smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1c(N(Cc2ccc(C(F)(F)F)c(F)c2)S(=O)(=O)c2ccccc2)nc2ccc(F)cn12 | {
"ESOL (logS)": -9.622153800000003,
"LogP": 5.335220000000004,
"Molecular Weight": 481.4460000000001,
"QED": 0.362069753188387
} | C22H16F5N3O2S | ['[14*]c1nc2ccc(F)cn2c1C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1nc2ccc(F)cn2c1C', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
CCCNc1cnn(-c2nc3ccccc3[nH]2)c(=O)c1Cl | {
"ESOL (logS)": -5.8492516000000006,
"LogP": 2.5841000000000003,
"Molecular Weight": 303.75300000000004,
"QED": 0.7765373005851824
} | C14H14ClN5O | ['[4*]CCC', '[5*]N[5*]', '[9*]n1ncc([16*])c(Cl)c1=O', '[14*]c1nc2ccccc2[nH]1'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc([16*])c(Cl)c1=O', ['5', '16']], ['[9*]n1ncc([16*])c(Cl)c1=O', '[14*]c1nc2ccccc2[nH]1', ['9', '14']]] |
CC(=O)O[C@H]1[C@@H](n2ccnn2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -9.992840800000007,
"LogP": 5.904100000000007,
"Molecular Weight": 504.71900000000034,
"QED": 0.47431231241196936
} | C31H44N4O2 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([15*])[C@@H]([15*])C[C@@H]32)C1', '[9*]n1ccnn1', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([15*])[C@@H]([15*])C[C@@H]32)C1', ['3', '15']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[15*][C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([15*])[C@@H]([15*])C[C@@H]32)C... |
CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 | {
"ESOL (logS)": -6.576376600000001,
"LogP": 2.3442999999999996,
"Molecular Weight": 315.398,
"QED": 0.8309395597231113
} | C16H17N3O2S | ['[5*]NC', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[11*]SC'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[14*]c1ncccc1[16*]', ['11', '14']]] |
COC(=O)c1ccc(C(=O)Nc2c[nH]nc2C)s1 | {
"ESOL (logS)": -4.388490399999999,
"LogP": 1.8185199999999997,
"Molecular Weight": 265.294,
"QED": 0.8289655571249789
} | C11H11N3O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c[nH]nc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c[nH]nc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']]] |
NC(=O)C1CN(C2CCCCc3ccccc32)CCO1 | {
"ESOL (logS)": -3.7903827999999997,
"LogP": 1.6401999999999992,
"Molecular Weight": 274.36400000000003,
"QED": 0.8341571965833963
} | C16H22N2O2 | ['[6*]C(N)=O', '[13*]C1CN(C2CCCCc3ccccc32)CCO1'] | [['[6*]C(N)=O', '[13*]C1CN(C2CCCCc3ccccc32)CCO1', ['6', '13']]] |
Cc1occc1C(=O)NCc1coc(-c2cccs2)n1 | {
"ESOL (logS)": -6.229381200000001,
"LogP": 3.2345200000000016,
"Molecular Weight": 288.328,
"QED": 0.7999091460243389
} | C14H12N2O3S | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 | {
"ESOL (logS)": -5.9055556000000005,
"LogP": 2.2839,
"Molecular Weight": 311.403,
"QED": 0.8003450037438339
} | C15H21NO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCC(C)CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
CC(C)(C)OC(=O)N1CCC(NCC(=O)c2ccco2)CC1 | {
"ESOL (logS)": -5.860325600000001,
"LogP": 2.4514000000000005,
"Molecular Weight": 308.3780000000001,
"QED": 0.8650807726337777
} | C16H24N2O4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]CC([6*])=O', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
C/C(=C\CC[C@]1(C)C=Cc2c(O)cc(C)cc2O1)C/C=C\C(C)(C)O | {
"ESOL (logS)": -9.417800400000004,
"LogP": 5.308620000000006,
"Molecular Weight": 342.4790000000001,
"QED": 0.6889451286764228
} | C22H30O3 | ['[7*]=CCC(=[7*])C', '[7*]=CCC[8*]', '[13*][C@]1(C)C=Cc2c(O)cc(C)cc2O1', '[7*]=CC(C)(C)O'] | [['[7*]=CCC(=[7*])C', '[7*]=CCC[8*]', ['7', '7']], ['[7*]=CCC(=[7*])C', '[7*]=CC(C)(C)O', ['7', '7']], ['[7*]=CCC[8*]', '[13*][C@]1(C)C=Cc2c(O)cc(C)cc2O1', ['8', '13']]] |
O=C(C[NH+]1CCN(Cc2ccccc2)CC1)Nc1cccc(C(=O)N2CCCC2)c1 | {
"ESOL (logS)": -7.271669600000002,
"LogP": 1.2618000000000016,
"Molecular Weight": 407.5380000000003,
"QED": 0.7582051755897039
} | C24H31N4O2+ | ['[1*]C(=O)C[4*]', '[5*]N1CC[NH+]([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8... |
Cc1cc(CC(=O)NCCNc2cccc(F)c2C#N)no1 | {
"ESOL (logS)": -6.8040138,
"LogP": 1.7645999999999997,
"Molecular Weight": 302.309,
"QED": 0.7934827135840099
} | C15H15FN4O2 | ['[14*]c1cc(C)on1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1C#N'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1C#N', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
C=C1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)c2c(N)ncnc21 | {
"ESOL (logS)": -1.8774448000000001,
"LogP": -0.8194999999999997,
"Molecular Weight": 290.279,
"QED": 0.6172498437111066
} | C13H14N4O4 | ['[13*][C@@H]1O[C@H]([13*])[C@@H](O)C1=C', '[8*]CO', '[9*]n1ccc(=O)c2c(N)ncnc21'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)C1=C', ['8', '13']], ['[9*]n1ccc(=O)c2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)C1=C', ['9', '13']]] |
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCCN2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O | {
"ESOL (logS)": -11.4354074,
"LogP": 2.6220000000000048,
"Molecular Weight": 699.9269999999999,
"QED": 0.14003822186052825
} | C36H65N3O10 | ['[8*]CC', '[3*]O/N=C1\\[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H]([13*])[C@@](C)(O)[C@H](O)[C@H]1C', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[3*]OC', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[3*]OC', '[3*]O/N=C1\\[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H]([13*])[C@@](C)(O)[C@H](O)[C@H]1C', ['3', '4']], ['[3*]O/N=C1\\[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H]([13*])[C@@](C)(O)[C@H](O)[C@H]1C', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@... |
COc1ccc(CC2CNCCN2C(=O)OC(C)(C)C)cc1 | {
"ESOL (logS)": -5.1710752,
"LogP": 2.4466,
"Molecular Weight": 306.406,
"QED": 0.9317379174918539
} | C17H26N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[5*]N1CCNCC1[13*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCNCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[5*]N1CCNCC1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1sc2cc1C1=C(CCC1)c1cc(sc1C)C(=O)[C@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC2=O | {
"ESOL (logS)": -31.34963659999999,
"LogP": 4.813539999999984,
"Molecular Weight": 1764.372,
"QED": 0.04551164017364902
} | C90H142N18O14S2 | ['[13*][C@@H]1NC(=O)c2cc(c(C)s2)C2=C(CCC2)c2cc(sc2C)C(=O)[C@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[8*]C(C)C', '[8*]CCCCN', '[8*]C(C)C', '[8*]CC... | [['[8*]C(C)C', '[13*][C@@H]1NC(=O)c2cc(c(C)s2)C2=C(CCC2)c2cc(sc2C)C(=O)[C@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]CCCCN', '[13... |
CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccco2)c1 | {
"ESOL (logS)": -6.3166736000000006,
"LogP": 1.8869000000000005,
"Molecular Weight": 309.343,
"QED": 0.7882387496780258
} | C14H15NO5S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['8', '16']]] |
CN1CCCC(CN2CCN(Cc3ccc(-c4ccc(-c5nc6cc(F)ccc6[nH]5)cc4)cc3)CC2)C1 | {
"ESOL (logS)": -10.497606400000004,
"LogP": 5.495400000000005,
"Molecular Weight": 497.66200000000026,
"QED": 0.3820837332122566
} | C31H36FN5 | ['[15*]C1CCCN(C)C1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cc(F)ccc2[nH]1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCN(C)C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2cc(F)ccc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16... |
CCNC(=O)c1ccc(SC[C@H](C)C(=O)[O-])nn1 | {
"ESOL (logS)": -5.295343599999999,
"LogP": -0.2956000000000001,
"Molecular Weight": 268.3179999999999,
"QED": 0.7119705632738679
} | C11H14N3O3S- | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', '[11*]S[11*]', '[4*]C[C@H](C)C(=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H](C)C(=O)[O-]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']]] |
CN1CCOC(C(=O)Nc2nc(-c3ccccc3F)n[nH]2)C1 | {
"ESOL (logS)": -4.0452775999999995,
"LogP": 0.8798999999999998,
"Molecular Weight": 305.31300000000005,
"QED": 0.8793522053986982
} | C14H16FN5O2 | ['[13*]C1CN(C)CCO1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1CN(C)CCO1', ['6', '13']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1F', ['14', '16']]] |
CNC(=O)CNc1ccc(S(=O)(=O)C(F)F)cc1 | {
"ESOL (logS)": -5.39904,
"LogP": 0.8408000000000001,
"Molecular Weight": 278.28,
"QED": 0.8366580996417537
} | C10H12F2N2O3S | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)C(F)F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)C(F)F)cc1', ['5', '16']]] |
O=[O+][O-] | {
"ESOL (logS)": 0.7012786000000001,
"LogP": -1.122,
"Molecular Weight": 47.997,
"QED": 0.1975562574309961
} | O3 | ['O=[O+][O-]'] | [] |
N#Cc1c(OCc2ccccc2)nc(SCc2ccccc2)nc1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -11.562733200000004,
"LogP": 6.539980000000005,
"Molecular Weight": 443.95900000000006,
"QED": 0.23951054609669403
} | C25H18ClN3OS | ['[14*]c1nc([14*])c(C#N)c([14*])n1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c(C#N)c([14*])n1', ['3', '14']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])c(C#N)c([14*])n1', ['11', '14']], ['[14*]c1nc([14... |
CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)N3C)nn2-c2ccccc2)c1 | {
"ESOL (logS)": -8.561570200000002,
"LogP": 3.4539000000000017,
"Molecular Weight": 403.4860000000001,
"QED": 0.6616014200631197
} | C23H25N5O2 | ['[8*]CCC', '[16*]c1cccc([16*])c1', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CNC(=O)N1C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[13*][C@@H]1CNC(=O)N1C', ['6', '13']], ['[8*]CCC', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1cccc([16*])c1', [... |
Cc1cccc(OCCC(=O)Nc2cccc(N)c2)c1C | {
"ESOL (logS)": -7.047767,
"LogP": 3.293240000000001,
"Molecular Weight": 284.35900000000004,
"QED": 0.8279995863502897
} | C17H20N2O2 | ['[16*]c1cccc(C)c1C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1cccc(N)c1'] | [['[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(C)c1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(N)c1', ['5', '16']]] |
Cc1ccccc1-c1ccc(N)cc1 | {
"ESOL (logS)": -3.6280334000000005,
"LogP": 3.2442200000000003,
"Molecular Weight": 183.254,
"QED": 0.6746642883886572
} | C13H13N | ['[16*]c1ccccc1C', '[16*]c1ccc(N)cc1'] | [['[16*]c1ccccc1C', '[16*]c1ccc(N)cc1', ['16', '16']]] |
CCOC(=O)c1c(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)sc2c1CCCC2 | {
"ESOL (logS)": -7.012004600000004,
"LogP": 3.125440000000002,
"Molecular Weight": 457.5770000000003,
"QED": 0.31872578786290107
} | C22H23N3O4S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCCC2', '[7*]=Cc1cc(C)n([9*])c1C', '[7*]=C1C(=O)NC(=S)NC1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCCC2', ['6', '16']], ['[7*]=Cc1cc(C)n([9*])c1C', '[7*]=C1C(=O)NC(=S)NC1=O', ['7', '7']], ['[7*]=Cc1cc(C)n([9*])c1C', '[14*]c1sc2c(c1[16*])CCCC2', ['9', '14']]] |
CC1CCCN(C(=O)C2CCC(=O)N(C)C2c2ccccc2)C1 | {
"ESOL (logS)": -4.935857800000001,
"LogP": 2.8546000000000014,
"Molecular Weight": 314.42900000000003,
"QED": 0.8420076005656361
} | C19H26N2O2 | ['[5*]N1CCCC(C)C1', '[1*]C([6*])=O', '[13*]C1C([15*])CCC(=O)N1C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1C([15*])CCC(=O)N1C', ['6', '15']], ['[13*]C1C([15*])CCC(=O)N1C', '[16*]c1ccccc1', ['13', '16']]] |
COc1cc[nH]c(=NS(=O)(=O)c2ccc(Cl)cc2F)c1 | {
"ESOL (logS)": -5.0861962,
"LogP": 2.1054000000000004,
"Molecular Weight": 316.741,
"QED": 0.9423188763181475
} | C12H10ClFN2O3S | ['[3*]OC', '[16*]c1cc[nH]c(=NS(=O)(=O)c2ccc(Cl)cc2F)c1'] | [['[3*]OC', '[16*]c1cc[nH]c(=NS(=O)(=O)c2ccc(Cl)cc2F)c1', ['3', '16']]] |
Cc1c(CN2CCc3c(c(=O)n(CCN(C)CCc4ccccn4)c(=O)n3Cc3c(F)cccc3F)C2)sc2ccccc12 | {
"ESOL (logS)": -13.671724600000003,
"LogP": 4.987420000000004,
"Molecular Weight": 615.7500000000001,
"QED": 0.2217499575431991
} | C34H35F2N5O2S | ['[14*]c1sc2ccccc2c1C', '[4*]C[8*]', '[5*]N1CCc2c(c(=O)n([9*])c(=O)n2[9*])C1', '[4*]CC[8*]', '[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1ccccn1', '[8*]C[8*]', '[16*]c1c(F)cccc1F'] | [['[4*]C[8*]', '[5*]N1CCc2c(c(=O)n([9*])c(=O)n2[9*])C1', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCc2c(c(=O)n([9*])c(=O)n2[9*])C1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCc2c(c(=O)n([9*])c(=O)n2[9*])C1', ['8', '9']], ['[4*]C[8*]', '[14*]c1s... |
CCCCN(CCCC)CC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1.Cl | {
"ESOL (logS)": -16.8319074,
"LogP": 8.8106,
"Molecular Weight": 575.0370000000001,
"QED": 0.23246570394406624
} | C29H33ClF6N2O | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CC([8*])O', '[14*]c1cc([16*])cc([14*])n1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', 'Cl'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[14*]c1cc([16*])cc([14*])n1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*... |
Cn1cc(-c2cccc(CNc3ncnc4oncc34)c2)cn1 | {
"ESOL (logS)": -5.8283918,
"LogP": 2.6304000000000007,
"Molecular Weight": 306.329,
"QED": 0.6239374831728998
} | C16H14N6O | ['[16*]c1cnn(C)c1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncnc2oncc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2oncc12', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1cnn(C)c1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
COc1ccccc1C1(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)CCOCC1 | {
"ESOL (logS)": -7.654121200000003,
"LogP": 2.9220000000000015,
"Molecular Weight": 430.52600000000024,
"QED": 0.7884651485422597
} | C22H26N2O5S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[15*]C1([15*])CCOCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCCS1(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCCS1(=O)=O', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccccc1[16*]', ['15', '16']]... |
COCCNCc1nc(C(=O)N2CCN(C(C)C)CC2)co1 | {
"ESOL (logS)": -6.845851600000001,
"LogP": 0.5768000000000013,
"Molecular Weight": 310.3980000000001,
"QED": 0.7428665888364191
} | C15H26N4O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', ... |
CC(C)C(CNc1cc(Nc2cccc(Cl)c2)nc2c(/C=C3\NC(=O)NC3=O)cnn12)N(C)C | {
"ESOL (logS)": -10.044412200000002,
"LogP": 3.3047000000000013,
"Molecular Weight": 482.9760000000002,
"QED": 0.28734695227810825
} | C23H27ClN8O2 | ['[4*]CC([4*])C(C)C', '[5*]N[5*]', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', '[5*]N[5*]', '[16*]c1cccc(Cl)c1', '[7*]=C1NC(=O)NC1=O', '[5*]N(C)C'] | [['[4*]CC([4*])C(C)C', '[5*]N(C)C', ['4', '5']], ['[4*]CC([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])cc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[7*]=Cc1cnn2c([14*])cc([14*])nc12', '[7*]=... |
COc1ccccc1C(=O)NC(=O)CSc1nnc(SC)s1 | {
"ESOL (logS)": -7.3497882,
"LogP": 2.3173000000000004,
"Molecular Weight": 355.466,
"QED": 0.7964195530554193
} | C13H13N3O3S3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[11*]SC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']], ['[11*]SC', '[14*]c1nnc([14... |
COc1cc(C)c(NC(=O)CNC(C)=O)cc1OC | {
"ESOL (logS)": -5.479737999999999,
"LogP": 1.0868199999999995,
"Molecular Weight": 266.29699999999997,
"QED": 0.8359767420505583
} | C13H18N2O4 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(C)cc1[16*]', ['5', '16']]] |
CC(=O)N[C@@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1N | {
"ESOL (logS)": -8.716611200000003,
"LogP": 4.158700000000002,
"Molecular Weight": 497.5210000000002,
"QED": 0.4904908274152425
} | C26H26F3N5O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[15*][C@H]1C[C@@H](N)[C@H]([15*])[C@@H](C)C1', '[16*]c1ccncc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(F)c([14*])n1', '[16*]c1c(F)cccc1F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1C[C@@H](N)[C@H]([15*])[C@@H](C)C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc(F)c([14*])n1', ['6', '14']], ['[14*]c1ccc(F)c([14*])n1', '[16*]c1c(F)cccc1F', ... |
CN1C(=O)/C(=N\Nc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21 | {
"ESOL (logS)": -5.4297498000000015,
"LogP": 3.6206000000000014,
"Molecular Weight": 348.18900000000014,
"QED": 0.8435409432404947
} | C16H11Cl2N3O2 | ['CN1C(=O)/C(=N\\Nc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21'] | [] |
CC[NH+](C)[C@@H](C)C(=O)NCc1ccccc1Cl | {
"ESOL (logS)": -5.4817268,
"LogP": 0.8793000000000004,
"Molecular Weight": 255.76899999999998,
"QED": 0.804829084362648
} | C13H20ClN2O+ | ['[4*]CC', '[5*][NH+]([5*])C', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*][NH+]([5*])C', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
NCCCCCCCNC(=O)Cc1ncc(C(F)(F)F)cc1Cl | {
"ESOL (logS)": -10.443831000000001,
"LogP": 3.3217000000000017,
"Molecular Weight": 351.79999999999995,
"QED": 0.6705099820483964
} | C15H21ClF3N3O | ['[4*]CCCCCCCN', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1ncc([16*])cc1Cl', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCN', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ncc([16*])cc1Cl', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])cc1Cl', ['8', '16']]] |
COc1ccc2c(c1)C(=O)c1c-2c(=O)c2ccccc2n1C | {
"ESOL (logS)": -3.8599522000000004,
"LogP": 2.7585000000000006,
"Molecular Weight": 291.30600000000004,
"QED": 0.5415883029208782
} | C18H13NO3 | ['[3*]OC', '[16*]c1ccc2c(c1)C(=O)c1c-2c(=O)c2ccccc2n1C'] | [['[3*]OC', '[16*]c1ccc2c(c1)C(=O)c1c-2c(=O)c2ccccc2n1C', ['3', '16']]] |
Cc1ccccc1S(=O)(=O)CC(=O)Nc1cccc(Cl)c1C | {
"ESOL (logS)": -6.753154800000001,
"LogP": 3.3692400000000013,
"Molecular Weight": 337.8280000000001,
"QED": 0.9299230051783053
} | C16H16ClNO3S | ['[1*]C(=O)CS(=O)(=O)c1ccccc1C', '[5*]N[5*]', '[16*]c1cccc(Cl)c1C'] | [['[1*]C(=O)CS(=O)(=O)c1ccccc1C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']]] |
COCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1 | {
"ESOL (logS)": -5.875726800000001,
"LogP": 1.55088,
"Molecular Weight": 304.302,
"QED": 0.6490748014775236
} | C15H16N2O5 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C1=C(C)OC(N)=C(C#N)C1[15*]', '[14*]c1ccco1'] | [['[1*]C(=O)C1=C(C)OC(N)=C(C#N)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[14*]c1ccco1', '[1*]C(=O)C1=C(C)OC(N)=C(C#N)C1[15*]', ['14', '15']]] |
COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](OC)C[C@H]4[C@@H](C2)N(C)CC[C@]314 | {
"ESOL (logS)": -3.8292544000000004,
"LogP": 1.3499999999999999,
"Molecular Weight": 331.41200000000015,
"QED": 0.8865312188973322
} | C19H25NO4 | ['[3*]OC', '[15*][C@@H]1C[C@H]2[C@H]3Cc4ccc([16*])c5c4[C@@]2(CCN3C)[C@@H](O5)[C@H]1O', '[3*]OC'] | [['[3*]OC', '[15*][C@@H]1C[C@H]2[C@H]3Cc4ccc([16*])c5c4[C@@]2(CCN3C)[C@@H](O5)[C@H]1O', ['3', '15']], ['[3*]OC', '[15*][C@@H]1C[C@H]2[C@H]3Cc4ccc([16*])c5c4[C@@]2(CCN3C)[C@@H](O5)[C@H]1O', ['3', '16']]] |
CCC(C(=O)Nc1nnc(C=Cc2ccco2)s1)N1CCCC1=O | {
"ESOL (logS)": -7.6295844000000015,
"LogP": 2.641000000000001,
"Molecular Weight": 346.4120000000002,
"QED": 0.8684907308574432
} | C16H18N4O3S | ['[1*]C(=O)C([8*])CC', '[5*]N[5*]', '[7*]=Cc1nnc([14*])s1', '[7*]=Cc1ccco1', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C([8*])CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[7*]=Cc1nnc([14*])s1', ['5', '14']], ['[7*]=Cc1nnc([14*])s1', '[7*]=Cc1ccco1', ['7', '7']], ['[1*]C(=O)C([8*])CC', '[10*]N1CCCC1=O', ['8', '10']]] |
O=C1CCC(N2C(=O)c3ccc(CNC(=O)Nc4cccc(Cl)c4)cc3C2=O)C(=O)N1 | {
"ESOL (logS)": -6.304853600000001,
"LogP": 2.0629000000000004,
"Molecular Weight": 440.84300000000013,
"QED": 0.6274910071717293
} | C21H17ClN4O5 | ['[15*]C1CCC(=O)NC1=O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', ['8', '16']], ['[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[15*]C1CCC(=O)NC1=O', ['10', '15']]] |
COC(=O)[C@@H](NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)C1C=Nc2ccccc21 | {
"ESOL (logS)": -7.287692400000002,
"LogP": -0.8073999999999983,
"Molecular Weight": 509.4120000000002,
"QED": 0.21871388678321133
} | C20H24N5O9P | ['[3*]OC', '[1*]C(=O)[C@@H](NP(=O)(O)O[3*])C1C=Nc2ccccc21', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', '[9*]n1ccc(N)nc1=O'] | [['[1*]C(=O)[C@@H](NP(=O)(O)O[3*])C1C=Nc2ccccc21', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H](NP(=O)(O)O[3*])C1C=Nc2ccccc21', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', ['8', '13']], ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', ['9', '13']]] |
CCC[NH+](CC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)N1CCNC1=O | {
"ESOL (logS)": -7.521823000000001,
"LogP": 0.7785999999999995,
"Molecular Weight": 388.27500000000026,
"QED": 0.6457750741794758
} | C16H21Cl2N4O3+ | ['[4*]CCC', '[5*][NH+]([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', '[1*]C(=O)C[4*]', '[10*]N1CCNC1=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[10*]N1CCNC1=O', ['1', '10']], ['[4*]CCC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']]] |
C#CCN1CCC2=C(C1)c1c(OC(=O)C(C)CCN3CCCCC3C)cc(C(C)C(C)CCCCC)cc1OC2(C)C.Cl.Cl | {
"ESOL (logS)": -18.038033600000002,
"LogP": 8.919600000000003,
"Molecular Weight": 649.7880000000004,
"QED": 0.09794180505367828
} | C37H58Cl2N2O3 | ['[4*]CC#C', '[5*]N1CCC2=C(C1)c1c([16*])cc([16*])cc1OC2(C)C', '[3*]O[3*]', '[1*]C(=O)C(C)CC[4*]', '[5*]N1CCCCC1C', '[8*]C(C)C(C)CCCCC', 'Cl', 'Cl'] | [['[1*]C(=O)C(C)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[5*]N1CCC2=C(C1)c1c([16*])cc([16*])cc1OC2(C)C', ['3', '16']], ['[4*]CC#C', '[5*]N1CCC2=C(C1)c1c([16*])cc([16*])cc1OC2(C)C', ['4', '5']], ['[1*]C(=O)C(C)CC[4*]', '[5*]N1CCCCC1C', ['4', '5']], ['[8*]C(C)C(C)CCCCC', '[5*]N1CCC2=C(C1)c1c([16*])cc([16*])cc1OC... |
C[C@@]12CCC[C@@](C)(CO)[C@H]1CC[C@]13C[C@H](CC[C@@H]21)[C@@H](C(=O)O)C3 | {
"ESOL (logS)": -5.621144600000003,
"LogP": 4.092400000000003,
"Molecular Weight": 320.473,
"QED": 0.8053632826443984
} | C20H32O3 | ['[15*][C@H]1C[C@]23CC[C@H]4[C@@](C)(CCC[C@]4([15*])C)[C@@H]2CC[C@H]1C3', '[8*]CO', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@H]1C[C@]23CC[C@H]4[C@@](C)(CCC[C@]4([15*])C)[C@@H]2CC[C@H]1C3', ['6', '15']], ['[8*]CO', '[15*][C@H]1C[C@]23CC[C@H]4[C@@](C)(CCC[C@]4([15*])C)[C@@H]2CC[C@H]1C3', ['8', '15']]] |
CC[C@]1(N)C[C@@H]1c1ccc(Br)cc1 | {
"ESOL (logS)": -4.594549800000001,
"LogP": 3.0439000000000016,
"Molecular Weight": 240.14399999999998,
"QED": 0.8442198945228747
} | C11H14BrN | ['[8*]CC', '[15*][C@H]1C[C@]1([15*])N', '[16*]c1ccc(Br)cc1'] | [['[8*]CC', '[15*][C@H]1C[C@]1([15*])N', ['8', '15']], ['[15*][C@H]1C[C@]1([15*])N', '[16*]c1ccc(Br)cc1', ['15', '16']]] |
O=C(O)c1cccc(Cc2ccc3[nH]ccc3c2)c1 | {
"ESOL (logS)": -5.597814000000001,
"LogP": 3.456900000000002,
"Molecular Weight": 251.28500000000003,
"QED": 0.7486154837759363
} | C16H13NO2 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[16*]c1ccc2[nH]ccc2c1'] | [['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc2[nH]ccc2c1', ['8', '16']]] |
CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1N1CCOCC1 | {
"ESOL (logS)": -10.604277200000006,
"LogP": 5.310200000000005,
"Molecular Weight": 424.9760000000003,
"QED": 0.5561418072006412
} | C24H29ClN4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', '[5*]N1CCOCC1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C[8*]... |
COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCc3ccc(F)cc3)cc2)ccc1OCc1ccc(F)cc1 | {
"ESOL (logS)": -16.7199218,
"LogP": 7.869000000000007,
"Molecular Weight": 554.5890000000003,
"QED": 0.10969525531567234
} | C34H28F2O5 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(=O)C=[7*]', '[7*]=CC(=[7*])O', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(=O)C=[7*]', ['7', '7']], ['... |
Cc1nc2c(c(C)c1CC(=O)N1CCC(C)CC1)c(=O)[nH]n2C | {
"ESOL (logS)": -4.0097582,
"LogP": 1.6794399999999998,
"Molecular Weight": 316.405,
"QED": 0.9161008489402102
} | C17H24N4O2 | ['[16*]c1c(C)nc2c(c1C)c(=O)[nH]n2C', '[1*]C(=O)C[8*]', '[5*]N1CCC(C)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc2c(c1C)c(=O)[nH]n2C', ['8', '16']]] |
COCO[C@@H]1C(=O)O[C@H]2O[C@@]34CCCC35[C@@H](C[C@@H](C(C)(C)C)[C@]125)OC4=O | {
"ESOL (logS)": -4.988307,
"LogP": 1.7754999999999996,
"Molecular Weight": 366.41000000000014,
"QED": 0.5562050056747777
} | C19H26O7 | ['[3*]OCOC', '[15*][C@@H]1C[C@H]2OC(=O)[C@]34CCCC23[C@@]12[C@@H](OC(=O)[C@H]2[15*])O4', '[8*]C(C)(C)C'] | [['[3*]OCOC', '[15*][C@@H]1C[C@H]2OC(=O)[C@]34CCCC23[C@@]12[C@@H](OC(=O)[C@H]2[15*])O4', ['3', '15']], ['[8*]C(C)(C)C', '[15*][C@@H]1C[C@H]2OC(=O)[C@]34CCCC23[C@@]12[C@@H](OC(=O)[C@H]2[15*])O4', ['8', '15']]] |
O=C(NC1CCCC1)c1nn(-c2ccccc2)c2ccccc2c1=O | {
"ESOL (logS)": -5.723627200000001,
"LogP": 3.0581000000000014,
"Molecular Weight": 333.39100000000013,
"QED": 0.8010593511540519
} | C20H19N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[9*]n1nc([14*])c(=O)c2ccccc21', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(=O)c2ccccc21', ['6', '14']], ['[9*]n1nc([14*])c(=O)c2ccccc21', '[16*]c1ccccc1', ['9', '16']]] |
O=C(c1cccc(F)c1Br)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2 | {
"ESOL (logS)": -7.660189400000002,
"LogP": 4.684000000000003,
"Molecular Weight": 459.23700000000014,
"QED": 0.6264710289269437
} | C19H15BrF4N2O2 | ['[1*]C([6*])=O', '[16*]c1cccc(F)c1Br', '[5*]N1CC2CC([15*])C1C2', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CC2CC([15*])C1C2', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CC2CC([15*])C1C2', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1Br', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
CC(Sc1nncs1)C(=O)Nc1ccc(F)cc1N | {
"ESOL (logS)": -5.6204626,
"LogP": 2.3787,
"Molecular Weight": 298.36800000000005,
"QED": 0.6688327876420816
} | C11H11FN4OS2 | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nncs1', '[5*]N[5*]', '[16*]c1ccc(F)cc1N'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1N', ['5', '16']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc2ccccc12 | {
"ESOL (logS)": -8.664072200000003,
"LogP": 4.6334000000000035,
"Molecular Weight": 419.52100000000013,
"QED": 0.565303839066155
} | C26H29NO4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1[15*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[1*]C(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1[15*]', '[16*]c1cccc2ccccc12', ['15', '16']]] |
Cn1c(COC(=O)c2cnc(C3CCCO3)s2)nnc1C1CC1 | {
"ESOL (logS)": -6.570511200000001,
"LogP": 2.357500000000001,
"Molecular Weight": 334.40100000000007,
"QED": 0.7811005561631965
} | C15H18N4O3S | ['[14*]c1nnc([14*])n1C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']], ['[14*]c1nnc([14*])n1C', '[15*]C1CC1', ['14', '15']]] |
COc1cccc(C(=O)Nc2nnc(-c3cc(C)nn3C)o2)c1 | {
"ESOL (logS)": -5.4994,
"LogP": 2.03942,
"Molecular Weight": 313.317,
"QED": 0.7916796200131521
} | C15H15N5O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[14*]c1cc(C)nn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1cc(C)nn1C', ['14', '14']]] |
FC(F)Oc1ccc(-c2ccnc3cc(-c4cccnc4)nn23)cc1OCC1CC1 | {
"ESOL (logS)": -10.210684600000004,
"LogP": 4.848500000000004,
"Molecular Weight": 408.4080000000002,
"QED": 0.4375624403434507
} | C22H18F2N4O2 | ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc2nccc([14*])n2n1', '[16*]c1cccnc1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1cc2nccc([14*])n2n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[14*]c1cc2nccc([14*])n2n1', '[16*]c1cccn... |
Cc1csc(CNC(=O)NCC(O)c2cccc(Cl)c2)n1 | {
"ESOL (logS)": -6.759853800000001,
"LogP": 2.6377200000000007,
"Molecular Weight": 325.8210000000001,
"QED": 0.7908268523348927
} | C14H16ClN3O2S | ['[14*]c1nc(C)cs1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[4*]CC([8*])O', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
O=c1c(O)c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2)c(O)c1O | {
"ESOL (logS)": -4.524097000000001,
"LogP": 2.9088000000000003,
"Molecular Weight": 338.31500000000005,
"QED": 0.49020130764966174
} | C19H14O6 | ['[16*]c1cc([16*])c(O)c(=O)c(O)c1O', '[16*]c1ccc(O)cc1', '[16*]c1ccc(O)cc1'] | [['[16*]c1cc([16*])c(O)c(=O)c(O)c1O', '[16*]c1ccc(O)cc1', ['16', '16']], ['[16*]c1cc([16*])c(O)c(=O)c(O)c1O', '[16*]c1ccc(O)cc1', ['16', '16']]] |
NC(CCSCc1cccc(C(F)(F)F)c1)C(=O)O | {
"ESOL (logS)": -7.4951,
"LogP": 2.7406000000000006,
"Molecular Weight": 293.31,
"QED": 0.7916379940318645
} | C12H14F3NO2S | ['[4*]CCC(N)C(=O)O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[4*]CCC(N)C(=O)O', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C(F)(F)C(F)(F)F)c1 | {
"ESOL (logS)": -9.1067772,
"LogP": 4.037900000000001,
"Molecular Weight": 453.37100000000004,
"QED": 0.4883212949245171
} | C20H16F5N5O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', '[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C(F)(F)C(F)(F)F'] | [['[1*]C(=O)C(F)(F)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c([16*])cccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1ncnc2c([16*])cccc12', ['6', '16']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']... |
CCc1cccc(CC)c1-c1cc(C)c2c(n1)CCN(c1ccc(C)cc1C)C2 | {
"ESOL (logS)": -9.059972200000004,
"LogP": 6.361360000000007,
"Molecular Weight": 384.5670000000001,
"QED": 0.5200339659351879
} | C27H32N2 | ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', '[8*]CC', '[5*]N1CCc2nc([14*])cc(C)c2C1', '[16*]c1ccc(C)cc1C'] | [['[5*]N1CCc2nc([14*])cc(C)c2C1', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[5*]N1CCc2nc([14*])cc(C)c2C1', '[16*]c1cccc([16*])c1[16*]', ['14', '16']]] |
CCOc1cccc(=O)c2c(C)n(-c3ccc(C)cc3)c(C)c12 | {
"ESOL (logS)": -6.486072400000002,
"LogP": 4.3146600000000035,
"Molecular Weight": 307.39300000000003,
"QED": 0.7215578065434157
} | C20H21NO2 | ['[4*]CC', '[3*]O[3*]', '[9*]n1c(C)c2c([16*])cccc(=O)c2c1C', '[16*]c1ccc(C)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[9*]n1c(C)c2c([16*])cccc(=O)c2c1C', ['3', '16']], ['[9*]n1c(C)c2c([16*])cccc(=O)c2c1C', '[16*]c1ccc(C)cc1', ['9', '16']]] |
COC(C)C(=O)Nc1cccnc1N1CCNC(=O)C1 | {
"ESOL (logS)": -4.0579903999999996,
"LogP": -0.008800000000000086,
"Molecular Weight": 278.31200000000007,
"QED": 0.8091684243537332
} | C13H18N4O3 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[5*]N1CCNC(=O)C1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N1CCNC(=O)C1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']]] |
CC1(C)Cc2cccc(Oc3ccc(/C(=N/O)NCC4CCCO4)cn3)c2O1 | {
"ESOL (logS)": -7.589211600000002,
"LogP": 3.4918000000000013,
"Molecular Weight": 383.4480000000002,
"QED": 0.35580042743760515
} | C21H25N3O4 | ['[16*]c1cccc2c1OC(C)(C)C2', '[3*]O[3*]', '[5*]N/C(=N\\O)c1ccc([14*])nc1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[3*]O[3*]', '[5*]N/C(=N\\O)c1ccc([14*])nc1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc2c1OC(C)(C)C2', ['3', '16']], ['[4*]C[8*]', '[5*]N/C(=N\\O)c1ccc([14*])nc1', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CNc1ncc(C(=O)OC(c2ccccc2)c2ccccc2)c2nc(-c3ccco3)nn12 | {
"ESOL (logS)": -9.078389600000003,
"LogP": 4.372400000000004,
"Molecular Weight": 425.44800000000015,
"QED": 0.4036836427213632
} | C24H19N5O3 | ['[5*]NC', '[14*]c1nc2c([16*])cnc([14*])n2n1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[5*]NC', '[14*]c1nc2c([16*])cnc([14*])n2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2c([16*])cnc([14*])n2n1', ['6', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]... |
O=C(Nc1ccccc1N1CCCCC1)C1CCCO1 | {
"ESOL (logS)": -5.257528800000001,
"LogP": 2.7944000000000013,
"Molecular Weight": 274.3639999999999,
"QED": 0.9212157089162633
} | C16H22N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCCCC1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCCCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
Cc1cnn(CCc2nnc(Nc3ccc(F)cc3)s2)c1 | {
"ESOL (logS)": -6.954973800000001,
"LogP": 3.168420000000001,
"Molecular Weight": 303.36600000000004,
"QED": 0.7863437616495259
} | C14H14FN5S | ['[9*]n1cc(C)cn1', '[8*]CC[8*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[8*]CC[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[8*]CC[8*]', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CC(C)C(NCc1nc(Cc2ccccc2F)no1)c1ncnn1C | {
"ESOL (logS)": -8.1486298,
"LogP": 2.4149000000000003,
"Molecular Weight": 344.39400000000006,
"QED": 0.7087490297778626
} | C17H21FN6O | ['[4*]C([8*])C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1F', '[14*]c1ncnn1C'] | [['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(C)C', '[14*]c1ncnn1C', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CC[C@@H](C(N)=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 | {
"ESOL (logS)": -5.699201200000001,
"LogP": 1.1327799999999997,
"Molecular Weight": 286.37900000000013,
"QED": 0.880433285908007
} | C16H22N4O | ['[4*][C@@H](CC)C(N)=O', '[5*]N1CCN([5*])CC1', '[4*][C@H]([8*])C#N', '[16*]c1ccccc1'] | [['[4*][C@@H](CC)C(N)=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*][C@H]([8*])C#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*][C@H]([8*])C#N', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)N(O)COCP(=O)(O)O | {
"ESOL (logS)": -3.1524558,
"LogP": -0.6666,
"Molecular Weight": 199.099,
"QED": 0.23974851440004744
} | C4H10NO6P | ['CC(=O)N(O)COCP(=O)(O)O'] | [] |
CC1CCN(c2cc(N)c(Cl)cc2[N+](=O)[O-])CC1 | {
"ESOL (logS)": -4.5943594,
"LogP": 3.066700000000001,
"Molecular Weight": 269.732,
"QED": 0.5087052633015561
} | C12H16ClN3O2 | ['[5*]N1CCC(C)CC1', '[16*]c1cc(N)c(Cl)cc1[N+](=O)[O-]'] | [['[5*]N1CCC(C)CC1', '[16*]c1cc(N)c(Cl)cc1[N+](=O)[O-]', ['5', '16']]] |
Nc1nonc1-n1nnc(C(=O)N/N=C/C2CCCCC2)c1-c1ccccc1 | {
"ESOL (logS)": -6.555656400000001,
"LogP": 2.1953999999999994,
"Molecular Weight": 380.4120000000002,
"QED": 0.5110244399293198
} | C18H20N8O2 | ['[14*]c1nonc1N', '[9*]n1nnc([14*])c1[14*]', '[6*]C(=O)N/N=C/C1CCCCC1', '[16*]c1ccccc1'] | [['[6*]C(=O)N/N=C/C1CCCCC1', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[9*]n1nnc([14*])c1[14*]', '[14*]c1nonc1N', ['9', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)ccc1O | {
"ESOL (logS)": -10.775935800000005,
"LogP": 5.3567200000000055,
"Molecular Weight": 458.5810000000003,
"QED": 0.3916782510215387
} | C28H31FN4O | ['[16*]c1ccc(O)c(C)c1', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[9*]n1c([14*])nc2ccccc21', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2ccccc21', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccc(O)c(C)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cn1ccnc(NC(=O)c2cccc(SCC#N)c2)c1=O | {
"ESOL (logS)": -5.238543,
"LogP": 1.6482799999999997,
"Molecular Weight": 300.343,
"QED": 0.8673630793388518
} | C14H12N4O2S | ['[14*]c1nccn(C)c1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[11*]S[11*]', '[4*]CC#N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#N', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nccn(C)c1=O', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[11*]S[11*]', '[16*]c1cccc([16*])c1', ['11', '16']]] |
O=C(NC1CCCCC1)c1ccc(NC(=O)C2CCCO2)cc1 | {
"ESOL (logS)": -6.237644200000001,
"LogP": 2.866600000000001,
"Molecular Weight": 316.4010000000001,
"QED": 0.8973208974094659
} | C18H24N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(C)CC(=O)Nc1ccccc1N1CCN(c2ccccc2)CC1 | {
"ESOL (logS)": -7.886909400000002,
"LogP": 3.9978000000000034,
"Molecular Weight": 337.4670000000001,
"QED": 0.8956760070412599
} | C21H27N3O | ['[1*]C(=O)CC(C)C', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
C[C@@H](c1ccc(O)cc1)[C@@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C | {
"ESOL (logS)": -9.109005200000002,
"LogP": 1.6731000000000027,
"Molecular Weight": 659.8310000000001,
"QED": 0.21462021512930107
} | C31H41N5O7S2 | ['[1*]C(=O)[C@H](N)[C@H]([8*])C', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[13*][C@@H]1NC(=O)CNC(=O)[C@H]([15*])C(C)(C)SSC(C)(C)[C@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[6*]C(=O)O'] | [['[1*]C(=O)[C@H](N)[C@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)CNC(=O)[C@H]([15*])C(C)(C)SSC(C)(C)[C@H]([13*])NC1=O', ['5', '15']], ['[6*]C(=O)O', '[13*][C@@H]1NC(=O)CNC(=O)[C@H]([15*])C(C)(C)SSC(C)(C)[C@H]([13*])NC1=O', ['6', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)CNC(=O)[C@H]([15*])C(... |
COc1ccc(C(=O)COc2ccc(Cl)cc2C(N)=O)cc1 | {
"ESOL (logS)": -7.6392088000000005,
"LogP": 2.7092,
"Molecular Weight": 319.7440000000001,
"QED": 0.8302630028531265
} | C16H14ClNO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC([6*])=O', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
COc1ccc(CNC2Cc3ccccc3C2)cc1-c1ccc(OC)c(S(=O)(=O)NCCN2CCCC2)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -14.268514400000006,
"LogP": 4.635200000000004,
"Molecular Weight": 649.7320000000005,
"QED": 0.2754294254838483
} | C32H38F3N3O6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1Cc2ccccc2C1', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[3*]OC', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCC1', 'O=C(O)C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[5*]N[5*... |
CC(C(=O)N(C(C)C)C(C)C)c1ccc(-c2ccc(C(=O)O)cc2)cc1 | {
"ESOL (logS)": -9.297905400000001,
"LogP": 4.800700000000004,
"Molecular Weight": 353.46200000000005,
"QED": 0.8113034812405695
} | C22H27NO3 | ['[1*]C(=O)C([8*])C', '[5*]N([5*])[5*]', '[4*]C(C)C', '[4*]C(C)C', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[1*]C(=O)C([8*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16', '16'... |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N... | {
"ESOL (logS)": -80.53378839999996,
"LogP": -10.376220000000005,
"Molecular Weight": 2919.484999999995,
"QED": 0.011086344584635918
} | C133H220N42O32 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]',... | [['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)... |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O[C@H]2[C@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H]1O | {
"ESOL (logS)": -5.979652800000003,
"LogP": -2.7973999999999983,
"Molecular Weight": 596.4540000000003,
"QED": 0.10103357758414239
} | C20H25N10O10P | ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@@H]1O', '[8*]CO', '[3*]OP(=O)(O)O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@@H]1O', '[9*]n1cnc2c(N)ncnc21', '[8*]CO'] | [['[3*]OP(=O)(O)O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@@H]1O', ['3', '15']], ['[3*]OP(=O)(O)O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@@H]1O', ['3', '15']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@@H]1O', ['8', '13']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@@H]1O', ['8', '13... |
Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1NC12CC3CC(CC(C3)C1)C2)N(C)C | {
"ESOL (logS)": -10.113851200000006,
"LogP": 4.951140000000005,
"Molecular Weight": 501.7150000000004,
"QED": 0.5880975012848921
} | C32H43N3O2 | ['[16*]c1c(C)cc(O)cc1C', '[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1Cc2ccccc2CC1[13*]', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', '[5*]N(C)C'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1Cc2ccccc2CC1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[5*]N1Cc2ccccc2CC1[13*]', ['5', '13']], ['[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['5', '15']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c(C)cc(O)cc1C', ['8', '16']]] |
Cn1nccc1C(=O)NCCC(=O)Nc1cccc2cccnc12 | {
"ESOL (logS)": -6.170754199999999,
"LogP": 1.7268999999999997,
"Molecular Weight": 323.35600000000005,
"QED": 0.7481415056107783
} | C17H17N5O2 | ['[14*]c1ccnn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1cccc2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccnn1C', ['6', '14']]] |
CCCn1nc(C)c(C(=O)NC(C)C(O)c2ccc(OC)cc2)c1C | {
"ESOL (logS)": -8.445123800000001,
"LogP": 2.7704400000000007,
"Molecular Weight": 345.44300000000015,
"QED": 0.8089102371547299
} | C19H27N3O3 | ['[8*]CCC', '[9*]n1nc(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C([8*])O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1C', ['6', '16']], ['[8*]CCC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[4*]C(C)C([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cccc1F | {
"ESOL (logS)": -7.404123400000001,
"LogP": 4.521880000000002,
"Molecular Weight": 336.345,
"QED": 0.7606489026206753
} | C19H14F2N4 | ['[8*]C([8*])C', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1', '[16*]c1c(F)cccc1F'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[8*]C([8*])C', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[8*]C([8*])C', '[16*]c1c(F)cccc1F', ['8', '16']]] |
CNC(=O)c1ccc(NC(=O)Cc2noc3ccccc23)cc1 | {
"ESOL (logS)": -5.814032999999999,
"LogP": 2.3686,
"Molecular Weight": 309.325,
"QED": 0.7746560826751973
} | C17H15N3O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12', ['8', '14']]] |
Cn1c(-c2ccncc2)c2ccccc2c1-c1ccncc1 | {
"ESOL (logS)": -5.601619000000001,
"LogP": 4.302300000000003,
"Molecular Weight": 285.34999999999997,
"QED": 0.5494370622221022
} | C19H15N3 | ['[14*]c1c2ccccc2c([14*])n1C', '[16*]c1ccncc1', '[16*]c1ccncc1'] | [['[14*]c1c2ccccc2c([14*])n1C', '[16*]c1ccncc1', ['14', '16']], ['[14*]c1c2ccccc2c([14*])n1C', '[16*]c1ccncc1', ['14', '16']]] |
Cc1cccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)c1 | {
"ESOL (logS)": -6.716303400000002,
"LogP": 4.449120000000003,
"Molecular Weight": 320.21900000000005,
"QED": 0.8319172055947452
} | C17H15Cl2NO | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CC1(Cl)Cl', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1(Cl)Cl', ['6', '15']], ['[15*]C1([15*])CC1(Cl)Cl', '[16*]c1ccccc1', ['15', '16']]] |
O=C(NC1CC1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 | {
"ESOL (logS)": -6.357112600000002,
"LogP": 2.7997000000000014,
"Molecular Weight": 342.46800000000013,
"QED": 0.9293979478169807
} | C18H22N4OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
OCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]ccc23)[nH]1 | {
"ESOL (logS)": -7.550414,
"LogP": 3.684000000000001,
"Molecular Weight": 336.37,
"QED": 0.5200853586406983
} | C19H17FN4O | ['[8*]CCCO', '[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc(F)cc1', '[16*]c1ccnc2[nH]ccc12'] | [['[8*]CCCO', '[14*]c1nc([14*])c([14*])[nH]1', ['8', '14']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccnc2[nH]ccc12', ['14', '16']]] |
CC(C(=O)N1CCc2c(nc(-c3ccccc3)[nH]c2=O)C1)n1ccnc1 | {
"ESOL (logS)": -4.9512018,
"LogP": 1.7792999999999999,
"Molecular Weight": 349.3940000000001,
"QED": 0.7811279138361147
} | C19H19N5O2 | ['[1*]C(=O)C([8*])C', '[5*]N1CCc2c(nc([14*])[nH]c2=O)C1', '[16*]c1ccccc1', '[9*]n1ccnc1'] | [['[1*]C(=O)C([8*])C', '[5*]N1CCc2c(nc([14*])[nH]c2=O)C1', ['1', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1ccnc1', ['8', '9']], ['[5*]N1CCc2c(nc([14*])[nH]c2=O)C1', '[16*]c1ccccc1', ['14', '16']]] |
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