smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)NC(=O)CCC1NC(=O)c2ccccc2N=C1O | {
"ESOL (logS)": -5.263458999999999,
"LogP": 1.6913999999999993,
"Molecular Weight": 289.33500000000004,
"QED": 0.7874443290942724
} | C15H19N3O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[13*]C1NC(=O)c2ccccc2N=C1O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[13*]C1NC(=O)c2ccccc2N=C1O', ['8', '13']]] |
O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4ccc(N5C[C@H](CO)OC5=O)cc4F)CC3)c(F)cc2c1=O | {
"ESOL (logS)": -10.514050000000001,
"LogP": 3.0406000000000013,
"Molecular Weight": 585.5600000000003,
"QED": 0.3637438808462311
} | C29H29F2N3O8 | ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[15*]C1CC1', '[5*]N1CCC([15*])(O)CC1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[10*]N1C[C@H]([13*])OC1=O', '[8*]CO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N1CCC([15*])(O)CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['6', '16']], ['[8*]CO', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[4*]C[8*]', ... |
Cc1ccc(C2(O)CCN(c3ncccc3C#N)CC2)nc1 | {
"ESOL (logS)": -4.100180600000001,
"LogP": 2.1447000000000003,
"Molecular Weight": 294.35800000000006,
"QED": 0.9183736626953468
} | C17H18N4O | ['[14*]c1ccc(C)cn1', '[5*]N1CCC([15*])(O)CC1', '[14*]c1ncccc1C#N'] | [['[5*]N1CCC([15*])(O)CC1', '[14*]c1ncccc1C#N', ['5', '14']], ['[14*]c1ccc(C)cn1', '[5*]N1CCC([15*])(O)CC1', ['14', '15']]] |
CC1(C)C2CCC(C2)C1(C)NC(=O)CN1CCOCC1 | {
"ESOL (logS)": -4.5738024,
"LogP": 1.6496,
"Molecular Weight": 280.41200000000003,
"QED": 0.854485326085852
} | C16H28N2O2 | ['[15*]C1(C)C2CCC(C2)C1(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C)C2CCC(C2)C1(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['4', '5']]] |
CC[C@](C)(N)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@H](C)[C@@]12C | {
"ESOL (logS)": -6.299488600000003,
"LogP": 3.938520000000003,
"Molecular Weight": 347.45500000000015,
"QED": 0.8375090386663866
} | C20H29NO4 | ['[1*]C(=O)[C@@](C)(N)CC', '[3*]O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@H](C)[C@@]12C'] | [['[1*]C(=O)[C@@](C)(N)CC', '[3*]O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@H](C)[C@@]12C', ['1', '3']]] |
CCCCc1ncc(/C=C(\Cc2ccoc2)C(=O)O)n1Cc1ccccc1Cl | {
"ESOL (logS)": -11.938711000000003,
"LogP": 5.231100000000005,
"Molecular Weight": 398.8900000000001,
"QED": 0.5008153753639235
} | C22H23ClN2O3 | ['[8*]CCCC', '[7*]=Cc1cnc([14*])n1[9*]', '[7*]=C(C[8*])C(=O)O', '[16*]c1ccoc1', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[7*]=Cc1cnc([14*])n1[9*]', '[7*]=C(C[8*])C(=O)O', ['7', '7']], ['[8*]C[8*]', '[7*]=Cc1cnc([14*])n1[9*]', ['8', '9']], ['[8*]CCCC', '[7*]=Cc1cnc([14*])n1[9*]', ['8', '14']], ['[7*]=C(C[8*])C(=O)O', '[16*]c1ccoc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
COc1ccccc1CNS(=O)(=O)c1cc(-c2cc(C)no2)ccc1C | {
"ESOL (logS)": -8.363855400000002,
"LogP": 3.445540000000002,
"Molecular Weight": 372.4460000000001,
"QED": 0.7166884138222672
} | C19H20N2O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', '[14*]c1cc(C)no1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1cc(C)no1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['14', '16']]] |
CCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc21 | {
"ESOL (logS)": -7.534772400000001,
"LogP": 3.658680000000002,
"Molecular Weight": 336.4200000000001,
"QED": 0.7219086769115778
} | C18H16N4OS | ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc21', ['11', '14']]] |
CCN(C(=O)NCc1ccc(S(=O)(=O)NC)s1)C(C)C(C)C | {
"ESOL (logS)": -8.1848232,
"LogP": 2.2321999999999997,
"Molecular Weight": 347.5060000000001,
"QED": 0.7937704193772025
} | C14H25N3O3S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([14*])s1', '[5*]NC', '[4*]C(C)C(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([14*])s1', ['5', '12']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc(... |
COCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)nc3n2C)cc1 | {
"ESOL (logS)": -11.564110800000003,
"LogP": 3.642820000000002,
"Molecular Weight": 542.4410000000003,
"QED": 0.32423382928827404
} | C23H25Cl2N3O6S | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)CS(=O)(=O)c1ccc([16*])cc1', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(Cl)c(Cl)c(C)nc2n1C'] | [['[1*]C(=O)CS(=O)(=O)c1ccc([16*])cc1', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(Cl)c(Cl)c(C)nc2n1C', ['6', '14']], ['[4*][C@@H]([8*]... |
O=C(CN1CCOC1=O)N1CCCC(COc2cccc(F)c2)C1 | {
"ESOL (logS)": -6.5554896,
"LogP": 1.8952999999999998,
"Molecular Weight": 336.363,
"QED": 0.8239231261615263
} | C17H21FN2O4 | ['[1*]C(=O)C[8*]', '[10*]N1CCOC1=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[10*]N1CCOC1=O', ['8', '10']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
CCC(NC(=O)C1(N2CCOCC2)CCCCC1)c1cnn(C)c1 | {
"ESOL (logS)": -6.491851799999999,
"LogP": 2.022499999999999,
"Molecular Weight": 334.46399999999994,
"QED": 0.8949239601840905
} | C18H30N4O2 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[4*]C([8*])CC', '[16*]c1cnn(C)c1', ['8', '16']]] |
CCc1ccc2oc(=O)cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1 | {
"ESOL (logS)": -7.212424200000002,
"LogP": 3.8167000000000026,
"Molecular Weight": 366.4360000000001,
"QED": 0.6580674997991306
} | C22H23FN2O2 | ['[8*]CC', '[16*]c1ccc2oc(=O)cc([16*])c2c1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']], ['[8*]CC', '[16*]c1ccc2oc(=O)cc([16*])c2c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2oc(=O)cc([16*])c2c1', ['8', '16']]] |
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)C(=O)N12 | {
"ESOL (logS)": -13.743813600000003,
"LogP": 4.368600000000002,
"Molecular Weight": 732.8380000000001,
"QED": 0.13264691123588415
} | C41H44N6O7 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H]([15*])C(=O)N12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[... |
COc1ccc(NC(C)=O)cc1NC(=O)c1ccncc1 | {
"ESOL (logS)": -5.6224456,
"LogP": 2.3008999999999995,
"Molecular Weight": 285.303,
"QED": 0.9029009745868763
} | C15H15N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
Cc1n[nH]cc1CNS(=O)(=O)c1cn(C)c(C)n1 | {
"ESOL (logS)": -4.1581262,
"LogP": 0.23853999999999975,
"Molecular Weight": 269.33,
"QED": 0.831140022050042
} | C10H15N5O2S | ['[16*]c1c[nH]nc1C', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)c(C)n1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)c(C)n1', ['5', '12']], ['[4*]C[8*]', '[16*]c1c[nH]nc1C', ['8', '16']]] |
Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ccc(C2CC2)cn1 | {
"ESOL (logS)": -9.685383400000003,
"LogP": 5.310820000000004,
"Molecular Weight": 385.41400000000016,
"QED": 0.576895749980479
} | C21H21F2N3O2 | ['[9*]n1nc([14*])c([16*])c1C', '[3*]O[3*]', '[16*]c1c(F)cccc1F', '[3*]O[3*]', '[4*]C(C)C', '[14*]c1ccc([16*])cn1', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[9*]n1nc([14*])c([16*])c1C', ['3', '14']], ['[3*]O[3*]', '[9*]n1nc([14*])c([16*])c1C', ['3', '16']], ['[3*]O[3*]', '[16*]c1c(F)cccc1F', ['3', '16']], ['[9*]n1nc([14*])c([16*])c1C', '[14*]c1ccc([16*])cn1', ['9', '14']], ['[15*]C1CC1', '[14*]c1ccc([16*])cn1', ['15',... |
COc1cc(OC)c(NC(=O)N2CCC(CN3CCOCC3)CC2)cc1Cl | {
"ESOL (logS)": -7.4589776000000025,
"LogP": 2.933300000000001,
"Molecular Weight": 397.90300000000025,
"QED": 0.8271765810743721
} | C19H28ClN3O4 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']], [... |
COC(=O)C1=C2C[C@@H]3CC[C@@H](C)[C@]2(CC1)C3(C)C | {
"ESOL (logS)": -4.326555200000001,
"LogP": 3.712200000000003,
"Molecular Weight": 248.36599999999996,
"QED": 0.6611605543943843
} | C16H24O2 | ['[3*]OC', '[1*]C(=O)C1=C2C[C@@H]3CC[C@@H](C)[C@]2(CC1)C3(C)C'] | [['[1*]C(=O)C1=C2C[C@@H]3CC[C@@H](C)[C@]2(CC1)C3(C)C', '[3*]OC', ['1', '3']]] |
CCc1cccc(OCCC(=O)NC(C)(C)CO)c1 | {
"ESOL (logS)": -7.535338599999999,
"LogP": 1.9049999999999996,
"Molecular Weight": 265.35299999999995,
"QED": 0.7914217672420176
} | C15H23NO3 | ['[8*]CC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]C(C)(C)CO'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(=O)NCc1ccc(C(=O)NCCNC(=O)c2cccnc2)cc1 | {
"ESOL (logS)": -7.221199599999999,
"LogP": 0.8775,
"Molecular Weight": 340.383,
"QED": 0.651419564887518
} | C18H20N4O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=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', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*]... |
O=c1oc(-c2cccs2)nn1CCn1cccn1 | {
"ESOL (logS)": -4.8849678,
"LogP": 1.4614999999999998,
"Molecular Weight": 262.294,
"QED": 0.7136630624992806
} | C11H10N4O2S | ['[9*]n1nc([14*])oc1=O', '[14*]c1cccs1', '[8*]CC[8*]', '[9*]n1cccn1'] | [['[8*]CC[8*]', '[9*]n1nc([14*])oc1=O', ['8', '9']], ['[8*]CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[9*]n1nc([14*])oc1=O', '[14*]c1cccs1', ['14', '14']]] |
CC(=O)n1nc(N2CC3CC2CC3OCCN2CCCC2)c2c(-c3ccc(F)cc3)csc21 | {
"ESOL (logS)": -9.648775600000004,
"LogP": 4.643600000000005,
"Molecular Weight": 468.5980000000002,
"QED": 0.5274464834000527
} | C25H29FN4O2S | ['[14*]c1nn(C(C)=O)c2scc([16*])c12', '[5*]N1CC2CC1CC2[15*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCC1', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC2CC1CC2[15*]', ['3', '15']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N1CC2CC1CC2[15*]', '[14*]c1nn(C(C)=O)c2scc([16*])c12', ['5', '14']], ['[14*]c1nn(C(C)=O)c2scc([16*])c12', '[16*]c1ccc(F)cc1', ['16', '16']]] |
N#Cc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -6.1328122,
"LogP": 2.6901800000000007,
"Molecular Weight": 306.774,
"QED": 0.9438169737527199
} | C14H11ClN2O2S | ['[12*]S(=O)(=O)c1ccc(C#N)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C#N)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
NC(=O)CCCNC(=O)c1cccnc1Nc1cccc(F)c1 | {
"ESOL (logS)": -7.7538312,
"LogP": 1.959599999999999,
"Molecular Weight": 316.33600000000007,
"QED": 0.6802060683868523
} | C16H17FN4O2 | ['[4*]CCCC(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
CCNC(=O)NC1(C(=O)NC2CCCC(C(F)(F)F)C2)CCCC1 | {
"ESOL (logS)": -6.435289400000002,
"LogP": 2.855600000000001,
"Molecular Weight": 349.39700000000016,
"QED": 0.7303588732482024
} | C16H26F3N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC([15*])C1', '[8*]C(F)(F)F'] | [['[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*]CC', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '... |
Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C/C=C/c1ccc(F)cc1.O=C([O-])C(F)(F)F | {
"ESOL (logS)": -10.513368800000002,
"LogP": 4.442120000000004,
"Molecular Weight": 596.5860000000004,
"QED": 0.16557367123148475
} | C31H25F4N2O2PS | ['[7*]=CC[n+]1c(C)c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc21', '[7*]=Cc1ccc(F)cc1', 'O=C([O-])C(F)(F)F'] | [['[7*]=CC[n+]1c(C)c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc21', '[7*]=Cc1ccc(F)cc1', ['7', '7']]] |
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C(=O)O)C(C)C | {
"ESOL (logS)": -10.875006000000006,
"LogP": 6.603700000000007,
"Molecular Weight": 424.6250000000002,
"QED": 0.4884907554351835
} | C28H40O3 | ['[8*][C@H](C)CCC(=C)C(C)C', '[15*][C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12[15*]', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12[15*]', ['6', '15']], ['[8*][C@H](C)CCC(=C)C(C)C', '[15*][C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12[15*]', ['8', '15']]] |
Cn1nc(C(=O)NCCO)cc1NC(=O)Cc1ccccc1 | {
"ESOL (logS)": -5.830212799999999,
"LogP": 0.32339999999999947,
"Molecular Weight": 302.334,
"QED": 0.7159310182962466
} | C15H18N4O3 | ['[14*]c1cc([14*])n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COCc1nc2c(N)cccc2n1Cc1ccc(C)cc1 | {
"ESOL (logS)": -6.181046400000001,
"LogP": 3.121620000000002,
"Molecular Weight": 281.359,
"QED": 0.7475065454590788
} | C17H19N3O | ['[3*]OC', '[4*]C[8*]', '[9*]n1c([14*])nc2c(N)cccc21', '[8*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c(N)cccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2c(N)cccc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc2ccccc2n1 | {
"ESOL (logS)": -8.7984546,
"LogP": 4.034120000000002,
"Molecular Weight": 361.44500000000005,
"QED": 0.7208099963173645
} | C22H23N3O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1C', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']]] |
COc1cc(C)c2nc3[nH]nc(C)c3c(C(C#N)c3ccccc3)c2c1 | {
"ESOL (logS)": -6.619865000000002,
"LogP": 4.392020000000003,
"Molecular Weight": 342.40200000000004,
"QED": 0.5989343769605171
} | C21H18N4O | ['[3*]OC', '[16*]c1cc(C)c2nc3[nH]nc(C)c3c([16*])c2c1', '[8*]C([8*])C#N', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cc(C)c2nc3[nH]nc(C)c3c([16*])c2c1', ['3', '16']], ['[8*]C([8*])C#N', '[16*]c1cc(C)c2nc3[nH]nc(C)c3c([16*])c2c1', ['8', '16']], ['[8*]C([8*])C#N', '[16*]c1ccccc1', ['8', '16']]] |
CC1=C(C(=O)NCc2ccnc(OC3CCC3)c2)CCCO1 | {
"ESOL (logS)": -6.794223800000001,
"LogP": 2.7135000000000007,
"Molecular Weight": 302.3740000000001,
"QED": 0.9082317550223029
} | C17H22N2O3 | ['[1*]C(=O)C1=C(C)OCCC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C(=O)C1=C(C)OCCC1', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
CC#CC1NCCc2c(Br)cccc21 | {
"ESOL (logS)": -2.9341578000000013,
"LogP": 2.659200000000001,
"Molecular Weight": 250.13899999999998,
"QED": 0.6978382760937086
} | C12H12BrN | ['CC#CC1NCCc2c(Br)cccc21'] | [] |
CCOc1ccc(Cc2nnc(CN(c3cccc(Cl)c3C)S(=O)(=O)c3ccc(C)cc3)o2)cc1 | {
"ESOL (logS)": -12.885241400000005,
"LogP": 5.724840000000006,
"Molecular Weight": 512.0310000000003,
"QED": 0.28527892345143524
} | C26H26ClN3O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[16*]c1cccc(Cl)c1C', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', ... |
O=C(O)CCn1c(=O)n(Cc2csc3ccccc23)c2ccccc21 | {
"ESOL (logS)": -7.559614000000002,
"LogP": 3.540700000000003,
"Molecular Weight": 352.4150000000001,
"QED": 0.5974142377583364
} | C19H16N2O3S | ['[8*]CCC(=O)O', '[9*]n1c(=O)n([9*])c2ccccc21', '[8*]C[8*]', '[16*]c1csc2ccccc12'] | [['[8*]CCC(=O)O', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1csc2ccccc12', ['8', '16']]] |
CCOCCN(CCC1CC2CCC1C2)C(=O)NCCCc1ccncc1 | {
"ESOL (logS)": -12.481772200000002,
"LogP": 3.888600000000003,
"Molecular Weight": 373.54100000000017,
"QED": 0.5988537986846328
} | C22H35N3O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[15*]C1CC2CCC1C2', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*... |
Fc1cc(Cl)ccc1-c1ccc(Cn2nnc3ccccc32)cc1 | {
"ESOL (logS)": -7.067900000000001,
"LogP": 4.939100000000003,
"Molecular Weight": 337.785,
"QED": 0.5298960506194247
} | C19H13ClFN3 | ['[16*]c1ccc(Cl)cc1F', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1nnc2ccccc21'] | [['[8*]C[8*]', '[9*]n1nnc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc(Cl)cc1F', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CCOc1ccccc1NC(=O)Nc1ccc(CC(=O)N(C)C)cc1 | {
"ESOL (logS)": -8.1835482,
"LogP": 3.360000000000002,
"Molecular Weight": 341.41100000000006,
"QED": 0.846228130908881
} | C19H23N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']... |
O=C(NCCN1CCC(c2ccccc2)C1)c1ccc(-c2cc[nH]n2)cc1 | {
"ESOL (logS)": -8.2613382,
"LogP": 3.296000000000001,
"Molecular Weight": 360.46100000000007,
"QED": 0.7090259180992589
} | C22H24N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCC([15*])C1', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cc[nH]n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[5*]N1CCC([15*])C1', '[16*]c1ccccc1', ['15', '16']]] |
Cn1c(SCc2ccc(F)cc2C#N)nnc1C1CC1 | {
"ESOL (logS)": -6.144991600000001,
"LogP": 2.9955800000000012,
"Molecular Weight": 288.35100000000006,
"QED": 0.8115512647816245
} | C14H13FN4S | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1C#N', '[15*]C1CC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1C#N', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[15*]C1CC1', ['14', '15']]] |
Cc1ccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)cc1 | {
"ESOL (logS)": -5.807002000000001,
"LogP": 3.6374200000000005,
"Molecular Weight": 277.32700000000006,
"QED": 0.7675791436111907
} | C17H15N3O | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1ncc[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[14*]c1ncc[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1[nH]c(C(F)(F)F)cc1C(=O)O | {
"ESOL (logS)": -2.8646444000000004,
"LogP": 2.04012,
"Molecular Weight": 193.12400000000002,
"QED": 0.7164904570005339
} | C7H6F3NO2 | ['[14*]c1cc([16*])c(C)[nH]1', '[8*]C(F)(F)F', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[14*]c1cc([16*])c(C)[nH]1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])c(C)[nH]1', ['8', '14']]] |
Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCC(=O)O)c[nH]4)c3)cc2F)c1 | {
"ESOL (logS)": -12.501739000000004,
"LogP": 5.304120000000003,
"Molecular Weight": 535.5070000000003,
"QED": 0.1965511721425307
} | C27H23F2N5O5 | ['[16*]c1cc(C)ccc1F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(=O)O'] | [['[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']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1F', ['... |
CCCCOc1cccc(CNc2nncs2)c1 | {
"ESOL (logS)": -8.3542022,
"LogP": 3.3291000000000013,
"Molecular Weight": 263.366,
"QED": 0.7783373820334368
} | C13H17N3OS | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nncs1'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCC(C)C(=O)N1CCCC(C(=O)Nc2cccn(C)c2=O)C1 | {
"ESOL (logS)": -5.463666000000001,
"LogP": 1.6084999999999998,
"Molecular Weight": 319.40500000000014,
"QED": 0.9162566246741699
} | C17H25N3O3 | ['[1*]C(=O)C(C)CC', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccn(C)c1=O'] | [['[1*]C(=O)C(C)CC', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccn(C)c1=O', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
COc1ccc(C(=O)NCCNC(=O)Nc2cccc(OC)c2)cc1 | {
"ESOL (logS)": -8.1078136,
"LogP": 2.2553,
"Molecular Weight": 343.3830000000001,
"QED": 0.6729342815360749
} | C18H21N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N... |
NC(=S)N/N=C(\c1ccccc1)c1ccccn1 | {
"ESOL (logS)": -4.3696068,
"LogP": 1.6672,
"Molecular Weight": 256.334,
"QED": 0.49793462686022255
} | C13H12N4S | ['NC(=S)N/N=C(\\c1ccccc1)c1ccccn1'] | [] |
N#CC1(S(=O)(=O)c2ccccc2Br)CC1 | {
"ESOL (logS)": -4.3318874,
"LogP": 2.27898,
"Molecular Weight": 286.1500000000001,
"QED": 0.8376538870419455
} | C10H8BrNO2S | ['N#CC1(S(=O)(=O)c2ccccc2Br)CC1'] | [] |
O=C(CCN1CCCC1)Nc1ccc2c(NC3CCCCCC3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1 | {
"ESOL (logS)": -14.198893400000006,
"LogP": 6.371500000000006,
"Molecular Weight": 570.7820000000005,
"QED": 0.19386762015003348
} | C34H46N6O2 | ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', '[5*]N[5*]', '[16*]c1ccc2c([16*])c3ccc([16*])cc3nc2c1', '[5*]N[5*]', '[15*]C1CCCCCC1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])c3ccc([16*])cc3nc2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])c3ccc([16*])cc3nc2c1', ['5... |
O=C(OCc1cc(-c2ccco2)on1)c1ccccc1 | {
"ESOL (logS)": -6.2130952000000015,
"LogP": 3.2916000000000016,
"Molecular Weight": 269.256,
"QED": 0.6797794019653396
} | C15H11NO4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[14*]c1ccco1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[14*]c1ccco1', ['14', '14']]] |
COc1ccc(C(N)=O)cc1-c1cccc2ccsc12 | {
"ESOL (logS)": -5.868536400000002,
"LogP": 3.6758000000000024,
"Molecular Weight": 283.35200000000003,
"QED": 0.7969041309063903
} | C16H13NO2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(N)=O', '[16*]c1cccc2ccsc12'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1cccc2ccsc12', ['16', '16']]] |
O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 | {
"ESOL (logS)": -9.511184600000004,
"LogP": 4.0782000000000025,
"Molecular Weight": 514.5030000000003,
"QED": 0.5130729190448585
} | C21H17F3N2O6S2 | ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1nc(-c2c[nH]c(C(=O)N3CCN(CC(C)(C)O)CC3)c2)cs1 | {
"ESOL (logS)": -5.742978,
"LogP": 1.9753199999999997,
"Molecular Weight": 348.47200000000004,
"QED": 0.8860960353994644
} | C17H24N4O2S | ['[14*]c1csc(C)n1', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC(C)(C)O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(C)(C)O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[14*]c1csc(C)n1', '[14*]c1cc([16*])c[nH]1', ['14', '16']]] |
COc1cc(C(=O)Nc2cccc(-n3cnnn3)c2)cc(OC)c1OC | {
"ESOL (logS)": -7.111646800000001,
"LogP": 1.9403999999999997,
"Molecular Weight": 355.35400000000016,
"QED": 0.7209660089063837
} | C17H17N5O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*]... |
CSc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1 | {
"ESOL (logS)": -8.835629000000004,
"LogP": 5.833900000000005,
"Molecular Weight": 444.5600000000001,
"QED": 0.4006789154279971
} | C25H24N4O2S | ['[11*]SC', '[10*]N1C(=O)c2n[nH]c([14*])c2C1c1ccccc1[16*]', '[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1ccon1'] | [['[8*]C(C)(C)C', '[10*]N1C(=O)c2n[nH]c([14*])c2C1c1ccccc1[16*]', ['8', '14']], ['[10*]N1C(=O)c2n[nH]c([14*])c2C1c1ccccc1[16*]', '[16*]c1ccc([16*])cc1', ['10', '16']], ['[11*]SC', '[10*]N1C(=O)c2n[nH]c([14*])c2C1c1ccccc1[16*]', ['11', '16']], ['[14*]c1ccon1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(C)c(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c1 | {
"ESOL (logS)": -6.131704600000001,
"LogP": 2.2979400000000005,
"Molecular Weight": 346.4520000000001,
"QED": 0.8533969954705819
} | C18H22N2O3S | ['[16*]c1cc(C)ccc1C', '[8*]C[8*]', '[9*]n1cc(S([12*])(=O)=O)ccc1=O', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[9*]n1cc(S([12*])(=O)=O)ccc1=O', ['5', '12']], ['[8*]C[8*]', '[9*]n1cc(S([12*])(=O)=O)ccc1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc(C)ccc1C', ['8', '16']]] |
COc1cc(/C=C/C(=O)/C=C/c2cc3c(cc2Br)OCO3)ccc1O | {
"ESOL (logS)": -8.282264600000003,
"LogP": 4.187700000000003,
"Molecular Weight": 403.2280000000001,
"QED": 0.7590788040419268
} | C19H15BrO5 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[7*]=CC(=O)C=[7*]', '[7*]=Cc1cc2c(cc1Br)OCO2'] | [['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc(O)c([16*])c1', '[7*]=CC(=O)C=[7*]', ['7', '7']], ['[7*]=CC(=O)C=[7*]', '[7*]=Cc1cc2c(cc1Br)OCO2', ['7', '7']]] |
CCC[NH2+][C@H](c1ccc(C2CC2)cc1)[C@@H]1CCS(=O)(=O)C1 | {
"ESOL (logS)": -7.2628114,
"LogP": 2.0132,
"Molecular Weight": 308.46700000000004,
"QED": 0.8738331039603313
} | C17H26NO2S+ | ['[4*]CCC', '[5*][NH2+][5*]', '[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[15*]C1CC1', '[15*][C@@H]1CCS(=O)(=O)C1'] | [['[4*]CCC', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[15*][C@@H]1CCS(=O)(=O)C1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[15*]C1CC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
Cn1c2c(c3c(N)ccc(Br)c31)COC2 | {
"ESOL (logS)": -2.8406972000000006,
"LogP": 2.5532000000000004,
"Molecular Weight": 267.126,
"QED": 0.7450070913553655
} | C11H11BrN2O | ['Cn1c2c(c3c(N)ccc(Br)c31)COC2'] | [] |
O=C1c2ccc3c4c(ccc(c24)C(=O)N1NC(=O)C(F)(F)F)CC3 | {
"ESOL (logS)": -3.7289456000000003,
"LogP": 2.1279000000000003,
"Molecular Weight": 334.25300000000004,
"QED": 0.8126747677162894
} | C16H9F3N2O3 | ['O=C1c2ccc3c4c(ccc(c24)C(=O)N1NC(=O)C(F)(F)F)CC3'] | [] |
CSc1nnc2c(n1)O[C@@H](c1cccc(F)c1)N(C(C)=O)c1ccccc1-2 | {
"ESOL (logS)": -5.716535000000002,
"LogP": 3.843700000000003,
"Molecular Weight": 382.42000000000013,
"QED": 0.6274569993188565
} | C19H15FN4O2S | ['[11*]SC', '[5*]N1c2ccccc2-c2nnc([14*])nc2O[C@H]1[13*]', '[16*]c1cccc(F)c1', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N1c2ccccc2-c2nnc([14*])nc2O[C@H]1[13*]', ['1', '5']], ['[11*]SC', '[5*]N1c2ccccc2-c2nnc([14*])nc2O[C@H]1[13*]', ['11', '14']], ['[5*]N1c2ccccc2-c2nnc([14*])nc2O[C@H]1[13*]', '[16*]c1cccc(F)c1', ['13', '16']]] |
COc1ccc2c(c1)-c1[nH]nc(NCc3c(C)cccc3Cl)c1C2 | {
"ESOL (logS)": -7.451875800000002,
"LogP": 4.5634200000000025,
"Molecular Weight": 339.8260000000001,
"QED": 0.5725897535517483
} | C19H18ClN3O | ['[3*]OC', '[14*]c1n[nH]c2c1Cc1ccc([16*])cc1-2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(C)cccc1Cl'] | [['[3*]OC', '[14*]c1n[nH]c2c1Cc1ccc([16*])cc1-2', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2c1Cc1ccc([16*])cc1-2', ['5', '14']], ['[4*]C[8*]', '[16*]c1c(C)cccc1Cl', ['8', '16']]] |
Cc1noc(CCCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)n1 | {
"ESOL (logS)": -6.606401400000001,
"LogP": 2.6416200000000005,
"Molecular Weight": 279.384,
"QED": 0.8993418712714769
} | C15H25N3O2 | ['[14*]c1nc(C)no1', '[1*]C(=O)CCC[8*]', '[5*]N[5*]', '[15*][C@@H]1CCC[C@@H](C)[C@@H]1C'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCC[C@@H](C)[C@@H]1C', ['5', '15']], ['[1*]C(=O)CCC[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
Cc1nc(Nc2ncc3c(n2)CC(C)CC3=O)nc2ccccc12 | {
"ESOL (logS)": -4.877278200000001,
"LogP": 3.2368200000000016,
"Molecular Weight": 319.368,
"QED": 0.7807773365134499
} | C18H17N5O | ['[14*]c1nc(C)c2ccccc2n1', '[5*]N[5*]', '[14*]c1ncc2c(n1)CC(C)CC2=O'] | [['[5*]N[5*]', '[14*]c1nc(C)c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)CC(C)CC2=O', ['5', '14']]] |
COC(=O)CC[C@H](NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@H](CCC(=O)OC)C(=O)OC)c1C)C(=O)N2)C(=O)OC | {
"ESOL (logS)": -13.4332724,
"LogP": 1.5734400000000006,
"Molecular Weight": 640.6460000000003,
"QED": 0.14032993249592463
} | C31H36N4O11 | ['[3*]OC', '[1*]C(=O)CC[C@H]([4*])C([1*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[7*]=C1C(=O)Nc2ccc([16*])cc21', '[7*]=Cc1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[C@@H]([4*])C([1*])=O', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)CC[C@H]([4*])C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[C@@H]([4*])C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[C@@H]([4*])C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[C@H]([4*])C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', ... |
CCN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21 | {
"ESOL (logS)": -3.4663836000000003,
"LogP": 1.7258,
"Molecular Weight": 343.408,
"QED": 0.7268651183476159
} | C17H17N3O3S | ['[7*]=C1C(=O)N(CC)c2ccccc21', '[7*]=C1SC(N2CCOCC2)=NC1=O'] | [['[7*]=C1C(=O)N(CC)c2ccccc21', '[7*]=C1SC(N2CCOCC2)=NC1=O', ['7', '7']]] |
COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(NC(=O)N/N=C\c3ccc([N+](=O)[O-])cc3)n2)cc1OC | {
"ESOL (logS)": -11.897602800000005,
"LogP": 5.545000000000005,
"Molecular Weight": 532.9440000000002,
"QED": 0.17213499783379313
} | C26H21ClN6O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[1*]C(=O)N/N=C\\c1ccc([N+](=O)[O-])cc1', '[3*]OC'] | [['[1*]C(=O)N/N=C\\c1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], [... |
CCCCCn1ncc2c(N)c(C(=O)N(C)C)cnc21 | {
"ESOL (logS)": -6.0516722000000005,
"LogP": 1.9055,
"Molecular Weight": 275.356,
"QED": 0.8454783489125671
} | C14H21N5O | ['[8*]CCCCC', '[9*]n1ncc2c(N)c([16*])cnc21', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2c(N)c([16*])cnc21', ['6', '16']], ['[8*]CCCCC', '[9*]n1ncc2c(N)c([16*])cnc21', ['8', '9']]] |
C[C@H](C1CC1)N1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13 | {
"ESOL (logS)": -4.950148200000001,
"LogP": 1.6419000000000001,
"Molecular Weight": 384.4760000000001,
"QED": 0.7350162521343049
} | C22H28N2O4 | ['[4*][C@@H]([8*])C', '[15*]C1CC1', '[5*]N1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc([16*])c(O)c13', '[6*]C(N)=O'] | [['[4*][C@@H]([8*])C', '[5*]N1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc([16*])c(O)c13', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc([16*])c(O)c13', ['6', '16']], ['[4*][C@@H]([8*])C', '[15*]C1CC1', ['8', '15']]] |
CCSc1ccc2c(c1)N(C[C@H](C)N)CC2 | {
"ESOL (logS)": -5.5818098,
"LogP": 2.508300000000001,
"Molecular Weight": 236.38399999999996,
"QED": 0.8145390990038825
} | C13H20N2S | ['[4*]CC', '[11*]S[11*]', '[5*]N1CCc2ccc([16*])cc21', '[4*]C[C@H](C)N'] | [['[4*]C[C@H](C)N', '[5*]N1CCc2ccc([16*])cc21', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[5*]N1CCc2ccc([16*])cc21', ['11', '16']]] |
COc1cccc2c(=O)c(C(=O)NCCc3ccccc3)cn(C)c12 | {
"ESOL (logS)": -6.882972200000001,
"LogP": 2.5196000000000005,
"Molecular Weight": 336.391,
"QED": 0.7787308865189281
} | C20H20N2O3 | ['[3*]OC', '[16*]c1cn(C)c2c([16*])cccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cn(C)c2c([16*])cccc2c1=O', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2c([16*])cccc2c1=O', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1cc2ccccc2o1 | {
"ESOL (logS)": -7.5720186000000025,
"LogP": 5.541700000000003,
"Molecular Weight": 389.7980000000001,
"QED": 0.43768607011005517
} | C21H12ClN3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[14*]c1nc2ncccc2o1', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']], ['[14*]c1nc2ncccc2o1', '[16*]c1ccc(Cl)c([16*])c1', ['14', '16']]] |
O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)c1ccc(F)c(C(F)(F)F)c1 | {
"ESOL (logS)": -12.727615800000004,
"LogP": 7.967100000000006,
"Molecular Weight": 584.8940000000002,
"QED": 0.23364682917551358
} | C28H17ClF8N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])([8*])C[8*]', '[16*]c1ccccc1', '[16*]c1cc([16*])cc(F)c1', '[8*]C(F)(F)F', '[14*]c1ccc(Cl)cn1', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C([8*])([8*])C[8*]', '[14*]c1ccc(Cl)cn1', ['8', '14']], ['[4*]C([8*])([8*])C[8*]', '[16*]c1cc([16*])cc(F)c1', ['8', '16']], ['[4*]C([8*])([8*])C[8*]', '[16*]... |
CCCCN(CC)C(=O)NCc1cnc(C)s1 | {
"ESOL (logS)": -7.352765,
"LogP": 2.783120000000001,
"Molecular Weight": 255.387,
"QED": 0.849240054950384
} | C12H21N3OS | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc(C)s1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
Cc1ccc(CNC(=O)C(=O)Nc2ccc(Br)nc2C)cc1 | {
"ESOL (logS)": -5.6867866000000005,
"LogP": 2.715840000000001,
"Molecular Weight": 362.2270000000001,
"QED": 0.6516126097675937
} | C16H16BrN3O2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)nc1C'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)nc1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
C[C@@H](/N=C(\S)Nc1ccccn1)c1cccc2ccccc12 | {
"ESOL (logS)": -6.659047400000002,
"LogP": 4.693700000000002,
"Molecular Weight": 307.4220000000001,
"QED": 0.4181636635484552
} | C18H17N3S | ['[5*]N/C(S)=N/[C@@H]([8*])C', '[14*]c1ccccn1', '[16*]c1cccc2ccccc12'] | [['[5*]N/C(S)=N/[C@@H]([8*])C', '[14*]c1ccccn1', ['5', '14']], ['[5*]N/C(S)=N/[C@@H]([8*])C', '[16*]c1cccc2ccccc12', ['8', '16']]] |
CCOC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1 | {
"ESOL (logS)": -8.871140400000002,
"LogP": 3.4570000000000025,
"Molecular Weight": 344.39200000000005,
"QED": 0.47979100402074826
} | C17H16N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '... |
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C | {
"ESOL (logS)": -11.024344200000003,
"LogP": 3.856640000000003,
"Molecular Weight": 563.6550000000002,
"QED": 0.378531838831345
} | C30H37N5O6 | ['[16*]c1c(C)noc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[8*][C@H](C)CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)noc1C', ['5', '16']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[8*][C@H]... |
CCN(C(=O)c1ccc(C(=O)N(C)C)cc1)c1ccc(F)cc1 | {
"ESOL (logS)": -6.629378000000001,
"LogP": 3.194200000000002,
"Molecular Weight": 314.36,
"QED": 0.8693532165533692
} | C18H19FN2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N(C)C', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(C)Nc1nc(C(F)(F)F)nc2ccccc12 | {
"ESOL (logS)": -4.823913600000001,
"LogP": 3.4689000000000014,
"Molecular Weight": 255.243,
"QED": 0.8924217172373224
} | C12H12F3N3 | ['[4*]C(C)C', '[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', '[8*]C(F)(F)F'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1nc([14*])c2ccccc2n1', ['8', '14']]] |
Cc1ccccc1-n1c(SCCCC#N)nnc1-c1cccnc1 | {
"ESOL (logS)": -8.5048712,
"LogP": 4.0336000000000025,
"Molecular Weight": 335.43600000000004,
"QED": 0.5023167754883511
} | C18H17N5S | ['[16*]c1ccccc1C', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]CCCC#N', '[16*]c1cccnc1'] | [['[4*]CCCC#N', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1cccnc1', ['14', '16']]] |
CC(C)C(=O)Nc1ccc(NC(=O)NCCO)cc1 | {
"ESOL (logS)": -5.6017276,
"LogP": 1.3949,
"Molecular Weight": 265.313,
"QED": 0.6482513686028057
} | C13H19N3O3 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCn1ncnc1[C@H](C)NC(=O)c1cn(CC)c2nc(C)ccc2c1=O | {
"ESOL (logS)": -6.360515400000001,
"LogP": 1.8272199999999998,
"Molecular Weight": 354.4140000000001,
"QED": 0.7541275324706979
} | C18H22N6O2 | ['[8*]CC', '[9*]n1ncnc1[14*]', '[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2ccc(C)nc21', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2ccc(C)nc21', ['6', '16']], ['[8*]CC', '[9*]n1ncnc1[14*]', ['8', '9']], ['[8*]CC', '[9*]n1cc([16*])c(=O)c2ccc(C)nc21', ['8', '9']], ['[4*][C@H]([8*])C', '[9*]n1ncnc1[14*]', ['8', '14']]] |
Cc1n[nH]c(C)c1CCc1cc(=O)n2ncc(-c3ccccc3)c2[nH]1 | {
"ESOL (logS)": -6.244335200000001,
"LogP": 2.8147400000000005,
"Molecular Weight": 333.39500000000004,
"QED": 0.6026049880322358
} | C19H19N5O | ['[16*]c1c(C)n[nH]c1C', '[8*]CC[8*]', '[14*]c1cc(=O)n2ncc([16*])c2[nH]1', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[14*]c1cc(=O)n2ncc([16*])c2[nH]1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1c(C)n[nH]c1C', ['8', '16']], ['[14*]c1cc(=O)n2ncc([16*])c2[nH]1', '[16*]c1ccccc1', ['16', '16']]] |
Cn1cc(CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cn1 | {
"ESOL (logS)": -5.671540200000001,
"LogP": 0.8257999999999995,
"Molecular Weight": 334.40100000000007,
"QED": 0.8467057159498745
} | C15H18N4O3S | ['[16*]c1cnn(C)c1', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2', ['5', '12']], ['[4*]CC[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CCOC1 | {
"ESOL (logS)": -5.587029200000002,
"LogP": 3.0160800000000014,
"Molecular Weight": 326.2740000000001,
"QED": 0.5080590037255872
} | C15H13F3N2O3 | ['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[7*]=C(O)C1CCOC1'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=C(O)C1CCOC1', ['7', '7']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN(C(=O)CNc1ccc(-n2cncn2)cc1)C1(C#N)CCCCC1 | {
"ESOL (logS)": -6.6655434000000024,
"LogP": 2.3640800000000004,
"Molecular Weight": 338.41500000000025,
"QED": 0.9041732325393507
} | C18H22N6O | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1', '[15*]C1(C#N)CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1(C#N)CCCCC1', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CS(=O)(=O)N1CCC(NC(=O)CCc2ccc(C#N)cc2)CC1 | {
"ESOL (logS)": -5.939240200000001,
"LogP": 1.0310800000000002,
"Molecular Weight": 335.42900000000014,
"QED": 0.8700337494085854
} | C16H21N3O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
CC(OCC1CCCO1)C(=O)NCc1cccc(Cl)c1 | {
"ESOL (logS)": -7.4626374,
"LogP": 2.5403000000000002,
"Molecular Weight": 297.78200000000004,
"QED": 0.8776090965583683
} | C15H20ClNO3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCn1cnnc1C1CCN(C(=O)c2cc(F)ccc2OC)CC1 | {
"ESOL (logS)": -6.084014800000001,
"LogP": 2.4655000000000005,
"Molecular Weight": 332.37900000000013,
"QED": 0.8628454482920593
} | C17H21FN4O2 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1[16*]', ['6', '16']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[9*]n1cnnc1[14*]', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
COc1cc(F)ccc1Oc1cc(Cl)ccc1C(=O)Nc1cc[nH]c(=O)c1 | {
"ESOL (logS)": -8.213426400000001,
"LogP": 4.220600000000002,
"Molecular Weight": 388.7820000000001,
"QED": 0.6853642136100011
} | C19H14ClFN2O4 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc[nH]c(=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc[nH]c(=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
O=C(NCCN1CCOCC1)Nc1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -4.817815000000001,
"LogP": 0.9115,
"Molecular Weight": 307.35000000000014,
"QED": 0.8650044176761593
} | C15H21N3O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']]] |
CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)N2CCC3(CC2)OCCO3)C(C)C)cc1 | {
"ESOL (logS)": -8.377283200000003,
"LogP": 1.7035000000000002,
"Molecular Weight": 453.5610000000004,
"QED": 0.6496405300838665
} | C21H31N3O6S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC([4*])C(C)C', '[5*]N1CCC2(CC1)OCCO2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])C(C)C', '[5*]N1CCC2(CC1)OCCO2', ['1', '5']], ['[1*]C(=O)CC([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
CCCNCc1ccc(-c2ccc(CN(Cc3cnc(C)cn3)C(=O)/C=C/c3ccccc3C)cc2)nc1 | {
"ESOL (logS)": -14.434390400000005,
"LogP": 5.897240000000006,
"Molecular Weight": 505.66600000000017,
"QED": 0.20307025616784277
} | C32H35N5O | ['[4*]CCC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cnc(C)cn1', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1C'] | [['[1*]C(=O)C=[7*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1C', ['7', '7']], ['[4*]C[8*]', '[14*]c1cnc(C)cn1', ['8', '14']... |
Cn1cccc1C(=O)N1CCC2(CCCN2c2ncccn2)CC1 | {
"ESOL (logS)": -4.3244682,
"LogP": 2.0903,
"Molecular Weight": 325.41600000000005,
"QED": 0.848300503939837
} | C18H23N5O | ['[14*]c1cccn1C', '[1*]C([6*])=O', '[5*]N1CCC2(CCCN2[5*])CC1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCCN2[5*])CC1', ['1', '5']], ['[5*]N1CCC2(CCCN2[5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']]] |
Oc1cc(Cl)c(Cl)cc1-n1cc(Cl)c(Cl)c1Cl | {
"ESOL (logS)": -5.870197600000002,
"LogP": 5.449900000000001,
"Molecular Weight": 331.413,
"QED": 0.7383192911400523
} | C10H4Cl5NO | ['[16*]c1cc(Cl)c(Cl)cc1O', '[9*]n1cc(Cl)c(Cl)c1Cl'] | [['[9*]n1cc(Cl)c(Cl)c1Cl', '[16*]c1cc(Cl)c(Cl)cc1O', ['9', '16']]] |
Cc1cnc(C(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cn1 | {
"ESOL (logS)": -4.936129600000001,
"LogP": 2.9236200000000014,
"Molecular Weight": 339.39500000000015,
"QED": 0.8416069428890798
} | C19H21N3O3 | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1ccc2c(c1)OCCCO2', ['13', '16']]] |
COc1ccc(Br)cc1C(O)CCC(N)=O | {
"ESOL (logS)": -6.103132199999999,
"LogP": 1.7565999999999995,
"Molecular Weight": 288.141,
"QED": 0.8667166309798803
} | C11H14BrNO3 | ['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', '[8*]C(O)CCC(N)=O'] | [['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[8*]C(O)CCC(N)=O', '[16*]c1ccc(Br)cc1[16*]', ['8', '16']]] |
Cc1ccsc1/C=C(\C(=O)NCc1cccnc1)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -8.6118694,
"LogP": 3.582720000000002,
"Molecular Weight": 398.5090000000001,
"QED": 0.6440837371714847
} | C20H18N2O3S2 | ['[7*]=Cc1sccc1C', '[1*]C(=O)C(=[7*])S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C(=[7*])S(=O)(=O)c1ccccc1', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=Cc1sccc1C', '[1*]C(=O)C(=[7*])S(=O)(=O)c1ccccc1', ['7', '7']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.