smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COC(C)(C)c1noc(C2CC2c2c(F)cccc2F)n1 | {
"ESOL (logS)": -6.565918200000001,
"LogP": 3.5004000000000026,
"Molecular Weight": 294.301,
"QED": 0.8655995338115187
} | C15H16F2N2O2 | ['[3*]OC', '[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', '[15*]C1CC1[15*]', '[16*]c1c(F)cccc1F'] | [['[3*]OC', '[4*]C([8*])(C)C', ['3', '4']], ['[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1[15*]', ['14', '15']], ['[15*]C1CC1[15*]', '[16*]c1c(F)cccc1F', ['15', '16']]] |
O=C(NCCc1c[nH]c2ccccc12)c1cccc(O)c1O | {
"ESOL (logS)": -5.7827292,
"LogP": 2.5516000000000014,
"Molecular Weight": 296.326,
"QED": 0.5581427684632574
} | C17H16N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', '[16*]c1cccc(O)c1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(O)c1O', ['6', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O | {
"ESOL (logS)": -18.7952228,
"LogP": -2.202899999999998,
"Molecular Weight": 748.879,
"QED": 0.05726818775706912
} | C35H56N8O10 | ['[4*][C@@H](CC(C)C)C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CC(=O)O'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CC(=O)O', '[5*]N[5*]', ['1',... |
CC(C)CCCCCOC(=O)CS | {
"ESOL (logS)": -7.7086310000000005,
"LogP": 2.675800000000001,
"Molecular Weight": 204.335,
"QED": 0.39186791594374987
} | C10H20O2S | ['[4*]CCCCCC(C)C', '[3*]O[3*]', '[1*]C(=O)CS'] | [['[1*]C(=O)CS', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCC(C)C', ['3', '4']]] |
COc1cc(OC)c(NC(=O)NCc2cccnc2)cc1F | {
"ESOL (logS)": -6.6494638,
"LogP": 2.5596000000000005,
"Molecular Weight": 305.309,
"QED": 0.8902261005090856
} | C15H16FN3O3 | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[1... |
O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@@H]2CCN(Cc3ccccc3)C(=O)[C@@H]21 | {
"ESOL (logS)": -8.522878400000005,
"LogP": 5.172900000000005,
"Molecular Weight": 429.3470000000002,
"QED": 0.681928873651489
} | C23H22Cl2N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', '[10*]N1CC[C@H]2C=CC[C@@H]([15*])[C@H]2C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC[C@H]2C=CC[C@@H]([15*])[C@H]2C1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC[C@H]2C=CC[C@@H]([15*])[C@H]2C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | {
"ESOL (logS)": -27.492801200000002,
"LogP": 4.867400000000011,
"Molecular Weight": 945.2159999999996,
"QED": 0.04658397742256749
} | C51H76N8O9 | ['[1*]C(=O)[C@H](CC(C)C)C[C@H](O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[4*][C@@H](C... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[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']], ['[1*]C(=O)[C@H](CC(C)C)C[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[... |
COc1ccc(CCCOc2cc(CCn3ccnc3)ccc2OC)cc1.Cl | {
"ESOL (logS)": -12.291248400000004,
"LogP": 4.576400000000005,
"Molecular Weight": 402.9220000000001,
"QED": 0.46561257069490763
} | C22H27ClN2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CCC[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC[8*]', '[9*]n1ccnc1', '[3*]OC', 'Cl'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]CCC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC[8*]', '... |
COc1cccc(F)c1C1CC(C)C(=O)N1Cc1cccc(-c2nc(Cl)cs2)c1 | {
"ESOL (logS)": -9.551945400000003,
"LogP": 5.720900000000004,
"Molecular Weight": 430.932,
"QED": 0.519415140738793
} | C22H20ClFN2O2S | ['[3*]OC', '[16*]c1cccc(F)c1[16*]', '[10*]N1C(=O)C(C)CC1[13*]', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[14*]c1nc(Cl)cs1'] | [['[3*]OC', '[16*]c1cccc(F)c1[16*]', ['3', '16']], ['[8*]C[8*]', '[10*]N1C(=O)C(C)CC1[13*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1C(=O)C(C)CC1[13*]', '[16*]c1cccc(F)c1[16*]', ['13', '16']], ['[14*]c1nc(Cl)cs1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3onc(C)c23)cc1 | {
"ESOL (logS)": -8.747841400000002,
"LogP": 2.44932,
"Molecular Weight": 469.4790000000002,
"QED": 0.30745295085471874
} | C21H19N5O6S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[16*]c1cnc2onc(C)c2c1[16*]', '[6*]C(=O)NO'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cnc2onc(C)c2c1[16*]', ['5', '16']], ['[6*]C(=O)NO', '[16*]c1cnc2onc(C)c2c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc... |
N#Cc1ccc(N2CCN(C(=O)C3CCCO3)CC2)c(F)c1 | {
"ESOL (logS)": -3.8974267999999994,
"LogP": 1.5249799999999998,
"Molecular Weight": 303.337,
"QED": 0.8311289198112085
} | C16H18FN3O2 | ['[16*]c1ccc(C#N)cc1F', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(C#N)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
Cc1ccc(-c2c(S(=O)(=O)c3ccccc3)cnc3nc4ccccc4n23)cc1 | {
"ESOL (logS)": -7.1618986000000024,
"LogP": 4.690720000000003,
"Molecular Weight": 399.47500000000014,
"QED": 0.4414422892881246
} | C23H17N3O2S | ['[16*]c1ccc(C)cc1', '[14*]c1c(S(=O)(=O)c2ccccc2)cnc2nc3ccccc3n12'] | [['[14*]c1c(S(=O)(=O)c2ccccc2)cnc2nc3ccccc3n12', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1nc(C(=O)Nc2cc(Cl)ccc2Cl)nn1-c1cc(OC(C)C)c(Cl)cc1Cl | {
"ESOL (logS)": -10.008041600000004,
"LogP": 6.228820000000003,
"Molecular Weight": 474.1750000000002,
"QED": 0.4764104058250593
} | C19H16Cl4N4O2 | ['[9*]n1nc([14*])nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', '[16*]c1cc([16*])c(Cl)cc1Cl', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(Cl)cc1Cl', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])nc1C', ['6', '14']], ['[9*]n1nc([14*])nc1C', '[16*]c1cc([16*])c(Cl)cc1Cl', ['9', '16']]] |
O=C(NC1CC2CCC(C1)N2Cc1ccco1)c1ccccc1 | {
"ESOL (logS)": -6.479611400000001,
"LogP": 3.205000000000002,
"Molecular Weight": 310.397,
"QED": 0.942985326795498
} | C19H22N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1C2CCC1CC([15*])C2', '[4*]C[8*]', '[14*]c1ccco1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1C2CCC1CC([15*])C2', ['4', '5']], ['[5*]N[5*]', '[5*]N1C2CCC1CC([15*])C2', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(C)Nc1nc2ccc(Cl)cc2n2c(C(F)(F)F)nnc12 | {
"ESOL (logS)": -5.3433206,
"LogP": 3.7700000000000014,
"Molecular Weight": 329.713,
"QED": 0.7772834487542416
} | C13H11ClF3N5 | ['[4*]C(C)C', '[5*]N[5*]', '[14*]c1nc2ccc(Cl)cc2n2c([14*])nnc12', '[8*]C(F)(F)F'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(Cl)cc2n2c([14*])nnc12', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1nc2ccc(Cl)cc2n2c([14*])nnc12', ['8', '14']]] |
Cc1ccc(Cn2nccc2NC(=O)c2ccc[nH]c2=O)o1 | {
"ESOL (logS)": -5.304727000000001,
"LogP": 1.77342,
"Molecular Weight": 298.30200000000013,
"QED": 0.7674153994486698
} | C15H14N4O3 | ['[14*]c1ccc(C)o1', '[8*]C[8*]', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
NC(C(=O)NCCc1c[nH]c2ccccc12)c1ccccc1 | {
"ESOL (logS)": -6.620652000000001,
"LogP": 2.526600000000001,
"Molecular Weight": 293.37,
"QED": 0.6762194966852477
} | C18H19N3O | ['[1*]C(=O)C([8*])N', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CNc1nc2c(s1)C(c1ccsc1)CC(O)=N2 | {
"ESOL (logS)": -4.626287600000001,
"LogP": 3.3699000000000012,
"Molecular Weight": 265.363,
"QED": 0.8749220318188169
} | C11H11N3OS2 | ['[5*]NC', '[14*]c1nc2c(s1)C(c1ccsc1)CC(O)=N2'] | [['[5*]NC', '[14*]c1nc2c(s1)C(c1ccsc1)CC(O)=N2', ['5', '14']]] |
COc1ccc(-n2c(C)nc3c([N+](=O)[O-])csc3c2=O)cc1 | {
"ESOL (logS)": -5.249045800000001,
"LogP": 2.6724200000000007,
"Molecular Weight": 317.3260000000001,
"QED": 0.5472382130999448
} | C14H11N3O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c(C)nc2c([N+](=O)[O-])csc2c1=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1c(C)nc2c([N+](=O)[O-])csc2c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(Nc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O | {
"ESOL (logS)": -7.789877400000001,
"LogP": 3.7684000000000015,
"Molecular Weight": 366.4170000000002,
"QED": 0.7505094791470859
} | C21H22N2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CCCC[C@@H]1[15*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['6', '15']], ['[6*]C(=O)O', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['6', '15']], ['[1*]C([6*... |
CC1(C(=O)Nc2ccccc2F)Sc2ccccc2NC1=O | {
"ESOL (logS)": -5.009812400000001,
"LogP": 3.2673000000000014,
"Molecular Weight": 316.357,
"QED": 0.836138581768743
} | C16H13FN2O2S | ['[13*]C1(C)Sc2ccccc2NC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1(C)Sc2ccccc2NC1=O', ['6', '13']]] |
O=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3)n2-c2ccccc2)c2ncccc12 | {
"ESOL (logS)": -10.752050800000003,
"LogP": 5.4539000000000035,
"Molecular Weight": 455.4990000000001,
"QED": 0.2376302920827393
} | C24H17N5O3S | ['[16*]c1ccc([N+](=O)[O-])c2cccnc12', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc([N+](=O)[O-])c2cccnc12', ['11', '1... |
C#CCN1CCN(CC(=O)NCc2ccc(OC)cc2)CC1 | {
"ESOL (logS)": -6.172804000000001,
"LogP": 0.5622000000000007,
"Molecular Weight": 301.3900000000001,
"QED": 0.78010892225886
} | C17H23N3O2 | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCCCCCCCCCCCCCCC/C=C/C(=O)N1CCC1 | {
"ESOL (logS)": -18.954470600000004,
"LogP": 7.0364000000000075,
"Molecular Weight": 349.60300000000007,
"QED": 0.20364665210617944
} | C23H43NO | ['[7*]=CCCCCCCCCCCCCCCCCC', '[1*]C(=O)C=[7*]', '[5*]N1CCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCC1', ['1', '5']], ['[7*]=CCCCCCCCCCCCCCCCCC', '[1*]C(=O)C=[7*]', ['7', '7']]] |
CC(=O)N1CC(C(=O)Nc2cccc3ncccc23)Oc2ccccc21 | {
"ESOL (logS)": -5.0257808000000015,
"LogP": 2.987400000000001,
"Molecular Weight": 347.3740000000001,
"QED": 0.7735176602839817
} | C20H17N3O3 | ['[1*]C(C)=O', '[5*]N1CC([13*])Oc2ccccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2ncccc12'] | [['[1*]C(C)=O', '[5*]N1CC([13*])Oc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2ncccc12', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CC([13*])Oc2ccccc21', ['6', '13']]] |
O=c1c2cc([N+](=O)[O-])ccc2nc(SCCC(O)O)n1Cc1ccccc1 | {
"ESOL (logS)": -8.1139024,
"LogP": 2.1459,
"Molecular Weight": 387.4170000000001,
"QED": 0.20956343913124692
} | C18H17N3O5S | ['[9*]n1c([14*])nc2ccc([N+](=O)[O-])cc2c1=O', '[11*]S[11*]', '[4*]CCC(O)O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CCC(O)O', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccc([N+](=O)[O-])cc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccc([N+](=O)[O-])cc2c1=O', ['11', '14']]] |
Cc1ccc(C(=O)Nc2nc(=O)c3ccccc3n2C)cc1 | {
"ESOL (logS)": -4.379979800000001,
"LogP": 2.4942200000000003,
"Molecular Weight": 293.326,
"QED": 0.7892400364266875
} | C17H15N3O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc(=O)c2ccccc2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(=O)c2ccccc2n1C', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
O=C(/C=C/c1cc(=O)[nH]nc1-c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -6.5102546000000014,
"LogP": 3.333000000000002,
"Molecular Weight": 302.333,
"QED": 0.5936818280670056
} | C19H14N2O2 | ['[6*]C(=O)C=[7*]', '[7*]=Cc1cc(=O)[nH]nc1[14*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1cc(=O)[nH]nc1[14*]', ['7', '7']], ['[7*]=Cc1cc(=O)[nH]nc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CC/C=C(\C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C | {
"ESOL (logS)": -16.823053600000005,
"LogP": 5.058400000000012,
"Molecular Weight": 963.2679999999997,
"QED": 0.08713610535428272
} | C50H86N6O12 | ['[7*]=CCC', '[7*]=C(C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H]([13*])NC(=O)CN(C)C(=O)[C@@H]([13*])N(C)C(=O)[C@H]([13*])NC(=O)[C@@H]([13*])OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C', '[8*]C(C)C', '[8*]CC(C)C', '[4*]CCCC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[8*][C@@H](C)CC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=CCC', '[7*]=C(C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@H]([13*])NC(=O)CN(C)C(=O)[C@@H]([13*])N(C)C(=O)[C@H]([13*])NC(=O)[C@@H]([13*])OC(=O)/C(C)=... |
COc1ccc([C@@H]2[C@@H](c3ccc(OC)c(OC)c3)C(=O)N2C2CCN(C(=O)n3cncn3)CC2)cc1OC | {
"ESOL (logS)": -9.620507800000002,
"LogP": 3.112300000000001,
"Molecular Weight": 521.5740000000003,
"QED": 0.436676609402252
} | C27H31N5O6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1C(=O)[C@H]([15*])[C@H]1[13*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[5*]N1CCC([15*])CC1', '[1*]C(=O)n1cncn1', '[3*]OC'] | [['[1*]C(=O)n1cncn1', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[10*]N1C(=O)[C@H]([15*])[C@H]1[13*]'... |
COc1cc(F)cc(NC(=O)c2ccc(OCC(F)F)nc2)c1 | {
"ESOL (logS)": -7.9419638,
"LogP": 3.1255000000000006,
"Molecular Weight": 326.274,
"QED": 0.8858833394340175
} | C15H13F3N2O3 | ['[3*]OC', '[16*]c1cc([16*])cc(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]OC', '[16*]c1cc([16*])cc(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
CCN/C(=N\[S+]([O-])c1sc2ccc(Cl)cc2c1C)N1CC(CC)C=N1 | {
"ESOL (logS)": -7.5638644000000035,
"LogP": 4.1788200000000035,
"Molecular Weight": 396.9690000000002,
"QED": 0.47868706873242733
} | C17H21ClN4OS2 | ['[4*]CC', '[5*]N/C(=N\\[S+]([O-])c1sc2ccc(Cl)cc2c1C)N1CC([15*])C=N1', '[8*]CC'] | [['[4*]CC', '[5*]N/C(=N\\[S+]([O-])c1sc2ccc(Cl)cc2c1C)N1CC([15*])C=N1', ['4', '5']], ['[8*]CC', '[5*]N/C(=N\\[S+]([O-])c1sc2ccc(Cl)cc2c1C)N1CC([15*])C=N1', ['8', '15']]] |
C/C=C/c1cc2c(c(=O)o1)-c1c(O)c(O)c(OC)c(C=O)c1C(OC(C)C)O2 | {
"ESOL (logS)": -7.422472400000004,
"LogP": 3.388200000000003,
"Molecular Weight": 388.3720000000001,
"QED": 0.5915295782177883
} | C20H20O8 | ['[7*]=CC', '[3*]OC1Oc2cc(C=[7*])oc(=O)c2-c2c(O)c(O)c([16*])c(C=O)c21', '[3*]OC', '[4*]C(C)C'] | [['[3*]OC1Oc2cc(C=[7*])oc(=O)c2-c2c(O)c(O)c([16*])c(C=O)c21', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[3*]OC1Oc2cc(C=[7*])oc(=O)c2-c2c(O)c(O)c([16*])c(C=O)c21', ['3', '16']], ['[7*]=CC', '[3*]OC1Oc2cc(C=[7*])oc(=O)c2-c2c(O)c(O)c([16*])c(C=O)c21', ['7', '7']]] |
NC(=O)CN1CCC(NC(=O)NCC2CCCO2)CC1 | {
"ESOL (logS)": -4.472041000000001,
"LogP": -0.5856999999999992,
"Molecular Weight": 284.36000000000007,
"QED": 0.6287158615934002
} | C13H24N4O3 | ['[4*]CC(N)=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Nc1ccc2sc(C(=O)N[C@H]3CN4CCC3CC4)cc2c1 | {
"ESOL (logS)": -4.246498000000001,
"LogP": 2.3075,
"Molecular Weight": 301.415,
"QED": 0.8369389971157719
} | C16H19N3OS | ['[14*]c1cc2cc(N)ccc2s1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CN2CCC1CC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CN2CCC1CC2', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc2cc(N)ccc2s1', ['6', '14']]] |
CC1CC(=O)c2cc(C(=O)N3CCc4ccccc4C3)c(=O)[nH]c2C1 | {
"ESOL (logS)": -3.8748162000000006,
"LogP": 2.3384,
"Molecular Weight": 336.3910000000001,
"QED": 0.8688184580486774
} | C20H20N2O3 | ['[16*]c1cc2c([nH]c1=O)CC(C)CC2=O', '[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CC(C)CC2=O', ['6', '16']]] |
O=C(Cc1c[nH]c2ccccc12)Nc1cc(N2CCOCC2)ncn1 | {
"ESOL (logS)": -5.6744655999999996,
"LogP": 1.9756999999999998,
"Molecular Weight": 337.3830000000001,
"QED": 0.7604859399385875
} | C18H19N5O2 | ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
O=C(NCc1ccc(Cl)cc1)c1cc(Br)c[nH]1 | {
"ESOL (logS)": -5.9233864,
"LogP": 3.3606000000000016,
"Molecular Weight": 313.582,
"QED": 0.8964369367248065
} | C12H10BrClN2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[14*]c1cc(Br)c[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Br)c[nH]1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1ccccc1NC(=O)CSc1nnc(C2CC2)n1C | {
"ESOL (logS)": -6.739882200000001,
"LogP": 2.731720000000001,
"Molecular Weight": 302.4030000000001,
"QED": 0.8627967862461006
} | C15H18N4OS | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[15*]C1CC1', ['14', '15']]] |
CSc1cc(C(=O)N2CCCC2CCc2ccccc2)ccn1 | {
"ESOL (logS)": -7.911850000000001,
"LogP": 4.040900000000003,
"Molecular Weight": 326.465,
"QED": 0.7775367243481989
} | C19H22N2OS | ['[11*]SC', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[8*]CC[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]SC', '[14*]c1cc([16*])ccn1', ['11', '14']]] |
CCN(CC)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(F)cc12 | {
"ESOL (logS)": -11.363776600000005,
"LogP": 5.359120000000005,
"Molecular Weight": 412.50500000000017,
"QED": 0.4983655775509584
} | C24H29FN2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1nc2c(C)ccc([16*])c2cc1F', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2c(C)ccc([16*])c2cc1F', ['5', '16']], ['... |
O=C1CC(CNS(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.284502200000002,
"LogP": 3.6902000000000017,
"Molecular Weight": 432.8510000000001,
"QED": 0.78321680607809
} | C18H16ClF3N2O3S | ['[10*]N1CC([15*])CC1=O', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', '[8*]C(F)(F)F', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[4*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '15']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccccc1[16*]', ['8', '16']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(Cl)cc1', ['10', '16']]] |
Cc1cc(NC(=O)c2ccc(-n3cncn3)nc2)ccc1-n1cnnn1 | {
"ESOL (logS)": -5.048714,
"LogP": 1.1987199999999996,
"Molecular Weight": 347.3420000000001,
"QED": 0.5893065007276345
} | C16H13N9O | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[9*]n1cncn1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[9*]n1cncn1', '[14*]c1ccc([16*])cn1', ['9', '14']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])c(C)c1', ['9', '16']]] |
CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)cc1 | {
"ESOL (logS)": -7.9451812,
"LogP": 1.9954999999999996,
"Molecular Weight": 473.5510000000003,
"QED": 0.6399490691478279
} | C23H27N3O6S | ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2', ['5', '16']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
O=C(Nc1ccccc1Cl)c1ccc(S(=O)(=O)NCC2CCCO2)cc1 | {
"ESOL (logS)": -8.253504000000003,
"LogP": 3.0496000000000016,
"Molecular Weight": 394.88000000000017,
"QED": 0.7881610867977877
} | C18H19ClN2O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C)C(C)... | {
"ESOL (logS)": -50.56973779999998,
"LogP": 4.762399999999979,
"Molecular Weight": 1896.358999999999,
"QED": 0.02441968988443868
} | C100H142N20O17 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C... |
CN(C)C(=O)c1cc(NC(=O)c2cccc(Cl)c2Cl)ccn1 | {
"ESOL (logS)": -5.998577800000001,
"LogP": 3.342500000000002,
"Molecular Weight": 338.194,
"QED": 0.933615601186383
} | C15H13Cl2N3O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1Cl', ['6', '16']]] |
CCOC(=O)Cc1cc(OC)c(OC)cc1/C(Cl)=C(\CO)c1ccc(OC)c(OC)c1 | {
"ESOL (logS)": -11.981053000000003,
"LogP": 3.926000000000003,
"Molecular Weight": 450.91500000000025,
"QED": 0.4334351620575333
} | C23H27ClO7 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[7*]=C(Cl)c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[3*]OC', '[7*]=C(CO)c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[7*]=C(Cl)c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=C(Cl)c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=C(CO)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=C(CO)c1ccc([16*])c([16*])c1... |
COc1ccccc1Sc1nc2c(N)ncn(CCCC#N)c-2n1 | {
"ESOL (logS)": -7.575472800000002,
"LogP": 2.8236800000000013,
"Molecular Weight": 340.41200000000015,
"QED": 0.6881496533020088
} | C16H16N6OS | ['[3*]OC', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[9*]n1cnc(N)c2nc([14*])nc1-2', '[8*]CCCC#N'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CCCC#N', '[9*]n1cnc(N)c2nc([14*])nc1-2', ['8', '9']], ['[11*]S[11*]', '[9*]n1cnc(N)c2nc([14*])nc1-2', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CSc1nnc(CN(C)Cc2ccccn2)n1CC1CCCO1 | {
"ESOL (logS)": -8.0152382,
"LogP": 2.2060000000000004,
"Molecular Weight": 333.46100000000024,
"QED": 0.7242332015601604
} | C16H23N5OS | ['[11*]SC', '[9*]n1c([14*])nnc1[14*]', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccccn1', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[11*]SC', '[9*]n1c([14*])nnc1[14*... |
O=C(Nc1ccncc1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -4.85824,
"LogP": 3.4871000000000016,
"Molecular Weight": 248.285,
"QED": 0.7539156450838604
} | C16H12N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']]] |
COCc1ccccc1CNc1nnnn1-c1ccccc1 | {
"ESOL (logS)": -7.1742492,
"LogP": 2.4208000000000007,
"Molecular Weight": 295.346,
"QED": 0.7563171481154135
} | C16H17N5O | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nnnc1[14*]', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
Cc1ccccc1C1(CNC(=O)Cn2cnc3ccccc3c2=O)CC1 | {
"ESOL (logS)": -6.972331200000002,
"LogP": 2.552920000000001,
"Molecular Weight": 347.4180000000002,
"QED": 0.7713946708464983
} | C21H21N3O2 | ['[16*]c1ccccc1C', '[15*]C1([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1C', ['15', '16']]] |
CCC(C)C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(N)=O | {
"ESOL (logS)": -7.4214838,
"LogP": 2.1717,
"Molecular Weight": 339.2440000000001,
"QED": 0.8323236770809146
} | C12H16Cl2N2O3S | ['[4*]C(C(N)=O)C(C)CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c(Cl)c1'] | [['[4*]C(C(N)=O)C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c(Cl)c1', ['5', '12']]] |
CC(C)=CCCC1(C)C=Cc2ccc(O)c(C(=O)/C=C/c3ccc(O)c(C=O)c3)c2O1 | {
"ESOL (logS)": -10.754404800000005,
"LogP": 5.7171000000000065,
"Molecular Weight": 418.48900000000015,
"QED": 0.2601048615576667
} | C26H26O5 | ['[7*]=C(C)C', '[7*]=CCC[8*]', '[13*]C1(C)C=Cc2ccc(O)c([16*])c2O1', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(C=O)c1'] | [['[6*]C(=O)C=[7*]', '[13*]C1(C)C=Cc2ccc(O)c([16*])c2O1', ['6', '16']], ['[7*]=C(C)C', '[7*]=CCC[8*]', ['7', '7']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(C=O)c1', ['7', '7']], ['[7*]=CCC[8*]', '[13*]C1(C)C=Cc2ccc(O)c([16*])c2O1', ['8', '13']]] |
O=[N+]([O-])c1cc(CO)cc(Br)c1-c1ccc(O)cc1 | {
"ESOL (logS)": -5.703592,
"LogP": 3.222200000000001,
"Molecular Weight": 324.13,
"QED": 0.6705896662966736
} | C13H10BrNO4 | ['[16*]c1cc(Br)c([16*])c([N+](=O)[O-])c1', '[8*]CO', '[16*]c1ccc(O)cc1'] | [['[8*]CO', '[16*]c1cc(Br)c([16*])c([N+](=O)[O-])c1', ['8', '16']], ['[16*]c1cc(Br)c([16*])c([N+](=O)[O-])c1', '[16*]c1ccc(O)cc1', ['16', '16']]] |
CC#CCN1CC=C(c2cnn(-c3ccccc3OC)c2)CC1 | {
"ESOL (logS)": -6.327640400000002,
"LogP": 2.9933000000000014,
"Molecular Weight": 307.3970000000001,
"QED": 0.8135634901051069
} | C19H21N3O | ['[4*]CC#CC', '[5*]N1CC=C(c2cnn([9*])c2)CC1', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC#CC', '[5*]N1CC=C(c2cnn([9*])c2)CC1', ['4', '5']], ['[5*]N1CC=C(c2cnn([9*])c2)CC1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc2sc(CO)nc2c1 | {
"ESOL (logS)": -5.500955800000001,
"LogP": 2.7932000000000006,
"Molecular Weight": 356.3290000000001,
"QED": 0.7562743282927794
} | C14H11F3N4O2S | ['[14*]c1cc([14*])n(C)n1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2s1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2s1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[8*]CO', '[14*]c1nc2cc([16*])ccc2s1', ['8', '14']]] |
O=C(c1[nH]nc(-c2ccccc2)c1Br)N1CCC1 | {
"ESOL (logS)": -4.7118236000000016,
"LogP": 2.685100000000001,
"Molecular Weight": 306.1630000000001,
"QED": 0.9271363618491332
} | C13H12BrN3O | ['[1*]C([6*])=O', '[14*]c1n[nH]c([14*])c1Br', '[16*]c1ccccc1', '[5*]N1CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c([14*])c1Br', ['6', '14']], ['[14*]c1n[nH]c([14*])c1Br', '[16*]c1ccccc1', ['14', '16']]] |
CCc1nc(CNCCc2nc3cc(F)ccc3n2C)cs1 | {
"ESOL (logS)": -7.788278200000001,
"LogP": 3.063600000000002,
"Molecular Weight": 318.42100000000005,
"QED": 0.7103968315276257
} | C16H19FN4S | ['[8*]CC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2cc(F)ccc2n1C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1nc2cc(F)ccc2n1C', ['8', '14']]] |
COCCNC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3 | {
"ESOL (logS)": -4.9296816,
"LogP": 1.0888199999999997,
"Molecular Weight": 307.3750000000001,
"QED": 0.8582224762032065
} | C14H17N3O3S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc2nc3n(c(=O)c2c1C)CCC3'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sc2nc3n(c(=O)c2c1C)CCC3', ['6', '14']]] |
O=C(O)[C@@H]1CCCN1C(=O)CS | {
"ESOL (logS)": -2.1580972,
"LogP": -0.008200000000000152,
"Molecular Weight": 189.23600000000002,
"QED": 0.6007034442495296
} | C7H11NO3S | ['[6*]C(=O)O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)CS'] | [['[1*]C(=O)CS', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[6*]C(=O)O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']]] |
CCn1cncc1-c1c[nH]c2ccc(I)cc12 | {
"ESOL (logS)": -5.515633800000002,
"LogP": 3.6559000000000017,
"Molecular Weight": 337.16400000000004,
"QED": 0.711732370422196
} | C13H12IN3 | ['[8*]CC', '[9*]n1cncc1[14*]', '[16*]c1c[nH]c2ccc(I)cc12'] | [['[8*]CC', '[9*]n1cncc1[14*]', ['8', '9']], ['[9*]n1cncc1[14*]', '[16*]c1c[nH]c2ccc(I)cc12', ['14', '16']]] |
CCOC(=O)c1c2c(n3cccc(C)c13)C(=O)c1cnncc1C2=O | {
"ESOL (logS)": -4.1905644,
"LogP": 1.98982,
"Molecular Weight": 335.3190000000001,
"QED": 0.5203829134269031
} | C18H13N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c2c(n3cccc(C)c13)C(=O)c1cnncc1C2=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1c2c(n3cccc(C)c13)C(=O)c1cnncc1C2=O', ['6', '16']]] |
CC1(C)OC(=O)N(C2CCN(c3cnc4ccn(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1 | {
"ESOL (logS)": -8.239610200000005,
"LogP": 4.756400000000005,
"Molecular Weight": 468.5610000000002,
"QED": 0.4300011107716692
} | C27H28N6O2 | ['[10*]N1C(=O)OC(C)(C)[C@@H]1[13*]', '[5*]N1CCC([15*])CC1', '[9*]n1ccc2ncc([16*])cc21', '[14*]c1ncccn1', '[16*]c1ccccc1'] | [['[5*]N1CCC([15*])CC1', '[9*]n1ccc2ncc([16*])cc21', ['5', '16']], ['[9*]n1ccc2ncc([16*])cc21', '[14*]c1ncccn1', ['9', '14']], ['[10*]N1C(=O)OC(C)(C)[C@@H]1[13*]', '[5*]N1CCC([15*])CC1', ['10', '15']], ['[10*]N1C(=O)OC(C)(C)[C@@H]1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CN(C)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1 | {
"ESOL (logS)": -9.019188600000003,
"LogP": 3.4528000000000016,
"Molecular Weight": 530.6330000000005,
"QED": 0.4954039510246363
} | C28H34N8O3 | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1CCOCC1', '[5*]N1C2CCC1COC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1C2CCC1COC2', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']],... |
O=C(Cc1nc(Cc2ccc(F)cc2)n[nH]1)Nc1ccccc1Cl | {
"ESOL (logS)": -7.470213400000001,
"LogP": 3.369200000000001,
"Molecular Weight": 344.77700000000004,
"QED": 0.7451336183786967
} | C17H14ClFN4O | ['[1*]C(=O)C[8*]', '[14*]c1n[nH]c([14*])n1', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1nc(N(C)C)nc2c1COCC21CCN(C(=O)CCC(C)C)C1 | {
"ESOL (logS)": -6.0592826,
"LogP": 2.2875199999999998,
"Molecular Weight": 346.47500000000014,
"QED": 0.8370860021548878
} | C19H30N4O2 | ['[5*]N1CCC2(COCc3c(C)nc([14*])nc32)C1', '[5*]N(C)C', '[1*]C(=O)CCC(C)C'] | [['[1*]C(=O)CCC(C)C', '[5*]N1CCC2(COCc3c(C)nc([14*])nc32)C1', ['1', '5']], ['[5*]N(C)C', '[5*]N1CCC2(COCc3c(C)nc([14*])nc32)C1', ['5', '14']]] |
CCc1cc2c(SC3CCOC3=O)ncnc2s1 | {
"ESOL (logS)": -5.0789378,
"LogP": 2.6613000000000007,
"Molecular Weight": 280.37399999999997,
"QED": 0.6388346240393834
} | C12H12N2O2S2 | ['[8*]CC', '[14*]c1cc2c([14*])ncnc2s1', '[11*]S[11*]', '[15*]C1CCOC1=O'] | [['[8*]CC', '[14*]c1cc2c([14*])ncnc2s1', ['8', '14']], ['[11*]S[11*]', '[14*]c1cc2c([14*])ncnc2s1', ['11', '14']], ['[11*]S[11*]', '[15*]C1CCOC1=O', ['11', '15']]] |
Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -12.158512800000004,
"LogP": 4.778640000000004,
"Molecular Weight": 501.60800000000023,
"QED": 0.3453686559248691
} | C28H27N3O4S | ['[16*]c1ccc(C)cc1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc... |
Cc1ccc(NC(=O)NC(C)c2nc[nH]n2)cc1 | {
"ESOL (logS)": -4.4421398,
"LogP": 1.99582,
"Molecular Weight": 245.28600000000006,
"QED": 0.7729675785546622
} | C12H15N5O | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1nc[nH]n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[4*]C([8*])C', '[14*]c1nc[nH]n1', ['8', '14']]] |
C=CCn1c(SCC(=O)NC2CC2)nnc1-c1ccccc1 | {
"ESOL (logS)": -8.1495008,
"LogP": 2.5018000000000002,
"Molecular Weight": 314.414,
"QED": 0.6299680496653762
} | C16H18N4OS | ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
Cn1c(Cc2ccccc2)nnc1SCC(=O)NCCc1ccccc1 | {
"ESOL (logS)": -9.436085000000002,
"LogP": 2.8569000000000013,
"Molecular Weight": 366.49000000000007,
"QED": 0.6229594682028661
} | C20H22N4OS | ['[14*]c1nnc([14*])n1C', '[8*]C[8*]', '[16*]c1ccccc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['... |
CCOC(=O)c1cc2c(C)n(-c3ccc(OCC)cc3)c(C)c2ccc1=O | {
"ESOL (logS)": -8.110912000000003,
"LogP": 4.182940000000004,
"Molecular Weight": 365.4290000000001,
"QED": 0.6365316631799013
} | C22H23NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c(C)c2ccc(=O)c([16*])cc2c1C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1c(C)c2ccc(=O)c([16*])cc2c1C', ['6', '16']], ['[9*]n1c(C)c2ccc(=O)c([16*])cc2c1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
C=CCN1C(=O)C(CC(=O)c2ccc(F)cc2)S/C1=N\N=C\c1ccccc1 | {
"ESOL (logS)": -9.610563800000001,
"LogP": 3.918600000000003,
"Molecular Weight": 395.45900000000006,
"QED": 0.3089711254796067
} | C21H18FN3O2S | ['[8*]CC=C', '[10*]N1C(=O)C([13*])S/C1=N\\N=C\\c1ccccc1', '[6*]C(=O)C[8*]', '[16*]c1ccc(F)cc1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CC=C', '[10*]N1C(=O)C([13*])S/C1=N\\N=C\\c1ccccc1', ['8', '10']], ['[6*]C(=O)C[8*]', '[10*]N1C(=O)C([13*])S/C1=N\\N=C\\c1ccccc1', ['8', '13']]] |
O=C1NC(=O)C(c2cn(CCO)c3ccc(Br)cc23)=C1c1coc2ccccc12 | {
"ESOL (logS)": -7.472896200000002,
"LogP": 3.709500000000001,
"Molecular Weight": 451.2760000000001,
"QED": 0.4637522671803364
} | C22H15BrN2O4 | ['[9*]n1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21', '[8*]CCO'] | [['[8*]CCO', '[9*]n1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21', ['8', '9']]] |
CCCNC(=O)c1cccc(NC(=O)COc2ccc(C)cc2)c1 | {
"ESOL (logS)": -8.699616800000001,
"LogP": 3.1523200000000022,
"Molecular Weight": 326.396,
"QED": 0.8211404532162776
} | C19H22N2O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6',... |
COc1cc(Nc2nnc(Cc3c(Cl)cccc3Cl)o2)c(Cl)cc1Cl | {
"ESOL (logS)": -9.538895000000002,
"LogP": 6.026200000000001,
"Molecular Weight": 419.09500000000014,
"QED": 0.5478207527856619
} | C16H11Cl4N3O2 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1Cl', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[16*]c1c(Cl)cccc1Cl'] | [['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1Cl', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1Cl', ['5', '16']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)nc1C | {
"ESOL (logS)": -3.8128222,
"LogP": 0.87144,
"Molecular Weight": 279.32500000000005,
"QED": 0.8064243348492832
} | C11H13N5O2S | ['[14*]c1nnc(C)c(C)n1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(N)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(N)cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nnc(C)c(C)n1', ['5', '14']]] |
NC(=O)c1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1 | {
"ESOL (logS)": -8.0501886,
"LogP": 0.6997000000000002,
"Molecular Weight": 383.44800000000015,
"QED": 0.6224126705227455
} | C21H25N3O4 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[5*]N1CCc2ccccc2C1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1oc(COc2ccc(F)c(C(N)=O)c2F)nc1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.241822000000003,
"LogP": 4.259520000000003,
"Molecular Weight": 378.76200000000006,
"QED": 0.7191231515938714
} | C18H13ClF2N2O3 | ['[14*]c1nc([14*])c(C)o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', '[6*]C(N)=O', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
C[NH2+][C@H]1c2ccccc2OC[C@H]1SC[C@H](O)CO | {
"ESOL (logS)": -4.6083478,
"LogP": -0.2316999999999999,
"Molecular Weight": 270.37399999999997,
"QED": 0.6912621363947317
} | C13H20NO3S+ | ['[15*][C@@H]1COc2ccccc2[C@@H]1[NH2+]C', '[11*]S[11*]', '[4*]C[C@H](O)CO'] | [['[4*]C[C@H](O)CO', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[15*][C@@H]1COc2ccccc2[C@@H]1[NH2+]C', ['11', '15']]] |
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -9.397176400000003,
"LogP": 5.319000000000004,
"Molecular Weight": 414.87200000000007,
"QED": 0.3189148838658792
} | C26H20ClOP | ['[6*]C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
CCN(CCC#N)S(=O)(=O)c1c(C)sc2ccccc12 | {
"ESOL (logS)": -7.1626736000000015,
"LogP": 3.134000000000002,
"Molecular Weight": 308.428,
"QED": 0.8522408140509886
} | C14H16N2O2S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCC#N', '[12*]S(=O)(=O)c1c(C)sc2ccccc12'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1c(C)sc2ccccc12', ['5', '12']]] |
Cc1cc(NC(=O)NCc2nncn2C2CC2)ccc1-n1cnnn1 | {
"ESOL (logS)": -5.7519072,
"LogP": 1.2188199999999998,
"Molecular Weight": 339.36300000000006,
"QED": 0.7219237454514909
} | C15H17N9O | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cnnc1[14*]', '[15*]C1CC1', '[9*]n1cnnn1'] | [['[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*]c1ccc([16*])c(C)c1', ['5', '16']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[9*]n1cnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])c(C)c... |
C=CCN(CC=C)c1nc2[n-]c(C)nc3nc4c(c(c1C#N)c32)CC(=O)N4c1ccc(F)c(F)c1 | {
"ESOL (logS)": -10.106846000000004,
"LogP": 5.247580000000004,
"Molecular Weight": 470.4630000000002,
"QED": 0.4584454212522005
} | C25H18F2N7O- | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]CC=C', '[14*]c1nc2c3c(nc4c(c3c1C#N)CC(=O)N4c1ccc(F)c(F)c1)N=C(C)[N-]2'] | [['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2c3c(nc4c(c3c1C#N)CC(=O)N4c1ccc(F)c(F)c1)N=C(C)[N-]2', ['5', '14']]] |
Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)c1 | {
"ESOL (logS)": -6.174231800000001,
"LogP": 3.6516400000000013,
"Molecular Weight": 356.40300000000013,
"QED": 0.7745309078354152
} | C18H16N2O4S | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)-c1oncc1CO2'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)-c1oncc1CO2', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']]] |
CCc1nnc(CN2CCCC2c2ccc(COC)o2)o1 | {
"ESOL (logS)": -7.3967312,
"LogP": 2.708500000000001,
"Molecular Weight": 291.351,
"QED": 0.8150421384178614
} | C15H21N3O3 | ['[8*]CC', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1ccc([14*])o1', ['13', '14']]] |
COc1ccc(-c2cc(C(=O)NCc3ccccc3)no2)cc1OC | {
"ESOL (logS)": -8.053794600000002,
"LogP": 3.288800000000002,
"Molecular Weight": 338.3630000000001,
"QED": 0.7464477316619441
} | C19H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C([6*])=O', '[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cc([14*])on1',... |
CCn1c(C)cc(C(=O)N2CCN(Cc3csc(C)n3)CC2)c1C | {
"ESOL (logS)": -6.412388800000001,
"LogP": 2.847760000000001,
"Molecular Weight": 346.5000000000001,
"QED": 0.8547337060026419
} | C18H26N4OS | ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
CCC[C@H](Oc1ccc2ccccc2c1)C(=O)O | {
"ESOL (logS)": -7.043895000000001,
"LogP": 3.4719000000000015,
"Molecular Weight": 244.29,
"QED": 0.8755197040810668
} | C15H16O3 | ['[4*][C@@H](CCC)C(=O)O', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1'] | [['[3*]O[3*]', '[4*][C@@H](CCC)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1', ['3', '16']]] |
CN(Cc1ccc2ccccc2c1)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2O)cc1 | {
"ESOL (logS)": -11.850252200000003,
"LogP": 6.4317000000000055,
"Molecular Weight": 522.6260000000002,
"QED": 0.2580616894609934
} | C31H26N2O4S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '... |
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1 | {
"ESOL (logS)": -9.640817200000003,
"LogP": 2.482,
"Molecular Weight": 437.6060000000004,
"QED": 0.6759852082343434
} | C22H35N3O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O... |
O=C(N/N=C/c1ccncc1)c1ccc(C[NH+]2CCOCC2)cc1 | {
"ESOL (logS)": -5.325608400000001,
"LogP": 0.26060000000000083,
"Molecular Weight": 325.39200000000005,
"QED": 0.6120723324540461
} | C18H21N4O2+ | ['[6*]C(=O)N/N=C/c1ccncc1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*][NH+]1CCOCC1'] | [['[4*]C[8*]', '[5*][NH+]1CCOCC1', ['4', '5']], ['[6*]C(=O)N/N=C/c1ccncc1', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(C)cc(NC(=O)C2CC(=O)N(Cc3ccccn3)C2)c1 | {
"ESOL (logS)": -6.233008400000001,
"LogP": 2.685640000000001,
"Molecular Weight": 323.396,
"QED": 0.9407737163446173
} | C19H21N3O2 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
c1ccc(OCCOCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -12.386899000000003,
"LogP": 4.489200000000005,
"Molecular Weight": 416.5650000000001,
"QED": 0.45484177917117385
} | C27H32N2O2 | ['[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16... |
COc1ccccc1COc1ccccc1-c1nc2cccnc2o1 | {
"ESOL (logS)": -8.091387800000003,
"LogP": 4.477400000000004,
"Molecular Weight": 332.35900000000004,
"QED": 0.539248004979778
} | C20H16N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[14*]c1nc2cccnc2o1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1nc2cccnc2o1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CN(C(=O)CC#N)C1CCCN(c2ncnc3[nH]ccc23)C1 | {
"ESOL (logS)": -4.332001399999999,
"LogP": 1.2987799999999996,
"Molecular Weight": 298.3500000000001,
"QED": 0.9222361963787152
} | C15H18N6O | ['[5*]N([5*])C', '[1*]C(=O)CC#N', '[5*]N1CCCC([15*])C1', '[14*]c1ncnc2[nH]ccc12'] | [['[1*]C(=O)CC#N', '[5*]N([5*])C', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[14*]c1ncnc2[nH]ccc12', ['5', '14']], ['[5*]N([5*])C', '[5*]N1CCCC([15*])C1', ['5', '15']]] |
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl | {
"ESOL (logS)": -10.563603400000003,
"LogP": 4.280200000000004,
"Molecular Weight": 523.0770000000002,
"QED": 0.4850433872908262
} | C29H35ClN4O3 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[5*]N1C[C@H]([15*])C(=O)N(C[8*])c2ccccc21', '[1*]C(=O)CC(C)C', '[16*]c1cccc2ccccc12', 'Cl'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(C)C', '[5*]N1C[C@H]([15*])C(=O)N(C[8*])c2ccccc21', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]NC', ['4', '5']], ['[5*]N[5*]', '[5*]N1C[C@H]([15*])C(=O)N(C[8*])c2ccccc21', ['5', '15']], ['[5*]N1C[C@H]([15*])C(=O)N(C[8*])c2ccccc21', '[16*]c1cccc2ccccc1... |
N#Cc1ccc(OCC(=O)NCCc2nc(-c3ccccc3)n[nH]2)cc1 | {
"ESOL (logS)": -8.022824,
"LogP": 2.08108,
"Molecular Weight": 347.378,
"QED": 0.6808880434785503
} | C19H17N5O2 | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
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