecular Weight": 278.35200000000003,
"QED": 0.8210282573040286
} | C15H22N2O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
CCC(C)C(=O)NCc1nc(-c2ccc(OC)cc2)cs1 | {
"ESOL (logS)": -8.030403,
"LogP": 3.4810000000000016,
"Molecular Weight": 304.41499999999996,
"QED": 0.8886137509968154
} | C16H20N2O2S | ['[1*]C(=O)C(C)CC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C(C)CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc(C)n2nc(SC(C)C(=O)NC3CCCCC3C)nc2n1 | {
"ESOL (logS)": -6.329908800000002,
"LogP": 2.916640000000001,
"Molecular Weight": 347.4880000000001,
"QED": 0.8611119901141491
} | C17H25N5OS | ['[14*]c1nc2nc(C)cc(C)n2n1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1CCCCC1C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']], ['[11*]S[11*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['11', '14']]] |
CC(C)CN(CC(N)=O)S(=O)(=O)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -6.291592,
"LogP": 0.5898,
"Molecular Weight": 328.3900000000001,
"QED": 0.8237839962776718
} | C14H20N2O5S | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2'] | [['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', ['5', '12']]] |
Cc1cc(C(=O)N(C)Cc2cccc(Cl)c2)c2c(=O)[nH]n(C)c2n1 | {
"ESOL (logS)": -5.4400129999999995,
"LogP": 2.4956199999999997,
"Molecular Weight": 344.8020000000001,
"QED": 0.7931516997381532
} | C17H17ClN4O2 | ['[16*]c1cc(C)nc2c1c(=O)[nH]n2C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2c1c(=O)[nH]n2C', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCN(Cc1cnn(C)c1)C(=O)Nc1cccc(OC)c1 | {
"ESOL (logS)": -6.5618772000000005,
"LogP": 2.4827000000000004,
"Molecular Weight": 288.35100000000006,
"QED": 0.9191959816607548
} | C15H20N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cnn(C)c1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['... |
COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C3=N1 | {
"ESOL (logS)": -10.324196800000001,
"LogP": 3.2700200000000015,
"Molecular Weight": 629.6910000000001,
"QED": 0.2854256700591743
} | C33H31N3O8S | ['[3*]OC', '[1*]C(=O)C1=C(C([1*])=O)[C@@H]2N([5*])c3ccccc3[C@@]23C[C@@H]([13*])N([5*])C3=N1', '[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[3*]OC', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C(=O)C1=C(C([1*])=O)[C@@H]2N([5*])c3ccccc3[C@@]23C[C@@H]([13*])N([5*])C3=N1', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(C([1*])=O)[C@@H]2N([5*])c3ccccc3[C@@]23C[C@@H]([13*])N([5*])C3=N1', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[1*]C(=O)C1=C(C([1*])=O)[C@@H]2N([5*])c3ccccc3[C@... |
O=C(Cn1c(C2CC2)nc2cc(Cl)c(Cl)cc21)N/N=C/c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.989879000000002,
"LogP": 5.024200000000003,
"Molecular Weight": 421.71500000000003,
"QED": 0.4640999162680873
} | C19H15Cl3N4O | ['[8*]CC(=O)N/N=C/c1ccc(Cl)cc1', '[9*]n1c([14*])nc2cc(Cl)c(Cl)cc21', '[15*]C1CC1'] | [['[8*]CC(=O)N/N=C/c1ccc(Cl)cc1', '[9*]n1c([14*])nc2cc(Cl)c(Cl)cc21', ['8', '9']], ['[9*]n1c([14*])nc2cc(Cl)c(Cl)cc21', '[15*]C1CC1', ['14', '15']]] |
CC(C)N(C(=O)C(C)(C(F)(F)F)C(F)(F)F)C(C)C | {
"ESOL (logS)": -6.182657200000001,
"LogP": 3.7627000000000033,
"Molecular Weight": 293.251,
"QED": 0.7254633051606779
} | C11H17F6NO | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C(C)(C(F)(F)F)C(F)(F)F', '[4*]C(C)C'] | [['[1*]C(=O)C(C)(C(F)(F)F)C(F)(F)F', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']]] |
CCc1c(C)nc(O)c(N(C)C)c1C(=O)c1cccc(/C=C/c2ccccc2)c1 | {
"ESOL (logS)": -9.575283600000002,
"LogP": 5.1254200000000045,
"Molecular Weight": 386.49500000000006,
"QED": 0.47154083497936233
} | C25H26N2O2 | ['[8*]CC', '[16*]c1c(C)nc(O)c([16*])c1[16*]', '[5*]N(C)C', '[6*]C([6*])=O', '[7*]=Cc1cccc([16*])c1', '[7*]=Cc1ccccc1'] | [['[5*]N(C)C', '[16*]c1c(C)nc(O)c([16*])c1[16*]', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1c(C)nc(O)c([16*])c1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[7*]=Cc1cccc([16*])c1', ['6', '16']], ['[7*]=Cc1cccc([16*])c1', '[7*]=Cc1ccccc1', ['7', '7']], ['[8*]CC', '[16*]c1c(C)nc(O)c([16*])c1[16*]', ['8', '16']]] |
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/C=N\OCCN)CC[C@]12O | {
"ESOL (logS)": -6.830733600000002,
"LogP": 3.3924000000000016,
"Molecular Weight": 390.5680000000002,
"QED": 0.38996255637702926
} | C23H38N2O3 | ['[7*]=C1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C', '[3*]O/N=C\\C=[7*]', '[4*]CCN'] | [['[3*]O/N=C\\C=[7*]', '[4*]CCN', ['3', '4']], ['[7*]=C1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C', '[3*]O/N=C\\C=[7*]', ['7', '7']]] |
O=C(c1ccc2c(c1)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1 | {
"ESOL (logS)": -8.061515000000004,
"LogP": 5.277400000000004,
"Molecular Weight": 474.31500000000034,
"QED": 0.5187607713261057
} | C24H18Cl2FNO4 | ['[1*]C([6*])=O', '[13*]C1([13*])Oc2ccc([16*])cc2O1', '[16*]c1ccc(F)cc1', '[16*]c1ccc(Cl)cc1Cl', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1([13*])Oc2ccc([16*])cc2O1', ['6', '16']], ['[13*]C1([13*])Oc2ccc([16*])cc2O1', '[16*]c1ccc(F)cc1', ['13', '16']], ['[13*]C1([13*])Oc2ccc([16*])cc2O1', '[16*]c1ccc(Cl)cc1Cl', ['13', '16']]] |
O=C(O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2c(=O)cc[nH]c2cc1F | {
"ESOL (logS)": -8.197661600000002,
"LogP": 4.609000000000002,
"Molecular Weight": 487.4180000000002,
"QED": 0.3354137183609494
} | C26H15F2N3O5 | ['[6*]C(=O)O', '[9*]n1c([14*])c([16*])c2c3occc3c(F)cc21', '[16*]c1ccc[nH]c1=O', '[8*]C[8*]', '[16*]c1cc2c(=O)cc[nH]c2cc1F'] | [['[6*]C(=O)O', '[9*]n1c([14*])c([16*])c2c3occc3c(F)cc21', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])c([16*])c2c3occc3c(F)cc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc2c(=O)cc[nH]c2cc1F', ['8', '16']], ['[9*]n1c([14*])c([16*])c2c3occc3c(F)cc21', '[16*]c1ccc[nH]c1=O', ['16', '16']]] |
CC(C)C/C([O-])=N/S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -6.5804186,
"LogP": 1.2295,
"Molecular Weight": 299.32800000000003,
"QED": 0.33909887083439566
} | C12H15N2O5S- | ['[8*]CS(=O)(=O)/N=C(\\[O-])CC(C)C', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[8*]CS(=O)(=O)/N=C(\\[O-])CC(C)C', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']]] |
CCc1ccc(-c2csc(NC(=O)c3nccnc3N)n2)s1 | {
"ESOL (logS)": -6.1876962,
"LogP": 3.0585000000000004,
"Molecular Weight": 331.42600000000004,
"QED": 0.7660669310531987
} | C14H13N5OS2 | ['[8*]CC', '[14*]c1ccc([14*])s1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccnc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nccnc1N', ['6', '14']], ['[8*]CC', '[14*]c1ccc([14*])s1', ['8', '14']], ['[14*]c1ccc([14*])s1', '[14*]c1csc([14*])n1', ['14', '14']]] |
N#CC1(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)CCCC1 | {
"ESOL (logS)": -5.547936800000001,
"LogP": 1.5353799999999997,
"Molecular Weight": 340.42700000000025,
"QED": 0.9018354997118311
} | C19H24N4O2 | ['[15*]C1(C#N)CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1(C#N)CCCC1', ['6', '15']]] |
Cc1ccc(-c2nnc(CSc3nc(C)nc4sc(C)c(C)c34)o2)cc1 | {
"ESOL (logS)": -8.027973200000005,
"LogP": 5.267280000000004,
"Molecular Weight": 382.5140000000002,
"QED": 0.3539079639706171
} | C19H18N4OS2 | ['[16*]c1ccc(C)cc1', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nc(C)nc2sc(C)c(C)c12'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc(C)nc2sc(C)c(C)c12', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CN[C@@H](CSSC[C@H](NC)C(=O)NCCO)C(=O)NCCO | {
"ESOL (logS)": -9.323191600000003,
"LogP": -2.2391999999999954,
"Molecular Weight": 354.4980000000001,
"QED": 0.16214753796115586
} | C12H26N4O4S2 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C[4*]', '[11*]SS[11*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]NC', '[5*]N[5*]', '[4*]CCO', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]NC', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]NC', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*... |
COc1cc(-n2c(=O)c3ccccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc(OC)c1OC | {
"ESOL (logS)": -8.0438728,
"LogP": 2.2344,
"Molecular Weight": 486.48400000000026,
"QED": 0.36239363096519484
} | C26H22N4O6 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', '[8*]C[8*]', '[14*]c1cc(=O)n2ccccc2n1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1cc(=O)n2ccccc2n1', ['8', '14']], ['[9*]n1c(=O)c... |
CCCN(CCC)C(=O)C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C | {
"ESOL (logS)": -29.76918399999999,
"LogP": 0.24929999999999097,
"Molecular Weight": 1129.3749999999993,
"QED": 0.022100344101818683
} | C56H84N14O11 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C(=O)C[C@H](N)C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '... | [['[1*]C(=O)C[C@H](N)C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[C@H](N)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*... |
C/[NH+]=C(\Nc1ccc(C(=O)OC)s1)c1ccccc1 | {
"ESOL (logS)": -4.132582599999999,
"LogP": 1.1037999999999994,
"Molecular Weight": 275.353,
"QED": 0.500988564739551
} | C14H15N2O2S+ | ['[5*]N/C(=[NH+]\\C)c1ccccc1', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N/C(=[NH+]\\C)c1ccccc1', '[14*]c1ccc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']]] |
CN1C(=O)CCC12CCC(NC(=O)Cc1ccccc1)CC2 | {
"ESOL (logS)": -5.1601994,
"LogP": 2.2788999999999993,
"Molecular Weight": 300.4020000000001,
"QED": 0.9307844870392582
} | C18H24N2O2 | ['[15*]C1CCC2(CCC(=O)N2C)CC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC2(CCC(=O)N2C)CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(C)/C=C/C(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(C)c1=O | {
"ESOL (logS)": -4.944368600000001,
"LogP": 0.8426,
"Molecular Weight": 334.7630000000001,
"QED": 0.6114977520371805
} | C15H15ClN4O3 | ['[6*]C(=O)/C=C/N(C)C', '[9*]n1nc([14*])c(=O)n(C)c1=O', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)/C=C/N(C)C', '[9*]n1nc([14*])c(=O)n(C)c1=O', ['6', '14']], ['[9*]n1nc([14*])c(=O)n(C)c1=O', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
COCCN(C(=O)COC(=O)CCc1ccccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | {
"ESOL (logS)": -11.9979844,
"LogP": 1.3310999999999997,
"Molecular Weight": 510.5470000000003,
"QED": 0.3471714818646049
} | C26H30N4O7 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1[16*]', '[3*]OC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c(N)c([16*])c(=O)[... |
COc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1 | {
"ESOL (logS)": -7.340294,
"LogP": 2.4811000000000005,
"Molecular Weight": 305.35499999999996,
"QED": 0.8327810688321557
} | C15H15NO4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
c1ccc(CCNc2nc(-c3cccc(-c4ccc5cc[nH]c5c4)c3)cc(N3CCOCC3)n2)nc1 | {
"ESOL (logS)": -10.709023800000004,
"LogP": 5.178100000000005,
"Molecular Weight": 476.5840000000003,
"QED": 0.3370919637784085
} | C29H28N6O | ['[14*]c1ccccn1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1cccc([16*])c1', '[16*]c1ccc2cc[nH]c2c1', '[5*]N1CCOCC1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccc2cc[... |
CN1CCN(C)C2(CCN(C(=O)C(C)(C)O)CC2)C1 | {
"ESOL (logS)": -1.9175028,
"LogP": -0.004299999999999082,
"Molecular Weight": 269.38899999999995,
"QED": 0.7275547839956152
} | C14H27N3O2 | ['[5*]N1CCC2(CC1)CN(C)CCN2C', '[1*]C(=O)C(C)(C)O'] | [['[1*]C(=O)C(C)(C)O', '[5*]N1CCC2(CC1)CN(C)CCN2C', ['1', '5']]] |
CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)ccc(OC(C)C(=O)O)c1F)C(C)C | {
"ESOL (logS)": -19.3482568,
"LogP": 4.819600000000002,
"Molecular Weight": 744.8240000000003,
"QED": 0.16518597976281352
} | C36H52F4N4O8 | ['[4*]CC(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1C[C@H](C2CCCCC2)C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(F)F', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(F)c([16*])c1F', '[3*]O[3*]', '[4*]C(C)C(=O)O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1C[C@H](C2CCCCC2)C[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(F)F', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]... |
COc1c(Cl)cc(Cl)cc1C(O)C(N)=O | {
"ESOL (logS)": -4.2385432,
"LogP": 1.5206999999999997,
"Molecular Weight": 250.081,
"QED": 0.8536414548131013
} | C9H9Cl2NO3 | ['[3*]OC', '[16*]c1cc(Cl)cc(Cl)c1[16*]', '[8*]C(O)C(N)=O'] | [['[3*]OC', '[16*]c1cc(Cl)cc(Cl)c1[16*]', ['3', '16']], ['[8*]C(O)C(N)=O', '[16*]c1cc(Cl)cc(Cl)c1[16*]', ['8', '16']]] |
COCC1C(=O)NCC12CCN(C(=O)c1ccc(C)o1)CC2 | {
"ESOL (logS)": -4.387221,
"LogP": 1.2028200000000002,
"Molecular Weight": 306.3620000000001,
"QED": 0.9107058847387088
} | C16H22N2O4 | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC2(CC1)CNC(=O)C2[15*]', '[1*]C([6*])=O', '[14*]c1ccc(C)o1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CNC(=O)C2[15*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc(C)o1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)CNC(=O)C2[15*]', ['8', '15']]] |
CC(C)CNC(=O)c1ncc(-c2ccncc2)s1 | {
"ESOL (logS)": -5.722637000000001,
"LogP": 2.5909000000000004,
"Molecular Weight": 261.35,
"QED": 0.9200032119543251
} | C13H15N3OS | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1ccncc1', ['14', '16']]] |
C[C@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CCCN1CC[C@H](O)C1 | {
"ESOL (logS)": -14.092597000000005,
"LogP": 5.9071800000000065,
"Molecular Weight": 579.5280000000001,
"QED": 0.3116035219977371
} | C31H32Cl2N4O3 | ['[4*][C@@H]([8*])C', '[16*]c1ccc([16*])cc1', '[16*]c1cccc(C#N)c1', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', '[1*]C(=O)CCC[4*]', '[5*]N1CC[C@H](O)C1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N1CC[C@H](O)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']], ['[4*][... |
NC(CCSCc1cccc(F)c1)C(=O)O | {
"ESOL (logS)": -6.630845599999999,
"LogP": 1.8609,
"Molecular Weight": 243.303,
"QED": 0.7485269254695013
} | C11H14FNO2S | ['[4*]CCC(N)C(=O)O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[4*]CCC(N)C(=O)O', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
COc1ccnc(N2CCCNCC2)n1 | {
"ESOL (logS)": -2.3947299999999996,
"LogP": 0.28489999999999976,
"Molecular Weight": 208.265,
"QED": 0.756484266595295
} | C10H16N4O | ['[3*]OC', '[14*]c1ccnc([14*])n1', '[5*]N1CCCNCC1'] | [['[3*]OC', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[5*]N1CCCNCC1', '[14*]c1ccnc([14*])n1', ['5', '14']]] |
COc1cc(Cl)ccc1C(=O)N1CCN(CC(C)(C)O)CC1 | {
"ESOL (logS)": -5.6790078,
"LogP": 1.8773,
"Molecular Weight": 326.82400000000007,
"QED": 0.9175987166829793
} | C16H23ClN2O3 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC(C)(C)O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CC(C)(C)O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
CCCNC(=O)c1cc2sccc2n1C(C)C | {
"ESOL (logS)": -6.245080400000001,
"LogP": 3.4235000000000015,
"Molecular Weight": 250.367,
"QED": 0.8859897629453153
} | C13H18N2OS | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c([14*])cc2sccc21', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2sccc21', ['6', '14']], ['[8*]C(C)C', '[9*]n1c([14*])cc2sccc21', ['8', '9']]] |
O=S(=O)(c1cccc(Cl)c1Cl)N1CCN(C2CC2)CC1 | {
"ESOL (logS)": -5.491710200000001,
"LogP": 2.4621000000000004,
"Molecular Weight": 335.25600000000014,
"QED": 0.8520198887466757
} | C13H16Cl2N2O2S | ['[12*]S(=O)(=O)c1cccc(Cl)c1Cl', '[5*]N1CCN([5*])CC1', '[15*]C1CC1'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccc(Cl)c1Cl', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[15*]C1CC1', ['5', '15']]] |
CCc1ccccc1CNC(=O)Nc1cnn(C)c1 | {
"ESOL (logS)": -5.523261,
"LogP": 2.3042,
"Molecular Weight": 258.325,
"QED": 0.883707838648792
} | C14H18N4O | ['[8*]CC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
C#CCOC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -6.435256600000001,
"LogP": 3.325800000000002,
"Molecular Weight": 280.32300000000004,
"QED": 0.6273861039381563
} | C18H16O3 | ['[4*]CC#C', '[3*]OC1=C(CC=[7*])C(=O)c2ccccc2C1=O', '[7*]=C(C)C'] | [['[3*]OC1=C(CC=[7*])C(=O)c2ccccc2C1=O', '[4*]CC#C', ['3', '4']], ['[3*]OC1=C(CC=[7*])C(=O)c2ccccc2C1=O', '[7*]=C(C)C', ['7', '7']]] |
CCC(CC)NS(=O)(=O)c1cccc(C(=O)N2CCCC2)c1 | {
"ESOL (logS)": -7.532950200000001,
"LogP": 2.389500000000001,
"Molecular Weight": 324.44600000000014,
"QED": 0.8735114419662975
} | C16H24N2O3S | ['[4*]C(CC)CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
CC(CC1CCCC1)C(=O)NC(C)C(=O)NC(C)(C)C | {
"ESOL (logS)": -6.6790396,
"LogP": 2.6222000000000003,
"Molecular Weight": 282.42800000000005,
"QED": 0.8141111499538073
} | C16H30N2O2 | ['[1*]C(=O)C(C)C[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(C)C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
Cc1ccc(NS(=O)(=O)c2cn[nH]c2)cc1C | {
"ESOL (logS)": -4.4393524,
"LogP": 1.8273399999999997,
"Molecular Weight": 251.31100000000004,
"QED": 0.8734524949737177
} | C11H13N3O2S | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cn[nH]c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cn[nH]c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']]] |
O=S(=O)(CCc1ccccc1)N1CCOCC1 | {
"ESOL (logS)": -4.7464948,
"LogP": 0.8911000000000002,
"Molecular Weight": 255.33899999999997,
"QED": 0.8025157978485586
} | C12H17NO3S | ['[8*]CCS([12*])(=O)=O', '[16*]c1ccccc1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[8*]CCS([12*])(=O)=O', ['5', '12']], ['[8*]CCS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.