smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=S(=O)(CCCN1CCc2c(ncn2C2CC2)C1)c1ccccc1 | {
"ESOL (logS)": -7.629164599999999,
"LogP": 2.4401,
"Molecular Weight": 345.4680000000001,
"QED": 0.8068516397127108
} | C18H23N3O2S | ['[4*]CCCS(=O)(=O)c1ccccc1', '[5*]N1CCc2c(ncn2[9*])C1', '[15*]C1CC1'] | [['[4*]CCCS(=O)(=O)c1ccccc1', '[5*]N1CCc2c(ncn2[9*])C1', ['4', '5']], ['[5*]N1CCc2c(ncn2[9*])C1', '[15*]C1CC1', ['9', '15']]] |
Cc1cnn(-c2ccc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cc2F)c1 | {
"ESOL (logS)": -8.147022000000002,
"LogP": 2.988920000000001,
"Molecular Weight": 426.45200000000017,
"QED": 0.6242035201123322
} | C21H23FN6O3 | ['[9*]n1cc(C)cn1', '[16*]c1ccc([16*])c(F)c1', '[4*]C([8*])C', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[10*]N1C(=O)OC[C@@H]1[13*]', '[8*][C@@H](C)O'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[8*][C@@H](C)O', '[10*]N1C(=O)OC[C@@H]1[13*]', ['8', '13']], ['[4*]C([8*])C', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[9*]n1cc(C)cn1', '[16*]c1ccc([16*])c(F)c1', ['9', '16']], ['[10*]N1C(=O)OC[C@@H]1[13*]', '[14*]c1ccnc... |
CCN(CC)C(=O)c1cc2c([nH]c1=O)CC(C)CC2=O | {
"ESOL (logS)": -4.5310802,
"LogP": 1.6219,
"Molecular Weight": 276.336,
"QED": 0.9116575208324522
} | C15H20N2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CC(C)CC2=O'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CC(C)CC2=O', ['6', '16']]] |
CC1CCC(C(C)C)C(OC(=O)C[n+]2cn(C)c3ccccc32)C1 | {
"ESOL (logS)": -6.830650800000001,
"LogP": 3.469800000000002,
"Molecular Weight": 329.46400000000006,
"QED": 0.6358196726863741
} | C20H29N2O2+ | ['[15*]C1CCC(C)CC1[15*]', '[8*]C(C)C', '[3*]O[3*]', '[1*]C(=O)C[n+]1cn(C)c2ccccc21'] | [['[1*]C(=O)C[n+]1cn(C)c2ccccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCC(C)CC1[15*]', ['3', '15']], ['[8*]C(C)C', '[15*]C1CCC(C)CC1[15*]', ['8', '15']]] |
CN(Cc1csc(-c2ccccc2)n1)C(=O)Cn1cncn1 | {
"ESOL (logS)": -6.3849192,
"LogP": 2.060199999999999,
"Molecular Weight": 313.386,
"QED": 0.7230801047138328
} | C15H15N5OS | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1', '[1*]C(=O)C[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(C2Sc3ccccc3N=C3C2=C(O)c2ccccc23)c(OC)c1OC | {
"ESOL (logS)": -8.770007600000005,
"LogP": 5.962900000000006,
"Molecular Weight": 431.5130000000002,
"QED": 0.552032264906103
} | C25H21NO4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[13*]C1Sc2ccccc2N=C2C1=C(O)c1ccccc12', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[13*]C1Sc2ccccc2N=C2C1=C(O)c1ccccc12', '[16*]c1ccc([16*])c([16*])c1[16*]', ['13', '16']]] |
CCOc1ccccc1NC(=O)CSc1cc(C)[nH]c(=O)n1 | {
"ESOL (logS)": -7.189119799999999,
"LogP": 2.20782,
"Molecular Weight": 319.386,
"QED": 0.6297744342221394
} | C15H17N3O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1cc(C)[nH]c(=O)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[14*]c1cc(C)[nH]c(=O)n1', ['11', '14']]] |
CC(C)n1nc(C(=O)Nc2ccccc2C#N)c2ccccc2c1=O | {
"ESOL (logS)": -5.678520000000001,
"LogP": 3.1013800000000016,
"Molecular Weight": 332.36300000000006,
"QED": 0.7980464207567047
} | C19H16N4O2 | ['[8*]C(C)C', '[9*]n1nc([14*])c2ccccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1C#N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['6', '14']], ['[8*]C(C)C', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']]] |
CC(C)CNC(=O)CC1CSc2nc3c(c(=O)n21)CCC3 | {
"ESOL (logS)": -5.2808908,
"LogP": 1.5410999999999997,
"Molecular Weight": 307.4190000000001,
"QED": 0.8571563983618701
} | C15H21N3O2S | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)CC1CSc2nc3c(c(=O)n21)CCC3'] | [['[1*]C(=O)CC1CSc2nc3c(c(=O)n21)CCC3', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']]] |
NS(=O)(=O)c1cccc(NC(=O)c2ccccc2F)c1 | {
"ESOL (logS)": -4.641705399999999,
"LogP": 1.7254,
"Molecular Weight": 294.307,
"QED": 0.90295957902864
} | C13H11FN2O3S | ['[16*]c1cccc(S(N)(=O)=O)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
COCC1(C(=O)N2CCN(Cc3cccnc3)CC2)CCC1 | {
"ESOL (logS)": -6.128892200000001,
"LogP": 1.5424999999999993,
"Molecular Weight": 303.4060000000002,
"QED": 0.8276620794482961
} | C17H25N3O2 | ['[3*]OC', '[4*]C[8*]', '[15*]C1([15*])CCC1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1cc(CCNC(=O)c2cc(=O)c3ccccc3o2)on1 | {
"ESOL (logS)": -5.5524572,
"LogP": 2.0619199999999998,
"Molecular Weight": 298.29800000000006,
"QED": 0.7965373950500466
} | C16H14N2O4 | ['[14*]c1cc(C)no1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1', ['6', '14']], ['[4*]CC[8*]', '[14*]c1cc(C)no1', ['8', '14']]] |
Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1 | {
"ESOL (logS)": -7.528839200000002,
"LogP": 3.8942000000000023,
"Molecular Weight": 430.8860000000002,
"QED": 0.65977077506628
} | C22H21ClF2N4O | ['[14*]c1c(Cl)cnn1C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1CCNC[C@H]1[15*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCNC[C@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1c(Cl)cnn1C', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[15*][C@@H]1CCNC[C@H]1[15*]', '[16*]c1ccc(F)c(F)c1', ['15', '16']]] |
CCOC(=O)C[C@@H](C)[C@]1(C(=O)OC)CCCC1=O | {
"ESOL (logS)": -5.736550599999999,
"LogP": 1.4881,
"Molecular Weight": 256.29799999999994,
"QED": 0.5502743313493543
} | C13H20O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[C@H]([8*])C', '[15*]C1([15*])CCCC1=O', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C(=O)C[C@H]([8*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1=O', ['6', '15']], ['[1*]C(=O)C[C@H]([8*])C', '[15*]C1([15*])CCCC1=O', ['8', '15']]] |
CCCc1ccc(C(=O)CCCC(=O)N(C)C)cc1 | {
"ESOL (logS)": -8.449052,
"LogP": 3.080300000000002,
"Molecular Weight": 261.3649999999999,
"QED": 0.7073003760608706
} | C16H23NO2 | ['[8*]CCC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CCCC([6*])=O', '[5*]N(C)C'] | [['[1*]C(=O)CCCC([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)CCCC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CCC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
ON=C(Nc1ccccc1)C(=NO)Nc1ccccc1 | {
"ESOL (logS)": -4.2229904000000005,
"LogP": 2.7860000000000005,
"Molecular Weight": 270.29200000000003,
"QED": 0.29222913960054125
} | C14H14N4O2 | ['[5*]NC(=NO)C(=NO)N[5*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[5*]NC(=NO)C(=NO)N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]NC(=NO)C(=NO)N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CC(CON1C(N)=NC(N)=NC1(C)C)c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -6.113373200000002,
"LogP": 2.709600000000002,
"Molecular Weight": 344.2460000000001,
"QED": 0.8788402008478052
} | C14H19Cl2N5O | ['[4*]CC([8*])C', '[3*]ON1C(N)=NC(N)=NC1(C)C', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]ON1C(N)=NC(N)=NC1(C)C', '[4*]CC([8*])C', ['3', '4']], ['[4*]CC([8*])C', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
O=C(CCC1CCCN(C(=O)CC2=CCCCC2)C1)N1CCOCC1 | {
"ESOL (logS)": -7.237954400000002,
"LogP": 2.754500000000001,
"Molecular Weight": 348.4870000000002,
"QED": 0.7179929931266305
} | C20H32N2O3 | ['[1*]C(=O)CC[8*]', '[5*]N1CCCC([15*])C1', '[1*]C(=O)CC1=CCCCC1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)CC1=CCCCC1', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
COCCn1cnc2sc(-c3ccccc3)cc2c1=O | {
"ESOL (logS)": -5.991389200000001,
"LogP": 2.7714000000000016,
"Molecular Weight": 286.35600000000005,
"QED": 0.7404997425411248
} | C15H14N2O2S | ['[3*]OC', '[4*]CC[8*]', '[9*]n1cnc2sc([14*])cc2c1=O', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[9*]n1cnc2sc([14*])cc2c1=O', ['8', '9']], ['[9*]n1cnc2sc([14*])cc2c1=O', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCc4ccccc4)c(=O)c3c2)c1 | {
"ESOL (logS)": -9.975025200000001,
"LogP": 3.9182400000000026,
"Molecular Weight": 475.5700000000003,
"QED": 0.37647311852220694
} | C26H25N3O4S | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2[nH]cc([16*])c(=O)c2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2[nH]cc([16*])c(=O)c2c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc2[nH]cc([16*])c(=O)c2c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1',... |
CCn1c2ccccc2c2cc(/C=C3/C(=O)N(c4ccccc4)N=C3C)ccc21 | {
"ESOL (logS)": -7.7555856000000025,
"LogP": 5.620500000000004,
"Molecular Weight": 379.4630000000001,
"QED": 0.42572399859950677
} | C25H21N3O | ['[8*]CC', '[7*]=Cc1ccc2c(c1)c1ccccc1n2[9*]', '[7*]=C1C(=O)N([10*])N=C1C', '[16*]c1ccccc1'] | [['[7*]=Cc1ccc2c(c1)c1ccccc1n2[9*]', '[7*]=C1C(=O)N([10*])N=C1C', ['7', '7']], ['[8*]CC', '[7*]=Cc1ccc2c(c1)c1ccccc1n2[9*]', ['8', '9']], ['[7*]=C1C(=O)N([10*])N=C1C', '[16*]c1ccccc1', ['10', '16']]] |
Cc1c(C(=O)NC(C)c2ccc(F)cc2F)ccc2cncn12 | {
"ESOL (logS)": -5.900512200000001,
"LogP": 3.411920000000002,
"Molecular Weight": 315.32300000000004,
"QED": 0.8048824722408383
} | C17H15F2N3O | ['[16*]c1ccc2cncn2c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2cncn2c1C', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCO)c(=O)c2cc3c(cc21)OCO3 | {
"ESOL (logS)": -8.921475400000002,
"LogP": 0.7101000000000001,
"Molecular Weight": 435.5020000000003,
"QED": 0.5307610724078737
} | C20H25N3O6S | ['[8*]CC', '[9*]n1cc([16*])c(=O)c2cc3c(cc21)OCO3', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', ['4', '11']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2cc3c(cc21)OCO3', ['6', ... |
O=C1CC(Sc2ccccc2C(F)(F)F)N1C(=O)NCc1ccccc1 | {
"ESOL (logS)": -7.581815200000001,
"LogP": 4.2657000000000025,
"Molecular Weight": 380.3910000000001,
"QED": 0.8064224058198088
} | C18H15F3N2O2S | ['[10*]N1C(=O)CC1[13*]', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[10*]N1C(=O)CC1[13*]', ['1', '10']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[10*]N1C(=O)CC1[13*]', ['11', '13']], ['[11*]S[11*]', '[16*]c1cc... |
CC(C)CC(=O)Nc1ccc(NCC(C)O)nc1 | {
"ESOL (logS)": -6.547352999999999,
"LogP": 1.8588999999999996,
"Molecular Weight": 251.33,
"QED": 0.7211468293932012
} | C13H21N3O2 | ['[1*]C(=O)CC(C)C', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[4*]CC(C)O'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']]] |
CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1 | {
"ESOL (logS)": -5.3493426,
"LogP": 1.600999999999999,
"Molecular Weight": 312.373,
"QED": 0.7349727957906723
} | C17H20N4O2 | ['[8*]CC(C)C', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2[9*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]CC(C)C', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2[9*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2[9*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | {
"ESOL (logS)": -11.241509200000003,
"LogP": 5.691000000000006,
"Molecular Weight": 478.41600000000005,
"QED": 0.5360602835846425
} | C25H29Cl2NO4 | ['[8*][C@@H](CC)[C@H](C)O', '[10*]N1C(=O)[C@]([15*])(C)C[C@H]([15*])[C@H]1[13*]', '[8*]CC(=O)O', '[16*]c1cccc(Cl)c1', '[16*]c1ccc(Cl)cc1'] | [['[8*][C@@H](CC)[C@H](C)O', '[10*]N1C(=O)[C@]([15*])(C)C[C@H]([15*])[C@H]1[13*]', ['8', '10']], ['[8*]CC(=O)O', '[10*]N1C(=O)[C@]([15*])(C)C[C@H]([15*])[C@H]1[13*]', ['8', '15']], ['[10*]N1C(=O)[C@]([15*])(C)C[C@H]([15*])[C@H]1[13*]', '[16*]c1ccc(Cl)cc1', ['13', '16']], ['[10*]N1C(=O)[C@]([15*])(C)C[C@H]([15*])[C@H]1[... |
CN(CCCc1cnn(C)c1)C(=O)c1cc2c(s1)CCCC2 | {
"ESOL (logS)": -7.175315600000002,
"LogP": 3.0652000000000017,
"Molecular Weight": 317.45800000000014,
"QED": 0.8498360238451407
} | C17H23N3OS | ['[5*]N([5*])C', '[4*]CCC[8*]', '[16*]c1cnn(C)c1', '[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCC2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCC2', ['6', '14']], ['[4*]CCC[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CC(=O)c1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1 | {
"ESOL (logS)": -10.023433400000002,
"LogP": 4.324100000000003,
"Molecular Weight": 431.4920000000002,
"QED": 0.5624786688035306
} | C25H25N3O4 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[15*]C1CCCC1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[6*]C(C)=... |
Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccoc2C)CC1 | {
"ESOL (logS)": -5.311296000000002,
"LogP": 3.512240000000002,
"Molecular Weight": 318.80400000000014,
"QED": 0.8499122285989266
} | C17H19ClN2O2 | ['[16*]c1cc(Cl)ccc1C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccoc1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']]] |
Cl.O=c1c2c(nc3ccccn13)CCCC2 | {
"ESOL (logS)": -2.3664653999999996,
"LogP": 1.9950999999999999,
"Molecular Weight": 236.70199999999997,
"QED": 0.701282102889783
} | C12H13ClN2O | ['Cl', 'O=c1c2c(nc3ccccn13)CCCC2'] | [] |
CC(=O)c1cccc(OC(=O)C2Cc3ccccc3C(=O)O2)c1 | {
"ESOL (logS)": -5.276960000000001,
"LogP": 2.5763000000000007,
"Molecular Weight": 310.305,
"QED": 0.49491737703427563
} | C18H14O5 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C([6*])=O', '[13*]C1Cc2ccccc2C(=O)O1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[13*]C1Cc2ccccc2C(=O)O1', ['6', '13']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cccc(F)c3)cc2s1 | {
"ESOL (logS)": -8.3531174,
"LogP": 1.5928000000000013,
"Molecular Weight": 471.55700000000013,
"QED": 0.5370247588938326
} | C18H18FN3O5S3 | ['[1*]C(=O)C([8*])S(C)(=O)=O', '[5*]N[5*]', '[4*]CCS(N)(=O)=O', '[14*]c1nc2ccc([16*])cc2s1', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C([8*])S(C)(=O)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCS(N)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])S(C)(=O)=O', '[14*]c1nc2ccc([16*])cc2s1', ['8', '14']], ['[14*]c1nc2ccc([16*])cc2s1', '[16*]c1cccc(F)c1', ['16', '16']]] |
CC(C)(C)NC1=NCCNC(c2ccc(F)cc2F)=C1 | {
"ESOL (logS)": -3.6800358000000006,
"LogP": 2.695500000000001,
"Molecular Weight": 279.334,
"QED": 0.8289750444499904
} | C15H19F2N3 | ['[4*]C(C)(C)C', '[5*]NC1=NCCNC(c2ccc(F)cc2F)=C1'] | [['[4*]C(C)(C)C', '[5*]NC1=NCCNC(c2ccc(F)cc2F)=C1', ['4', '5']]] |
Nc1ccc(NC(=O)CCc2ccccc2)c(Cl)c1 | {
"ESOL (logS)": -6.440361200000001,
"LogP": 3.493500000000002,
"Molecular Weight": 274.75100000000003,
"QED": 0.8386902802415849
} | C15H15ClN2O | ['[16*]c1ccc(N)cc1Cl', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1Cl', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)c1ccc(CN2CCN(C(=O)CSc3nnnn3C3CC3)CC2)cc1 | {
"ESOL (logS)": -8.6591994,
"LogP": 2.5679000000000007,
"Molecular Weight": 400.55200000000013,
"QED": 0.665696609511833
} | C20H28N6OS | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]',... |
CCOC(=O)N(C)Cc1cc(C#CCO)cs1 | {
"ESOL (logS)": -4.3591286,
"LogP": 1.6802,
"Molecular Weight": 253.323,
"QED": 0.8337930791937866
} | C12H15NO3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(C#CCO)cs1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(C#CCO)cs1', ['8', '14']]] |
Cc1nnc(SCc2ccc(F)c(F)c2)n(N)c1=O | {
"ESOL (logS)": -4.136146800000001,
"LogP": 1.2310199999999998,
"Molecular Weight": 284.29100000000005,
"QED": 0.6776125255749461
} | C11H10F2N4OS | ['[14*]c1nnc(C)c(=O)n1N', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)c(=O)n1N', ['11', '14']]] |
O=C1NC[C@@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4cccnc4)n3)cc21 | {
"ESOL (logS)": -4.2225392,
"LogP": 1.8983000000000005,
"Molecular Weight": 360.42100000000005,
"QED": 0.6486863268912471
} | C20H20N6O | ['[14*]c1cc2c([nH]1)[C@]1(CCCNC1)CNC2=O', '[14*]c1ccnc([14*])n1', '[16*]c1cccnc1'] | [['[14*]c1cc2c([nH]1)[C@]1(CCCNC1)CNC2=O', '[14*]c1ccnc([14*])n1', ['14', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CCCCCCCCCCCCSCCCCCCCCC(=O)N(CC)CCCCCCCCCCC(=O)[O-].[Na+] | {
"ESOL (logS)": -31.011405600000007,
"LogP": 6.484500000000006,
"Molecular Weight": 591.9630000000006,
"QED": 0.06633314304079249
} | C34H66NNaO3S | ['[4*]CCCCCCCCCCCC', '[11*]S[11*]', '[1*]C(=O)CCCCCCCC[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCCCCCCCCCC(=O)[O-]', '[Na+]'] | [['[1*]C(=O)CCCCCCCC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCCCCCCCC(=O)[O-]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCCCCCCCCC', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)CCCCCCCC[4*]', '[11*]S[11*]', ['4', '11']]] |
CC(=O)N1CCC(C(=O)Nc2ncccc2C)CC1 | {
"ESOL (logS)": -3.6760376000000003,
"LogP": 1.5870199999999999,
"Molecular Weight": 261.32500000000005,
"QED": 0.87896702257407
} | C14H19N3O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1C'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCC(=O)N(CCCN)C[C@@H](O)CCN)[C@]5(CCC[C@@H](C)O5)NC(=[N+]34)N2)O1 | {
"ESOL (logS)": -15.449978800000006,
"LogP": 2.216100000000007,
"Molecular Weight": 661.9090000000002,
"QED": 0.07610299626265615
} | C35H61N6O6+ | ['[8*]CC', '[13*][C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H]([15*])[C@]5(CCC[C@@H](C)O5)NC(=[N+]34)N2)O1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)CCCCC[4*]', '[5*]N([5*])[5*]', '[4*]CCCN', '[4*]C[C@@H](O)CCN'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCCCC[4*]', ['3', '4']], ['[4*]CCCN', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@@H](O)CCN', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H]([15*])[... |
Clc1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1 | {
"ESOL (logS)": -10.052750000000003,
"LogP": 5.843100000000005,
"Molecular Weight": 379.935,
"QED": 0.5448173509222743
} | C23H26ClN3 | ['[16*]c1ccc(Cl)cc1', '[14*]c1cc([16*])c2ccccc2n1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCCCC1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c2ccccc2n1', ['5', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCOC(=O)c1nc[nH]c1C(=O)NCc1cccc(-n2cccn2)c1 | {
"ESOL (logS)": -6.928324,
"LogP": 1.7021000000000002,
"Molecular Weight": 339.355,
"QED": 0.6656524415677272
} | C17H17N5O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8'... |
CC1CC(C)CN(C(=O)COC(=O)c2cccc([N+](=O)[O-])c2)C1 | {
"ESOL (logS)": -5.8774820000000005,
"LogP": 2.2561,
"Molecular Weight": 320.3450000000001,
"QED": 0.48202679996997344
} | C16H20N2O5 | ['[5*]N1CC(C)CC(C)C1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1', ['6', '16']]] |
COc1ccccc1N1CCN(CCCC(=O)NC2CCCc3ccccc32)CC1 | {
"ESOL (logS)": -9.605315600000003,
"LogP": 3.7912000000000026,
"Molecular Weight": 407.5580000000002,
"QED": 0.7585014135819366
} | C25H33N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCC[4*]', '[5*]NC1CCCc2ccccc21'] | [['[1*]C(=O)CCC[4*]', '[5*]NC1CCCc2ccccc21', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
Cc1cc(C)c(C(=O)COc2ccc(S(C)(=O)=O)cc2)c(C)c1 | {
"ESOL (logS)": -7.401558000000001,
"LogP": 3.2770600000000023,
"Molecular Weight": 332.42100000000005,
"QED": 0.788495793703906
} | C18H20O4S | ['[16*]c1c(C)cc(C)cc1C', '[4*]CC([6*])=O', '[3*]O[3*]', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1c(C)cc(C)cc1C', ['6', '16']]] |
CCOC(=O)c1oc2cc(-c3cccc(O)c3)cc(O)c2c1C | {
"ESOL (logS)": -6.051945800000001,
"LogP": 3.9961200000000012,
"Molecular Weight": 312.3210000000001,
"QED": 0.7146181752462232
} | C18H16O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1oc2cc([16*])cc(O)c2c1C', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1oc2cc([16*])cc(O)c2c1C', ['6', '14']], ['[14*]c1oc2cc([16*])cc(O)c2c1C', '[16*]c1cccc(O)c1', ['16', '16']]] |
Cc1cc(S(=O)(=O)Nc2cccc(N)c2)ccc1F | {
"ESOL (logS)": -5.0537944,
"LogP": 2.5171200000000002,
"Molecular Weight": 280.324,
"QED": 0.8484974507396171
} | C13H13FN2O2S | ['[12*]S(=O)(=O)c1ccc(F)c(C)c1', '[5*]N[5*]', '[16*]c1cccc(N)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(C)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(N)c1', ['5', '16']]] |
COCCOc1cccc(NC(=O)c2cc(C)n(C(C)C)c2C)c1 | {
"ESOL (logS)": -9.235557800000002,
"LogP": 3.963340000000003,
"Molecular Weight": 330.42800000000005,
"QED": 0.7817932655807512
} | C19H26N2O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]C(C)C', '[9*]n1c(C)cc([16*])... |
c1ccc(-c2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1 | {
"ESOL (logS)": -4.2945725999999995,
"LogP": 2.1346,
"Molecular Weight": 337.383,
"QED": 0.7137464307275888
} | C18H19N5O2 | ['[16*]c1ccccc1', '[14*]c1ccc2nnc([14*])n2n1', '[5*]N1CCC2(CC1)OCCO2'] | [['[5*]N1CCC2(CC1)OCCO2', '[14*]c1ccc2nnc([14*])n2n1', ['5', '14']], ['[14*]c1ccc2nnc([14*])n2n1', '[16*]c1ccccc1', ['14', '16']]] |
NCCC1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(CO)cc3)n21 | {
"ESOL (logS)": -8.936903200000001,
"LogP": 3.846300000000002,
"Molecular Weight": 445.44100000000014,
"QED": 0.537867108932073
} | C23H22F3N3O3 | ['[14*]c1c([16*])cc2n1C(CCN)CNC2=O', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', '[8*]CO'] | [['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CO', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1c([16*])cc2n1C(CCN)CNC2=O', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1c([16*])cc2n1C(CCN)CNC2=O', '[16*]c1cccc([16*])c1', ['16', '16']]] |
COc1ccc(/C=C/C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1OC | {
"ESOL (logS)": -6.574562400000002,
"LogP": 2.3991000000000007,
"Molecular Weight": 439.5370000000002,
"QED": 0.5827308733231396
} | C23H25N3O4S | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', '[5*]NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[5*]NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[1*]C(=O)C=[7*]', ['7', '7']]] |
CCCC[n+]1cccc(C)c1.O=S(=O)([O-])C(F)(F)F | {
"ESOL (logS)": -5.0621794,
"LogP": 2.1340200000000005,
"Molecular Weight": 299.31399999999996,
"QED": 0.48784666587996306
} | C11H16F3NO3S | ['CCCC[n+]1cccc(C)c1', 'O=S(=O)([O-])C(F)(F)F'] | [] |
Oc1ccc(/C(Cc2ccccn2)=N\Nc2ccccc2)c(O)c1 | {
"ESOL (logS)": -7.229627800000001,
"LogP": 3.551700000000002,
"Molecular Weight": 319.3640000000001,
"QED": 0.4962741607965684
} | C19H17N3O2 | ['[8*]C/C(=N/Nc1ccccc1)c1ccc(O)cc1O', '[14*]c1ccccn1'] | [['[8*]C/C(=N/Nc1ccccc1)c1ccc(O)cc1O', '[14*]c1ccccn1', ['8', '14']]] |
O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1 | {
"ESOL (logS)": -13.644108000000005,
"LogP": 5.7236000000000065,
"Molecular Weight": 645.2000000000002,
"QED": 0.3203483010009136
} | C36H41ClN4O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N1CCC([15*])CC1', '[4*]CCN1C(=O)COc2ccccc21'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCN1C(=O)COc2ccccc21', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl... |
Cc1ccc2c(cnn2CCC(=O)N2CCc3ccccc3C2)c1 | {
"ESOL (logS)": -5.933753200000002,
"LogP": 3.319720000000002,
"Molecular Weight": 319.408,
"QED": 0.7425895696710479
} | C20H21N3O | ['[9*]n1ncc2cc(C)ccc21', '[1*]C(=O)CC[8*]', '[5*]N1CCc2ccccc2C1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2cc(C)ccc21', ['8', '9']]] |
Cc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1F | {
"ESOL (logS)": -7.292754000000002,
"LogP": 3.2179200000000012,
"Molecular Weight": 363.46200000000016,
"QED": 0.6291859004233168
} | C17H22FN5OS | ['[16*]c1ccc(C)c(F)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1nnc([14*])n1N', '[15*]C1CCCCC1', ['14', '15']]] |
CC(C)(C)c1ccc(C(C)(C)NC(=O)c2ccc([N+](=O)[O-])o2)cc1 | {
"ESOL (logS)": -7.133132800000002,
"LogP": 4.150400000000003,
"Molecular Weight": 330.38400000000007,
"QED": 0.673783961814044
} | C18H22N2O4 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([N+](=O)[O-])o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([N+](=O)[O-])o1', ['6', '14']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1[nH]c2ccccc2c1C(=O)C(C)Sc1cc(C#N)ccn1 | {
"ESOL (logS)": -7.049806000000001,
"LogP": 4.106500000000003,
"Molecular Weight": 321.405,
"QED": 0.5798088791773999
} | C18H15N3OS | ['[16*]c1c(C)[nH]c2ccccc12', '[4*]C(C)C([6*])=O', '[11*]S[11*]', '[14*]c1cc(C#N)ccn1'] | [['[4*]C(C)C([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]C(C)C([6*])=O', '[16*]c1c(C)[nH]c2ccccc12', ['6', '16']], ['[11*]S[11*]', '[14*]c1cc(C#N)ccn1', ['11', '14']]] |
CCc1nc(Cn2cnc3sc(C)cc3c2=O)no1 | {
"ESOL (logS)": -4.4200658,
"LogP": 1.7601200000000001,
"Molecular Weight": 276.321,
"QED": 0.72841311707887
} | C12H12N4O2S | ['[8*]CC', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[9*]n1cnc2sc(C)cc2c1=O'] | [['[8*]C[8*]', '[9*]n1cnc2sc(C)cc2c1=O', ['8', '9']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3ncccn3)CC1)O2 | {
"ESOL (logS)": -5.867966400000001,
"LogP": 3.0133600000000014,
"Molecular Weight": 382.5080000000001,
"QED": 0.8805353109362213
} | C22H30N4O2 | ['[13*]C1(C)CCc2c(C)c(O)c(C)c(C)c2O1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[13*]C1(C)CCc2c(C)c(O)c(C)c(C)c2O1', ['8', '13']]] |
CCc1c(Sc2ccccc2)n(CSCCO)c(=O)[nH]c1=O | {
"ESOL (logS)": -7.8083308,
"LogP": 1.9331999999999998,
"Molecular Weight": 338.454,
"QED": 0.5959539651964729
} | C15H18N2O3S2 | ['[8*]CC', '[9*]n1c([14*])c([16*])c(=O)[nH]c1=O', '[11*]S[11*]', '[16*]c1ccccc1', '[8*]CS[11*]', '[4*]CCO'] | [['[4*]CCO', '[8*]CS[11*]', ['4', '11']], ['[8*]CS[11*]', '[9*]n1c([14*])c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[8*]CC', '[9*]n1c([14*])c([16*])c(=O)[nH]c1=O', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])c([16*])c(=O)[nH]c1=O', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
COc1ccccc1N1CCN(CCCNC(=O)C23CC4C[C@@H](C[C@H]2C4)C3)CC1.Cl.Cl | {
"ESOL (logS)": -10.122849000000004,
"LogP": 3.9934000000000043,
"Molecular Weight": 470.4850000000003,
"QED": 0.6125078877366876
} | C24H37Cl2N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CC3C[C@@H](C[C@H]1C3)C2', 'Cl', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C12CC3C[C@@H](C[C@H]1C3)C2', ['6', '15']]] |
O=C(OCc1ccccc1)N1CCC(N2CCCNC2=O)CC1 | {
"ESOL (logS)": -5.151638800000001,
"LogP": 2.2029000000000005,
"Molecular Weight": 317.389,
"QED": 0.9294784644026997
} | C17H23N3O3 | ['[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[10*]N1CCCNC1=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1CCCNC1=O', '[5*]N1CCC([15*])CC1', ['10', '15']]] |
CCS(=O)(=O)N1CCCC(C(=O)NCCOC)C1 | {
"ESOL (logS)": -5.5566598,
"LogP": -0.1892999999999987,
"Molecular Weight": 278.374,
"QED": 0.6833868478263315
} | C11H22N2O4S | ['[12*]S(=O)(=O)CC', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CCOc1ccc(-c2nc(CC#N)cs2)cc1OCC | {
"ESOL (logS)": -8.052261800000002,
"LogP": 3.673580000000003,
"Molecular Weight": 288.37200000000007,
"QED": 0.8134124304497077
} | C15H16N2O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1csc([14*])n1', '[8*]CC#N', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC#N', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
Cc1cc(NC(=O)CNc2ccccc2OC(C)C)no1 | {
"ESOL (logS)": -7.388993600000001,
"LogP": 2.820820000000001,
"Molecular Weight": 289.33500000000004,
"QED": 0.8548098171856015
} | C15H19N3O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
COc1cc(-c2ccc[nH]2)[nH]c1/C=C1\C(C)=Nc2ccccc21 | {
"ESOL (logS)": -6.615813000000002,
"LogP": 4.665000000000003,
"Molecular Weight": 303.365,
"QED": 0.7258266586647296
} | C19H17N3O | ['[3*]OC', '[7*]=Cc1[nH]c([14*])cc1[16*]', '[14*]c1ccc[nH]1', '[7*]=C1C(C)=Nc2ccccc21'] | [['[3*]OC', '[7*]=Cc1[nH]c([14*])cc1[16*]', ['3', '16']], ['[7*]=Cc1[nH]c([14*])cc1[16*]', '[7*]=C1C(C)=Nc2ccccc21', ['7', '7']], ['[7*]=Cc1[nH]c([14*])cc1[16*]', '[14*]c1ccc[nH]1', ['14', '14']]] |
CNC(=O)Nc1c(OCCN2CCOCC2)c(OC)c2occc2c1OC | {
"ESOL (logS)": -7.9831096,
"LogP": 1.9122999999999999,
"Molecular Weight": 379.41300000000007,
"QED": 0.758815309272158
} | C18H25N3O6 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c([16*])c([16*])c2occc2c1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c([16*])c([16*])c2occc2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1c([16*])c([16*])c2occc2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1c([16*])c([16*])c2occc2c1[16*]', ['3', ... |
Cc1ccc(CNC(=O)CCCc2c[nH]c3ccccc23)cc1 | {
"ESOL (logS)": -8.5744504,
"LogP": 4.115420000000002,
"Molecular Weight": 306.40900000000005,
"QED": 0.7068479991242312
} | C20H22N2O | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[1*]C(=O)CCC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
Cn1c(C(=O)Nc2cccc(COc3ccc(O)cc3)c2)cc2sccc21 | {
"ESOL (logS)": -8.433729600000003,
"LogP": 4.7767000000000035,
"Molecular Weight": 378.45300000000003,
"QED": 0.5254209231472742
} | C21H18N2O3S | ['[14*]c1cc2sccc2n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(O)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2sccc2n1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc(CCc2nc(N)c3nn(-c4ccccc4)cc3n2)cc1 | {
"ESOL (logS)": -7.230162200000001,
"LogP": 3.1915000000000013,
"Molecular Weight": 345.40600000000006,
"QED": 0.600820464755332
} | C20H19N5O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]CC[8*]', '[9*]n1cc2nc([14*])nc(N)c2n1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC[8*]', '[9*]n1cc2nc([14*])nc(N)c2n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cc2nc([14*])nc(N)c2n1', '[16*]c1ccccc1', ['9', '16']]] |
O=C(O)Cc1nc(-c2cccc(C(F)(F)F)c2)oc1-c1ccco1 | {
"ESOL (logS)": -7.236893600000002,
"LogP": 4.247500000000002,
"Molecular Weight": 337.2530000000001,
"QED": 0.7701213331681963
} | C16H10F3NO4 | ['[8*]CC(=O)O', '[14*]c1nc([14*])c([14*])o1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[14*]c1ccco1'] | [['[8*]CC(=O)O', '[14*]c1nc([14*])c([14*])o1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1nc([14*])c([14*])o1', '[14*]c1ccco1', ['14', '14']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1ccc2c(c1)CCC(C)N2S(=O)(=O)c1ccc(C2CNC(=O)C2)cc1 | {
"ESOL (logS)": -6.735181000000001,
"LogP": 2.8287000000000004,
"Molecular Weight": 400.5000000000001,
"QED": 0.8563382436121991
} | C21H24N2O4S | ['[3*]OC', '[5*]N1c2ccc([16*])cc2CCC1C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[15*]C1CNC(=O)C1'] | [['[3*]OC', '[5*]N1c2ccc([16*])cc2CCC1C', ['3', '16']], ['[5*]N1c2ccc([16*])cc2CCC1C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[15*]C1CNC(=O)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['15', '16']]] |
N#Cc1c(O)c2ccncc2[nH]c1=O | {
"ESOL (logS)": -0.9196189999999997,
"LogP": 0.5003799999999998,
"Molecular Weight": 187.158,
"QED": 0.627930243264766
} | C9H5N3O2 | ['N#Cc1c(O)c2ccncc2[nH]c1=O'] | [] |
C#CCN(CC#C)CC#C | {
"ESOL (logS)": -2.9257435999999997,
"LogP": 0.18800000000000017,
"Molecular Weight": 131.178,
"QED": 0.49407122711021684
} | C9H9N | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]CC#C', '[4*]CC#C'] | [['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']]] |
Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1 | {
"ESOL (logS)": -11.245358800000005,
"LogP": 6.9858200000000075,
"Molecular Weight": 575.5310000000001,
"QED": 0.3296234335117455
} | C30H34Cl2F2N4O | ['[9*]n1nc(C)cc1[14*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*][C@@H]1CC([15*])(C)C[C@H]1[15*]', '[5*]N(C)C', '[16*]c1ccc(F)cc1F', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[15*][C@@H]1CC([15*])(C)C[C@H]1[15*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1CC([15*])(C)C[C@H]1[15*]', ['6', '15']], ['[9*]n1nc(C)cc1[14*]', '[16*]c1cc(Cl)ccc1Cl', ['9', '16']], ['[9*]n1nc(C)cc1[14*]', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[... |
COc1cc(/C=N/NC(=N)N/N=C/c2ccc(O)c(OC)c2)ccc1O | {
"ESOL (logS)": -6.7097850999999995,
"LogP": 1.5969699999999993,
"Molecular Weight": 357.3700000000001,
"QED": 0.30305637066413815
} | C17H19N5O4 | ['[3*]OC', '[16*]c1cc(/C=N/NC(=N)N/N=C/c2ccc(O)c([16*])c2)ccc1O', '[3*]OC'] | [['[3*]OC', '[16*]c1cc(/C=N/NC(=N)N/N=C/c2ccc(O)c([16*])c2)ccc1O', ['3', '16']], ['[3*]OC', '[16*]c1cc(/C=N/NC(=N)N/N=C/c2ccc(O)c([16*])c2)ccc1O', ['3', '16']]] |
Cc1[nH]nc2[nH]c(=O)c(CO)c(C3CCCCC3)c12 | {
"ESOL (logS)": -3.8669755999999995,
"LogP": 2.09962,
"Molecular Weight": 261.32499999999993,
"QED": 0.7739137442636989
} | C14H19N3O2 | ['[16*]c1c([16*])c2c(C)[nH]nc2[nH]c1=O', '[8*]CO', '[15*]C1CCCCC1'] | [['[8*]CO', '[16*]c1c([16*])c2c(C)[nH]nc2[nH]c1=O', ['8', '16']], ['[15*]C1CCCCC1', '[16*]c1c([16*])c2c(C)[nH]nc2[nH]c1=O', ['15', '16']]] |
Cc1nn(C)c(C)c1CNC(=O)C1CCCN(c2cn[nH]c(=O)c2)C1 | {
"ESOL (logS)": -4.8188130000000005,
"LogP": 0.6530400000000001,
"Molecular Weight": 344.41900000000004,
"QED": 0.8490738636220376
} | C17H24N6O2 | ['[16*]c1c(C)nn(C)c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[16*]c1cn[nH]c(=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[16*]c1cn[nH]c(=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
O=C(Nc1nc(CC(=O)N2CCCCC2)cs1)c1ccc[nH]c1=O | {
"ESOL (logS)": -5.518135399999999,
"LogP": 1.6386999999999998,
"Molecular Weight": 346.412,
"QED": 0.8796339001595573
} | C16H18N4O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N1CCCCC1', '[16*]c1ccc[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCCCC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
NC(=O)Cc1ccccc1-c1ccccc1C(F)(F)F | {
"ESOL (logS)": -5.801544200000001,
"LogP": 3.4002000000000017,
"Molecular Weight": 279.26099999999997,
"QED": 0.9189639230400111
} | C15H12F3NO | ['[8*]CC(N)=O', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[8*]CC(N)=O', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1[16*]', ['16', '16']]] |
OCCC1CN(CCCc2ccccc2)CCN1Cc1ccccc1 | {
"ESOL (logS)": -9.603109000000002,
"LogP": 3.1880000000000015,
"Molecular Weight": 338.4950000000001,
"QED": 0.8006932327154532
} | C22H30N2O | ['[8*]CCO', '[5*]N1CCN([5*])C([13*])C1', '[4*]CCC[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CCC[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[8*]CCO', '[5*]N1CCN([5*])C([13*])C1', ['8', '13']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1ccc2[nH]nnc2c1)c1ccc(C(F)(F)F)nc1 | {
"ESOL (logS)": -4.4819770000000005,
"LogP": 2.6240000000000006,
"Molecular Weight": 307.23499999999996,
"QED": 0.7620516972875928
} | C13H8F3N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]nnc2c1', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]nnc2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '14']]] |
CCN(Cc1cccs1)C(=O)c1ccc(-c2cccs2)nc1C | {
"ESOL (logS)": -8.450093400000002,
"LogP": 4.8423200000000035,
"Molecular Weight": 342.48900000000003,
"QED": 0.6643881777138946
} | C18H18N2OS2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[14*]c1ccc([16*])c(C)n1', '[14*]c1cccs1', ['14', '14']]] |
CCc1nc(-c2nc3ccccc3[nH]2)c(N2CCN(C(=O)Cn3ccc4cccnc43)CC2)s1 | {
"ESOL (logS)": -8.422657000000005,
"LogP": 3.947300000000003,
"Molecular Weight": 471.59000000000026,
"QED": 0.4197513973331696
} | C25H25N7OS | ['[8*]CC', '[14*]c1nc([14*])c([14*])s1', '[14*]c1nc2ccccc2[nH]1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[9*]n1ccc2cccnc21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2cccnc21', ['8', '9']], ['[8*]CC', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[14*]c1nc([14*])c([14*])s1', '[14*]c1nc2ccccc2[nH]1', ['14', '14']]] |
Cc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6sc7c(c6C#N)CCCC7)C(=O)[C@@H]45)[C@H]23)cc1 | {
"ESOL (logS)": -6.269249000000004,
"LogP": 3.981600000000003,
"Molecular Weight": 457.55500000000035,
"QED": 0.6388994114129463
} | C26H23N3O3S | ['[10*]N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(C)cc5)[C@@H]34)[C@@H]2C1=O', '[14*]c1sc2c(c1C#N)CCCC2'] | [['[10*]N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(C)cc5)[C@@H]34)[C@@H]2C1=O', '[14*]c1sc2c(c1C#N)CCCC2', ['10', '14']]] |
C[C@]1(O)CCC2C3CCC4=C/C(=N/OCCN5CCCCC5)CC[C@]4(C)C3CC[C@@]21C | {
"ESOL (logS)": -8.629679200000005,
"LogP": 5.558700000000006,
"Molecular Weight": 428.6610000000004,
"QED": 0.4709559746053967
} | C27H44N2O2 | ['[3*]O/N=C1/C=C2CCC3C(CC[C@@]4(C)C3CC[C@]4(C)O)[C@@]2(C)CC1', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[3*]O/N=C1/C=C2CCC3C(CC[C@@]4(C)C3CC[C@]4(C)O)[C@@]2(C)CC1', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']]] |
CCc1nc2n(n1)CCCC2NC(=O)CN(C)C(=O)c1ccccc1 | {
"ESOL (logS)": -6.245967,
"LogP": 1.5637999999999999,
"Molecular Weight": 341.4150000000001,
"QED": 0.8949693258979535
} | C18H23N5O2 | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']]] |
O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 | {
"ESOL (logS)": -8.6597684,
"LogP": 2.8728000000000007,
"Molecular Weight": 499.6620000000003,
"QED": 0.5604388180669967
} | C24H29N5O3S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccc2nsnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccc2nsnc12', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C([C@@H]1CCCO1)N1CC[NH+](C2CCCCCC2)CC1 | {
"ESOL (logS)": -3.2544430000000006,
"LogP": 0.6153000000000013,
"Molecular Weight": 281.42,
"QED": 0.7528596750347293
} | C16H29N2O2+ | ['[1*]C([6*])=O', '[13*][C@@H]1CCCO1', '[5*]N1CC[NH+]([5*])CC1', '[15*]C1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CC[NH+]([5*])CC1', ['1', '5']], ['[5*]N1CC[NH+]([5*])CC1', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1CCCO1', ['6', '13']]] |
Cc1nnc(NC(=O)c2ccc(=O)n(Cc3ccc(F)cc3)c2)s1 | {
"ESOL (logS)": -6.015289800000001,
"LogP": 2.4479200000000008,
"Molecular Weight": 344.37100000000004,
"QED": 0.7885949387336275
} | C16H13FN4O2S | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])ccc1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1cc([16*])ccc1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CN(C)C(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1 | {
"ESOL (logS)": -5.762456599999999,
"LogP": 2.3053999999999997,
"Molecular Weight": 296.78299999999996,
"QED": 0.8795840676401552
} | C12H13ClN4OS | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Nc1ncnc2nc(-c3ccc(N4CCOCC4)cc3)cnc12 | {
"ESOL (logS)": -3.6522669999999997,
"LogP": 1.5056,
"Molecular Weight": 308.34499999999997,
"QED": 0.7669585206389201
} | C16H16N6O | ['[14*]c1cnc2c(N)ncnc2n1', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1cnc2c(N)ncnc2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOC(=O)C(C)NC(=O)c1c(F)cccc1F | {
"ESOL (logS)": -5.1679692,
"LogP": 1.6462,
"Molecular Weight": 257.236,
"QED": 0.8342494746103203
} | C12H13F2NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)C([4*])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([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
CC(C)c1cc(CNC(=O)NCCNC(=O)C2CCCC2)on1 | {
"ESOL (logS)": -7.756203800000001,
"LogP": 1.9035999999999997,
"Molecular Weight": 322.4090000000001,
"QED": 0.6680611424626974
} | C16H26N4O3 | ['[8*]C(C)C', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[8*]C(C)C', '[1... |
CC(c1ccccc1Cl)N(C)C(=O)Nc1cccc(C(N)=O)c1 | {
"ESOL (logS)": -6.901372600000002,
"LogP": 3.663800000000002,
"Molecular Weight": 331.80300000000005,
"QED": 0.8965653582988347
} | C17H18ClN3O2 | ['[4*]C([8*])C', '[16*]c1ccccc1Cl', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1Cl', ['8', '16']]] |
O=c1ccc(C2NCCc3cc(F)c(O)cc32)n[nH]1 | {
"ESOL (logS)": -2.2730981999999997,
"LogP": 0.8496999999999997,
"Molecular Weight": 261.256,
"QED": 0.7108559646681821
} | C13H12FN3O2 | ['O=c1ccc(C2NCCc3cc(F)c(O)cc32)n[nH]1'] | [] |
Cc1cc(C(F)(F)F)nc(NCc2cccnc2)n1 | {
"ESOL (logS)": -5.1639800000000005,
"LogP": 2.8109200000000003,
"Molecular Weight": 268.242,
"QED": 0.9295583676161226
} | C12H11F3N4 | ['[14*]c1cc(C)nc([14*])n1', '[8*]C(F)(F)F', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1cc(C)nc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
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