smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CNC(=O)c1cn(Cc2ccc(F)cc2)c2cccc(N)c2c1=O | {
"ESOL (logS)": -5.0234676,
"LogP": 2.1306999999999996,
"Molecular Weight": 325.34300000000013,
"QED": 0.724326993051007
} | C18H16FN3O2 | ['[5*]NC', '[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCN(Cc1ccn(C)n1)C(=O)CN(c1cc(N(C)C)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1 | {
"ESOL (logS)": -13.004943200000003,
"LogP": 3.4007000000000014,
"Molecular Weight": 550.0810000000002,
"QED": 0.36141751443891806
} | C25H32ClN5O5S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccn(C)n1', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']]... |
CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(C(C)C)cc1 | {
"ESOL (logS)": -11.997496000000005,
"LogP": 7.052220000000007,
"Molecular Weight": 472.67700000000025,
"QED": 0.38716684333706797
} | C30H40N4O | ['[4*]C([8*])(CC)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@H]1CC(C)(C)n2nc(C)c([16*])c2N1', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(CC)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1CC(C)(C)n2nc(C)c([16*])c2N1', ['6', '16']], ['[4*]C([8*])(CC)CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[13*][C@H]1CC(C)(C)n2nc(C)c([16*])c2N1'... |
CCc1ccc(NCC(=O)N2CCC3(CC2)OCCO3)cc1F | {
"ESOL (logS)": -5.833021,
"LogP": 2.1654999999999998,
"Molecular Weight": 322.38,
"QED": 0.922897159229254
} | C17H23FN2O3 | ['[8*]CC', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)OCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)OCCO2', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
COc1ccc(OC)c(CCNC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NC(C)C)sc(=S)n4c3c2)c1 | {
"ESOL (logS)": -10.629972700000001,
"LogP": 3.699690000000002,
"Molecular Weight": 526.6400000000002,
"QED": 0.30186004552396906
} | C25H26N4O5S2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc(=S)n2c1[nH]c(=O)c1ccc([16*])cc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sc(=S)n2c1[n... |
CCCCN(Cc1ccccc1)C(=O)[C@@H](N)CCCCN | {
"ESOL (logS)": -10.148029800000002,
"LogP": 2.2716000000000003,
"Molecular Weight": 291.4390000000001,
"QED": 0.6495409337537109
} | C17H29N3O | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)[C@@H](N)CCCCN'] | [['[1*]C(=O)[C@@H](N)CCCCN', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC1CCC(NCC(=O)Nc2nc3cc4nc(NC(=O)CNC5CCC(C)C5)sc4cc3s2)C1 | {
"ESOL (logS)": -10.806124800000003,
"LogP": 4.339400000000003,
"Molecular Weight": 500.69400000000036,
"QED": 0.3664916436932679
} | C24H32N6O2S2 | ['[15*]C1CCC(C)C1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nc2cc3nc([14*])sc3cc2s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCC(C)C1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc3nc([14*])sc3cc2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2cc3nc([14*])sc3cc2s1', ['5', '14']], ['[5*]N[5*]', '... |
CC[C@H](C)n1ncc(C(=O)N(C)Cc2cc(Cl)cn2C)c1C1CC1 | {
"ESOL (logS)": -8.696271600000003,
"LogP": 3.995600000000003,
"Molecular Weight": 348.8780000000001,
"QED": 0.7915807242970254
} | C18H25ClN4O | ['[8*][C@@H](C)CC', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc(Cl)cn1C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*][C@@H](C)CC', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1cc(Cl)cn1C', ['8', '14']], ['[9*]n1ncc([16*])c1[14*]', '[15*]C1CC1', ['14', '15']]] |
Nc1nccc(N2CCCC(CO)(Cc3ccc(F)cc3F)C2)n1 | {
"ESOL (logS)": -5.771012000000001,
"LogP": 2.1586,
"Molecular Weight": 334.37000000000006,
"QED": 0.8960921648799189
} | C17H20F2N4O | ['[14*]c1ccnc(N)n1', '[5*]N1CCCC([15*])([15*])C1', '[8*]CO', '[8*]C[8*]', '[16*]c1ccc(F)cc1F'] | [['[5*]N1CCCC([15*])([15*])C1', '[14*]c1ccnc(N)n1', ['5', '14']], ['[8*]CO', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]C[8*]', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
c1ccc(CC2NC[C@@H](Cc3ccccc3)N2)cc1 | {
"ESOL (logS)": -5.5869972,
"LogP": 2.3593,
"Molecular Weight": 252.36100000000002,
"QED": 0.8726416715750384
} | C17H20N2 | ['[16*]c1ccccc1', '[8*]C[8*]', '[13*]C1NC[C@@H]([13*])N1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[13*]C1NC[C@@H]([13*])N1', ['8', '13']], ['[8*]C[8*]', '[13*]C1NC[C@@H]([13*])N1', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(CC2COCC2NC(=O)c2cccc3nccnc23)on1 | {
"ESOL (logS)": -5.641519000000001,
"LogP": 1.91372,
"Molecular Weight": 338.3670000000001,
"QED": 0.7814342337626946
} | C18H18N4O3 | ['[14*]c1cc(C)no1', '[8*]C[8*]', '[15*]C1COCC1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2nccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1COCC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2nccnc12', ['6', '16']], ['[8*]C[8*]', '[14*]c1cc(C)no1', ['8', '14']], ['[8*]C[8*]', '[15*]C1COCC1[15*]', ['8', '15']]] |
CC1(C)C(=O)NCCN1C(=O)c1ccc(Cc2ccccc2)cc1 | {
"ESOL (logS)": -5.5165696,
"LogP": 2.628000000000001,
"Molecular Weight": 322.408,
"QED": 0.9442295550657389
} | C20H22N2O2 | ['[5*]N1CCNC(=O)C1(C)C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1(C)C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ncc([N+](=O)[O-])n1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -9.347472000000003,
"LogP": 3.5069200000000027,
"Molecular Weight": 405.5020000000001,
"QED": 0.44451631560002225
} | C23H27N5O2 | ['[9*]n1c([N+](=O)[O-])cnc1C', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c([N+](=O)[O-])cnc1C', ['8', '9']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)N(CCC(CCCN(C)C)(C(N)=O)c1ccccc1F)C(C)C | {
"ESOL (logS)": -12.124014400000002,
"LogP": 3.3995000000000024,
"Molecular Weight": 365.53700000000003,
"QED": 0.6537847252176281
} | C21H36FN3O | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CCCC([8*])(CC[4*])C(N)=O', '[5*]N(C)C', '[16*]c1ccccc1F', '[4*]C(C)C'] | [['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC([8*])(CC[4*])C(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC([8*])(CC[4*])C(N)=O', '[5*]N(C)C', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC([8*])(CC[4*])C(N)=O', '[16*]c1ccccc1F', ['8', '16']]] |
CCC1Oc2ccc(C(=O)CN)cc2N(CC)C1=O | {
"ESOL (logS)": -4.9480128,
"LogP": 1.3519,
"Molecular Weight": 262.30899999999997,
"QED": 0.8313036265001043
} | C14H18N2O3 | ['[8*]CC', '[13*]C1Oc2ccc([16*])cc2N(CC)C1=O', '[6*]C(=O)CN'] | [['[6*]C(=O)CN', '[13*]C1Oc2ccc([16*])cc2N(CC)C1=O', ['6', '16']], ['[8*]CC', '[13*]C1Oc2ccc([16*])cc2N(CC)C1=O', ['8', '13']]] |
CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(Cc3ccccc3)CC2)c1 | {
"ESOL (logS)": -13.776100800000005,
"LogP": 7.580500000000008,
"Molecular Weight": 597.1590000000001,
"QED": 0.2189918281891611
} | C35H37ClN4O3 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1... |
CCN(CC)P(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O | {
"ESOL (logS)": -12.161202000000001,
"LogP": 1.460300000000001,
"Molecular Weight": 587.6150000000004,
"QED": 0.20562646396014464
} | C24H42N7O8P | ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])N(CC)CC', '[3*]O[3*]', '[4*]CC(C)(C)C', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', '[9*]n1cnc2c([14*])nc(N)nc21', '[3*]OC'] | [['[1*]C(=O)[C@H](C)NP(=O)(O[3*])N(CC)CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])N(CC)CC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[9*]n1cnc2c([14*])nc(N)nc21', ['3', '14']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', ['8', '13']], ['[9*]n... |
Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3cccc4ccccc34)c2c1 | {
"ESOL (logS)": -8.438417600000003,
"LogP": 6.615720000000004,
"Molecular Weight": 388.47000000000014,
"QED": 0.377481973304493
} | C27H20N2O | ['[14*]c1cc([16*])c2cc(C)ccc2n1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2cc(C)ccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2cc(C)ccc2n1', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)N1CCCC1C(=O)N(C)c1ccc(F)cc1 | {
"ESOL (logS)": -3.960282,
"LogP": 1.7993999999999999,
"Molecular Weight": 264.3,
"QED": 0.816914632357793
} | C14H17FN2O2 | ['[1*]C(C)=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
Cc1ccc(/C(CS(=O)(=O)c2ccccc2)=N\O)cc1 | {
"ESOL (logS)": -5.931755800000001,
"LogP": 2.647220000000001,
"Molecular Weight": 289.35600000000005,
"QED": 0.5343204070863246
} | C15H15NO3S | ['Cc1ccc(/C(CS(=O)(=O)c2ccccc2)=N\\O)cc1'] | [] |
CCn1cc2nc(SCc3cccc(Cl)c3)n(Cc3ccc(C)cc3)c(=O)c2n1 | {
"ESOL (logS)": -9.615385000000003,
"LogP": 4.915320000000005,
"Molecular Weight": 424.9570000000002,
"QED": 0.3255382357653475
} | C22H21ClN4OS | ['[8*]CC', '[9*]n1cc2nc([14*])n([9*])c(=O)c2n1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[8*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1cc2nc([14*])n([9*])c(=O)c2n1', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc2nc([14*])n([9*])c(=O)c2n1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1cc2nc([14*])n([9*])c(=O)c2n1'... |
CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O | {
"ESOL (logS)": -2.1289790000000006,
"LogP": -1.5297999999999983,
"Molecular Weight": 294.315,
"QED": 0.6229174346076342
} | C12H18N6O3 | ['[5*]N(C)C', '[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](N)[C@H]1O', '[8*]CO'] | [['[5*]N(C)C', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](N)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](N)[C@H]1O', ['9', '13']]] |
CCc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1 | {
"ESOL (logS)": -8.431308200000004,
"LogP": 4.1331200000000035,
"Molecular Weight": 411.5230000000002,
"QED": 0.632994165657272
} | C23H25NO4S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1oc2ccccc2c1C', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1C', ['6', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)oc(=O)c1 | {
"ESOL (logS)": -5.8821228,
"LogP": 2.727000000000001,
"Molecular Weight": 273.24399999999997,
"QED": 0.6314230234008585
} | C14H11NO5 | ['[3*]OC', '[7*]=Cc1cc([16*])cc(=O)o1', '[7*]=Cc1ccc([N+](=O)[O-])cc1'] | [['[3*]OC', '[7*]=Cc1cc([16*])cc(=O)o1', ['3', '16']], ['[7*]=Cc1cc([16*])cc(=O)o1', '[7*]=Cc1ccc([N+](=O)[O-])cc1', ['7', '7']]] |
CN1CCN(c2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)cc2)CC1 | {
"ESOL (logS)": -8.072707200000004,
"LogP": 5.667500000000005,
"Molecular Weight": 436.4810000000001,
"QED": 0.4496530658865152
} | C25H23F3N4 | ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cc([16*])ccc2[nH]1', '[8*]C(F)(F)F'] | [['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1nc2cc([16*])ccc2[nH]1', ['8', '16']], ['[14*]c1nc2cc([16*])ccc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CC(C)[C@@H](C)CC(=O)[C@H](C#N)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -8.228669400000001,
"LogP": 2.693880000000001,
"Molecular Weight": 286.375,
"QED": 0.7833904978261548
} | C17H22N2O2 | ['[1*]C(=O)[C@@H](C#N)C(=O)C[C@H](C)C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H](C#N)C(=O)C[C@H](C)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCNC(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)OC)CC1 | {
"ESOL (logS)": -5.716142600000001,
"LogP": 0.7588000000000001,
"Molecular Weight": 348.4030000000002,
"QED": 0.7668238223239288
} | C17H24N4O4 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16... |
C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)Cc2ccc(C(F)(F)F)cc2)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@H](C)CC)[C@H](C)OC(=O)[C@H](C(C)C)NC1=O | {
"ESOL (logS)": -31.78663379999998,
"LogP": 2.2715999999999834,
"Molecular Weight": 1551.858999999998,
"QED": 0.03802377144459263
} | C77H117F3N14O16 | ['[7*]=CC', '[7*]=C1NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([15*])[C@H](C)OC(=O)[C@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C(C)C', '[8*][C@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[C@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C... | [['[1*]C(=O)[C@H]([4*])[C@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O... |
CCOC(=O)[C@@H](C)Nc1ncc(Br)cc1C | {
"ESOL (logS)": -5.835466000000001,
"LogP": 2.516020000000001,
"Molecular Weight": 287.15700000000004,
"QED": 0.8644923929593691
} | C11H15BrN2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[14*]c1ncc(Br)cc1C'] | [['[1*]C(=O)[C@H]([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(Br)cc1C', ['5', '14']]] |
Cc1ccc(NC(=O)NCC2CCC(C)(C)CC2)cc1C(N)=O | {
"ESOL (logS)": -6.600131200000002,
"LogP": 3.431820000000002,
"Molecular Weight": 317.43300000000005,
"QED": 0.7945423319648072
} | C18H27N3O2 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC(C)(C)CC1', '[6*]C(N)=O'] | [['[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(C)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCC(C)(C)CC1', ['8', '15']]] |
CCN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)C1CCS(=O)(=O)C1 | {
"ESOL (logS)": -6.104243200000002,
"LogP": 1.1146000000000003,
"Molecular Weight": 374.8460000000002,
"QED": 0.6108631286471158
} | C15H19ClN2O5S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(N)c1', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(N)c1', ['6', '16']]] |
CC(N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1 | {
"ESOL (logS)": -9.564373800000006,
"LogP": 5.313300000000005,
"Molecular Weight": 474.35400000000027,
"QED": 0.6390703160493265
} | C22H24Cl2F3N3O | ['[8*]C(C)N', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]C(C)N', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
CC(O)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1 | {
"ESOL (logS)": -9.436366200000002,
"LogP": 3.946880000000003,
"Molecular Weight": 364.48900000000003,
"QED": 0.7560688332119352
} | C23H28N2O2 | ['[8*]C([8*])(C)O', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]C([8*])(C)O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C([8*])(C)O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1cccc(OCC(=O)N2CCCC2)c1)NC1CCCC1 | {
"ESOL (logS)": -6.998476200000001,
"LogP": 2.751900000000001,
"Molecular Weight": 331.41600000000005,
"QED": 0.8713915063019922
} | C18H25N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5',... |
COC(=O)CCC(N)C(=O)c1ccc(OC)cc1C | {
"ESOL (logS)": -6.4530123999999995,
"LogP": 1.4668199999999996,
"Molecular Weight": 265.309,
"QED": 0.622093798991436
} | C14H19NO4 | ['[3*]OC', '[1*]C(=O)CCC(N)C([6*])=O', '[16*]c1ccc([16*])c(C)c1', '[3*]OC'] | [['[1*]C(=O)CCC(N)C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[1*]C(=O)CCC(N)C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
COc1ccc(C2c3ccsc3CCN2C(=O)CN(C(=O)C2CCCCC2)C(C)C)cc1 | {
"ESOL (logS)": -10.015046200000004,
"LogP": 5.048100000000005,
"Molecular Weight": 454.6360000000003,
"QED": 0.6138398844263103
} | C26H34N2O3S | ['[3*]OC', '[5*]N1CCc2sccc2C1c1ccc([16*])cc1', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2sccc2C1c1ccc([16*])cc1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CCc2sccc2C1c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '1... |
COc1ccc(-n2c(SC[N+](=O)[O-])nc3sc4c(c3c2=O)CCCC4)cc1 | {
"ESOL (logS)": -7.819974000000003,
"LogP": 3.6609000000000025,
"Molecular Weight": 403.4850000000003,
"QED": 0.21239767451604788
} | C18H17N3O4S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nc2sc3c(c2c1=O)CCCC3', '[11*]SC[N+](=O)[O-]'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1c([14*])nc2sc3c(c2c1=O)CCCC3', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]SC[N+](=O)[O-]', '[9*]n1c([14*])nc2sc3c(c2c1=O)CCCC3', ['11', '14']]] |
Cc1nc2c(s1)C(NC1CCN(c3ncccc3F)C1)CCC2 | {
"ESOL (logS)": -5.761035200000003,
"LogP": 3.2315200000000024,
"Molecular Weight": 332.44800000000015,
"QED": 0.9368097629840199
} | C17H21FN4S | ['[5*]NC1CCCc2nc(C)sc21', '[5*]N1CCC([15*])C1', '[14*]c1ncccc1F'] | [['[5*]N1CCC([15*])C1', '[14*]c1ncccc1F', ['5', '14']], ['[5*]NC1CCCc2nc(C)sc21', '[5*]N1CCC([15*])C1', ['5', '15']]] |
CCOC(C)C(=O)NC1CCN(S(=O)(=O)C(F)(F)F)CC1 | {
"ESOL (logS)": -5.800740800000001,
"LogP": 0.8416000000000001,
"Molecular Weight": 332.34400000000005,
"QED": 0.8094917655241025
} | C11H19F3N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)C(F)(F)F'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)C(F)(F)F', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
Cn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CNCCCc2ccc(F)cc2)c1 | {
"ESOL (logS)": -11.261484400000004,
"LogP": 3.9189000000000025,
"Molecular Weight": 465.5770000000003,
"QED": 0.41640570710833785
} | C25H32FN7O | ['[14*]c1nnnn1C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*][C@@H]1CCCC[C@H]1[15*]', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccc(F)cc1'] | [['[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*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1CCCC[C@H]1[15*]', ['5', '15']], ['[4*]C[8*]', '[15*][C@@H]1CCCC[C@H]1[... |
Cc1cnn(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ccncc34)c2)c1 | {
"ESOL (logS)": -8.380936200000003,
"LogP": 3.386820000000002,
"Molecular Weight": 402.45800000000014,
"QED": 0.4990073076310403
} | C22H22N6O2 | ['[9*]n1cc(C)cn1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cncc([16*])c1', '[6*]C([6*])=O', '[9*]n1cc([16*])c2cnccc21', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cncc([16*])c1', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2cnccc21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[8*]C(C)C', '[9*]n1cc([16*])c2cnccc21', ['8', '9']]] |
O=C(O)c1ccc(N(Cc2cnc3ccccc3c2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 | {
"ESOL (logS)": -11.533511400000004,
"LogP": 5.995500000000005,
"Molecular Weight": 494.5720000000002,
"QED": 0.3000284793362913
} | C29H22N2O4S | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cnc2ccccc2c1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[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*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cnc2ccccc2c1', ['8', '16']], ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1cc... |
CN(C)C(=O)N1CCC(C(=O)N(C)Cc2cccc(C#N)c2)CC1 | {
"ESOL (logS)": -5.101655600000001,
"LogP": 1.9102799999999995,
"Molecular Weight": 328.4160000000001,
"QED": 0.8510183781987614
} | C18H24N4O2 | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
NC(=O)c1c(F)ccc(OCCCCCCBr)c1F | {
"ESOL (logS)": -9.786905200000001,
"LogP": 3.397800000000002,
"Molecular Weight": 336.17599999999993,
"QED": 0.5843277744747042
} | C13H16BrF2NO2 | ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1F', '[3*]O[3*]', '[4*]CCCCCCBr'] | [['[3*]O[3*]', '[4*]CCCCCCBr', ['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']]] |
CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@@H]1[C@H]2OC(=O)C=Cc1ccccc1 | {
"ESOL (logS)": -8.934024400000002,
"LogP": 3.765400000000003,
"Molecular Weight": 442.5520000000001,
"QED": 0.5335796944297727
} | C26H34O6 | ['[8*]C(C)C', '[15*][C@@H]1C[C@]2([15*])O[C@@]1(C)[C@@H]1CC[C@@H](C)[C@@H]1[C@H]2[15*]', '[3*]O[3*]', '[1*]C(=O)CO', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)CO', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C[C@]2([15*])O[C@@]1(C)[C@@H]1CC[C@@H](C)[C@@H]1[C@H]2[15*]', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1C[C@]2([15*])O[C@@]1(C)[C@@H]1CC[C@@H](C)[C@@H]1[C@H]2[15*]', ['3', '15']], ['[1*]C(=O)C=[7*]', '[7*]... |
CCc1ncc(C(=O)NCCNC(=O)c2cccs2)s1 | {
"ESOL (logS)": -6.950263199999998,
"LogP": 1.9267999999999994,
"Molecular Weight": 309.416,
"QED": 0.8009965208314122
} | C13H15N3O2S2 | ['[8*]CC', '[14*]c1cnc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]CC', '[14*]c1cnc([14*])s1', ['8', '14']]... |
CCCCCC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1 | {
"ESOL (logS)": -8.847464600000002,
"LogP": 4.368200000000003,
"Molecular Weight": 335.4030000000001,
"QED": 0.629676066671897
} | C21H21NO3 | ['[1*]C(=O)CCCCC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[15*]C1C(=O)c2ccccc2C1=O'] | [['[1*]C(=O)CCCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[15*]C1C(=O)c2ccccc2C1=O', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
COc1cccc(NCc2cc3ccccc3[nH]c2=O)c1 | {
"ESOL (logS)": -6.1917714,
"LogP": 3.1488000000000005,
"Molecular Weight": 280.32700000000006,
"QED": 0.7715980150148376
} | C17H16N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', ['8', '16']]] |
N#Cc1ccc(Nc2nccc(C(O)c3ccccc3F)n2)cc1 | {
"ESOL (logS)": -6.411015800000001,
"LogP": 3.312680000000001,
"Molecular Weight": 320.32700000000006,
"QED": 0.7704746495525124
} | C18H13FN4O | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[8*]C([8*])O', '[16*]c1ccccc1F'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[8*]C([8*])O', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[8*]C([8*])O', '[16*]c1ccccc1F', ['8', '16']]] |
CCc1cc(C(=O)Nc2nnc(C3CC3)s2)sc1C | {
"ESOL (logS)": -6.4912610000000015,
"LogP": 3.600120000000002,
"Molecular Weight": 293.41700000000003,
"QED": 0.9367298142350747
} | C13H15N3OS2 | ['[8*]CC', '[14*]c1cc([16*])c(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)s1', ['6', '14']], ['[8*]CC', '[14*]c1cc([16*])c(C)s1', ['8', '16']], ['[14*]c1nnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
Cc1nc2c(c(-c3ccn[nH]3)n1)CC(C)N(C(=O)c1ccc(Cl)cc1Cl)C2 | {
"ESOL (logS)": -6.0475866000000025,
"LogP": 4.068920000000003,
"Molecular Weight": 402.2850000000001,
"QED": 0.701441142726477
} | C19H17Cl2N5O | ['[5*]N1Cc2nc(C)nc([14*])c2CC1C', '[14*]c1ccn[nH]1', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N1Cc2nc(C)nc([14*])c2CC1C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']], ['[5*]N1Cc2nc(C)nc([14*])c2CC1C', '[14*]c1ccn[nH]1', ['14', '14']]] |
CC(NC(=O)c1ccc[nH]c1=O)C(=O)NCC(F)(F)F | {
"ESOL (logS)": -4.317790799999999,
"LogP": 0.17169999999999985,
"Molecular Weight": 291.2289999999999,
"QED": 0.7383408260175521
} | C11H12F3N3O3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', ['6', '16']]] |
CCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCCn2cc[n+](CCCCCCCCCCCC)c2)c1 | {
"ESOL (logS)": -41.62771559999998,
"LogP": 13.867999999999975,
"Molecular Weight": 697.2379999999998,
"QED": 0.04890435115338678
} | C46H88N4+2 | ['[9*]n1cc[n+](CCCCCCCCCCCC)c1', '[8*]CCCCCCCCCCCCCCCC[8*]', '[9*]n1cc[n+](CCCCCCCCCCCC)c1'] | [['[8*]CCCCCCCCCCCCCCCC[8*]', '[9*]n1cc[n+](CCCCCCCCCCCC)c1', ['8', '9']], ['[8*]CCCCCCCCCCCCCCCC[8*]', '[9*]n1cc[n+](CCCCCCCCCCCC)c1', ['8', '9']]] |
Cc1ccc(C)c(C(=O)Nc2ccc(N)cc2C)c1 | {
"ESOL (logS)": -4.8040714,
"LogP": 3.446360000000001,
"Molecular Weight": 254.333,
"QED": 0.8064261529208884
} | C16H18N2O | ['[16*]c1cc(C)ccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(N)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']]] |
O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1nnc(-c2ccccc2)o1 | {
"ESOL (logS)": -8.021832,
"LogP": 1.7873999999999992,
"Molecular Weight": 398.35000000000014,
"QED": 0.5816484682484522
} | C19H15FN4O5 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '1... |
Cc1ccc(-n2nc(C)c(C(=O)OCC(=O)NCC3CC3)n2)c(C)c1 | {
"ESOL (logS)": -7.122476600000001,
"LogP": 1.87556,
"Molecular Weight": 342.3990000000001,
"QED": 0.8101488305988391
} | C18H22N4O3 | ['[16*]c1ccc(C)cc1C', '[9*]n1nc([14*])c(C)n1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(C)n1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[9*]n1nc([14*])c(C)n1', '[16*]c1ccc(C)cc1C',... |
COC(=O)c1ccccc1NC(=O)CN1CCC(NC(=O)c2ccccc2C)CC1 | {
"ESOL (logS)": -8.003960800000002,
"LogP": 2.6145200000000006,
"Molecular Weight": 409.48600000000016,
"QED": 0.7164144272238461
} | C23H27N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[... |
CCn1nccc1C1CCCN1S(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -6.1588136,
"LogP": 2.5679000000000007,
"Molecular Weight": 323.393,
"QED": 0.8687740483328589
} | C15H18FN3O2S | ['[8*]CC', '[9*]n1nccc1[14*]', '[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[8*]CC', '[9*]n1nccc1[14*]', ['8', '9']], ['[5*]N1CCCC1[13*]', '[9*]n1nccc1[14*]', ['13', '14']]] |
O=C(NCCO)NCc1ccc(OC2CCCC2)nc1 | {
"ESOL (logS)": -6.302442999999999,
"LogP": 1.1944999999999995,
"Molecular Weight": 279.34,
"QED": 0.7302424944051757
} | C14H21N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCO', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
O=S1(=O)CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)CC1 | {
"ESOL (logS)": -9.093065000000003,
"LogP": 4.111900000000003,
"Molecular Weight": 573.6400000000001,
"QED": 0.48982133450096377
} | C23H22F3N3O5S3 | ['[5*]N1CCS(=O)(=O)CC1', '[12*]S(=O)(=O)c1ccc2c(c1)OCC[C@@H]2c1ccc([16*])cc1[16*]', '[8*]C(F)(F)F', '[5*]N[5*]', '[14*]c1nccs1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCC[C@@H]2c1ccc([16*])cc1[16*]', ['5', '12']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N1CCS(=O)(=O)CC1', '[12*]S(=O)(=O)c1ccc2c(c1)OCC[C@@H]2c1ccc([16*])cc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc2c(c1)OCC[C@@H]2c1ccc([16*])cc1[16*]', ['8', '16']]] |
COC(=O)C[C@H](C)OC1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3 | {
"ESOL (logS)": -6.7141458000000025,
"LogP": 3.162600000000001,
"Molecular Weight": 384.46900000000016,
"QED": 0.5444304683803541
} | C20H32O7 | ['[3*]OC', '[1*]C(=O)C[C@@H]([4*])C', '[3*]O[3*]', '[13*]C1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3'] | [['[1*]C(=O)C[C@@H]([4*])C', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[13*]C1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', ['3', '13']]] |
O=S(=O)(Nc1cc(-c2cnc3ccccn23)cnc1Cl)c1ccc(F)cc1 | {
"ESOL (logS)": -7.415043600000002,
"LogP": 3.989600000000002,
"Molecular Weight": 402.83800000000014,
"QED": 0.5235075099415463
} | C18H12ClFN4O2S | ['[12*]S(=O)(=O)c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1cnc(Cl)c([16*])c1', '[14*]c1cnc2ccccn12'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cnc(Cl)c([16*])c1', ['5', '16']], ['[14*]c1cnc2ccccn12', '[16*]c1cnc(Cl)c([16*])c1', ['14', '16']]] |
CC[NH2+][C@H]1c2cc3c(cc2[S@](=O)[C@H](C)[C@@H]1C)CCC3 | {
"ESOL (logS)": -4.1399992,
"LogP": 1.9454999999999998,
"Molecular Weight": 278.44100000000003,
"QED": 0.8811814273016301
} | C16H24NOS+ | ['[4*]CC', '[5*][NH2+][C@H]1c2cc3c(cc2[S@](=O)[C@H](C)[C@@H]1C)CCC3'] | [['[4*]CC', '[5*][NH2+][C@H]1c2cc3c(cc2[S@](=O)[C@H](C)[C@@H]1C)CCC3', ['4', '5']]] |
Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4F)CC3)cc2)cc1 | {
"ESOL (logS)": -9.167190800000004,
"LogP": 3.5089200000000025,
"Molecular Weight": 495.5760000000003,
"QED": 0.5657057401219375
} | C26H26FN3O4S | ['[1*]C(=O)CS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C(=O)CS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
CNCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)... | {
"ESOL (logS)": -24.398325400000004,
"LogP": 0.27050000000000274,
"Molecular Weight": 1935.7920000000006,
"QED": 0.0405035803232429
} | C91H105Cl2N11O32 | ['[5*]NC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5[16*])Oc3ccc(cc3Cl)[C@H]2O[3*])NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c([16*])cc(O)cc21', '[3*]O[3*]', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)[C@H](O)[C@@H]1[15*]'... | [['[1*]C(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5[16*])Oc3ccc(cc3Cl)[C@H]2O[3*])NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c([16*])cc(O)cc21', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCCCC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', [... |
CC(C)C(C)NC(=O)N1CCN(C(C)C(=O)N2CCCC2)CC1 | {
"ESOL (logS)": -5.410177800000001,
"LogP": 1.3690000000000002,
"Molecular Weight": 324.46900000000016,
"QED": 0.8496262475415566
} | C17H32N4O2 | ['[4*]C(C)C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCC1', ['1', '5']], ['[4*]C(C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
COc1cc(O)c2c(c1CC=C(C)C)O[C@H](c1c(CC=C(C)C)cc(OC)c(OC)c1CC=C(C)C)[C@@H](O)C2=O | {
"ESOL (logS)": -14.231772400000008,
"LogP": 6.6214000000000075,
"Molecular Weight": 550.6920000000003,
"QED": 0.32107538978050326
} | C33H42O7 | ['[3*]OC', '[13*][C@H]1Oc2c([16*])c([16*])cc(O)c2C(=O)[C@@H]1O', '[7*]=CC[8*]', '[7*]=C(C)C', '[16*]c1cc([16*])c([16*])c([16*])c1[16*]', '[7*]=CC[8*]', '[7*]=C(C)C', '[3*]OC', '[3*]OC', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[3*]OC', '[13*][C@H]1Oc2c([16*])c([16*])cc(O)c2C(=O)[C@@H]1O', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1[16*]', ['3', '16']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[... |
CCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)n[nH]c1=O | {
"ESOL (logS)": -7.271886799999999,
"LogP": 2.32904,
"Molecular Weight": 320.418,
"QED": 0.8006492520361204
} | C15H20N4O2S | ['[8*]CCC', '[9*]n1c([14*])n[nH]c1=O', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[8*]CCC', '[9*]n1c([14*])n[nH]c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])n[nH]c1=O', ['11', '14']]] |
CC(=O)Nc1cccc(CNS(=O)(=O)c2ccc(F)c(C)c2)c1 | {
"ESOL (logS)": -6.9153482,
"LogP": 2.5710200000000007,
"Molecular Weight": 336.38800000000003,
"QED": 0.8810405817119275
} | C16H17FN2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(C)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(C)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C1Nc2ccccc2N=C(c2ccc3c(c2)OCO3)C1N(C(=O)c1ccnc2ccccc12)c1ccccc1 | {
"ESOL (logS)": -9.226382400000004,
"LogP": 5.752000000000004,
"Molecular Weight": 526.5520000000002,
"QED": 0.32184946870459685
} | C32H22N4O4 | ['[15*]C1C(=O)Nc2ccccc2N=C1c1ccc2c(c1)OCO2', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccnc2ccccc12', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1C(=O)Nc2ccccc2N=C1c1ccc2c(c1)OCO2', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccnc2ccccc12', ['6', '16']]] |
Cc1ccccc1NC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O | {
"ESOL (logS)": -5.914858200000001,
"LogP": 3.436840000000002,
"Molecular Weight": 336.39500000000004,
"QED": 0.769202593372214
} | C19H20N4O2 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(CCN2CCC(Nc3nc4nc5ccc(C)cc5nc4c(=O)[nH]3)CC2)cc1 | {
"ESOL (logS)": -8.522603400000001,
"LogP": 3.3023200000000017,
"Molecular Weight": 444.5390000000002,
"QED": 0.4406138656223104
} | C25H28N6O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[14*]c1nc2nc3ccc(C)cc3nc2c(=O)[nH]1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2nc3ccc(C)cc3nc2c(=O)[nH]1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOC(=O)C(C)Sc1nnc(-c2ccc(F)cc2)o1 | {
"ESOL (logS)": -6.820424600000001,
"LogP": 2.9194000000000013,
"Molecular Weight": 296.323,
"QED": 0.6241141193956431
} | C13H13FN2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O/N=C/C1=CC=CCC1 | {
"ESOL (logS)": -2.230925,
"LogP": 1.7227999999999999,
"Molecular Weight": 123.15499999999999,
"QED": 0.32118332567559776
} | C7H9NO | ['O/N=C/C1=CC=CCC1'] | [] |
COC1CCC(CC(=O)NCc2nccc(N)n2)CC1 | {
"ESOL (logS)": -5.6040962,
"LogP": 1.2702999999999998,
"Molecular Weight": 278.35600000000005,
"QED": 0.8461832066887895
} | C14H22N4O2 | ['[3*]OC', '[15*]C1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nccc(N)n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nccc(N)n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
CCC/C(=N\N=C(/S)N1CCCCCC1)c1cccnn1 | {
"ESOL (logS)": -6.343634200000001,
"LogP": 3.1426000000000016,
"Molecular Weight": 305.45099999999996,
"QED": 0.4022732204956363
} | C15H23N5S | ['CCC/C(=N\\N=C(/S)N1CCCCCC1)c1cccnn1'] | [] |
CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCCc1ccccc1 | {
"ESOL (logS)": -10.738194200000006,
"LogP": 5.793200000000006,
"Molecular Weight": 365.56100000000015,
"QED": 0.6707621396025951
} | C25H35NO | ['[8*]CCC', '[5*]N1C[C@H](C)[C@@]([15*])(C)C[C@H]1[13*]', '[16*]c1cccc(O)c1', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[4*]CCC[8*]', '[5*]N1C[C@H](C)[C@@]([15*])(C)C[C@H]1[13*]', ['4', '5']], ['[8*]CCC', '[5*]N1C[C@H](C)[C@@]([15*])(C)C[C@H]1[13*]', ['8', '13']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1C[C@H](C)[C@@]([15*])(C)C[C@H]1[13*]', '[16*]c1cccc(O)c1', ['15', '16']]] |
CC(C)CCCCCCCCCCCCCCOCCOP(=O)(O)CO[C@H](CO)Cn1cnc2c(N)ncnc21 | {
"ESOL (logS)": -24.697829400000003,
"LogP": 5.689400000000006,
"Molecular Weight": 585.727,
"QED": 0.09773656881415775
} | C28H52N5O6P | ['[4*]CCCCCCCCCCCCCCC(C)C', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OCP(=O)(O)O[3*]', '[4*][C@@H](C[8*])CO', '[9*]n1cnc2c(N)ncnc21'] | [['[3*]O[3*]', '[4*]CCCCCCCCCCCCCCC(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OCP(=O)(O)O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OCP(=O)(O)O[3*]', '[4*][C@@H](C[8*])CO', ['3', '4']], ['[4*][C@@H](C[8*])CO', '[9*]n1cnc2c(N)ncnc21', ['8', '9']]] |
CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)cc3)nnn2-c2nonc2N)cc1 | {
"ESOL (logS)": -8.4025804,
"LogP": 2.37052,
"Molecular Weight": 432.44400000000013,
"QED": 0.3341703606741243
} | C21H20N8O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1nnc([14*])c1[14*]', '[6*]C(=O)N/N=C/c1ccc(C)cc1', '[14*]c1nonc1N'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)N/N=C/c1ccc(C)cc1', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[9*]n1nnc([14*])c1[14*]', '[14*]c1nonc1N', ['9', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOc1ccccc1C(N)C(=O)NCCCO | {
"ESOL (logS)": -6.4900778,
"LogP": 0.5837000000000001,
"Molecular Weight": 252.31399999999994,
"QED": 0.6198289007043446
} | C13H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C(=O)C([8*])N', '[5*]N[5*]', '[4*]CCCO'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(Nc1ccn(-c2ccccc2)n1)c1cc(F)c(F)c(F)c1F | {
"ESOL (logS)": -6.1936420000000005,
"LogP": 3.681000000000001,
"Molecular Weight": 335.26000000000005,
"QED": 0.4508422484013134
} | C16H9F4N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[16*]c1ccccc1', '[16*]c1cc(F)c(F)c(F)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(F)c(F)c(F)c1F', ['6', '16']], ['[9*]n1ccc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
CC1CC(=O)NN=C1c1ccc2nc(-c3ccc(CN)cc3)oc2c1 | {
"ESOL (logS)": -5.4437178,
"LogP": 2.8136,
"Molecular Weight": 334.3790000000001,
"QED": 0.7699649475102526
} | C19H18N4O2 | ['[14*]c1nc2ccc(C3=NNC(=O)CC3C)cc2o1', '[16*]c1ccc([16*])cc1', '[8*]CN'] | [['[8*]CN', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2ccc(C3=NNC(=O)CC3C)cc2o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC3)cc2)nc1C(N)=O | {
"ESOL (logS)": -8.0040958,
"LogP": 0.9586399999999995,
"Molecular Weight": 543.5730000000001,
"QED": 0.3112182735354214
} | C27H33N3O9 | ['[14*]c1nc([14*])c(C)nc1C', '[16*]c1ccc([16*])cc1', '[15*][C@H]1CC[C@H]([15*])CC1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[6*]C(=O)O', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[6*]C(=O)O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['6', '13']], ['[6*]C(N)=O', '[14*]c1nc([14*])c(C)nc1C', ['6', '14']], ['[1*]C(=O)C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8... |
COc1cc2c(cc1-c1ccc(C(F)(F)F)cc1)C(=O)CO2 | {
"ESOL (logS)": -5.525524000000001,
"LogP": 3.956100000000002,
"Molecular Weight": 308.25500000000005,
"QED": 0.8422761738368021
} | C16H11F3O3 | ['[3*]OC', '[16*]c1cc2c(cc1[16*])C(=O)CO2', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1cc2c(cc1[16*])C(=O)CO2', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1cc2c(cc1[16*])C(=O)CO2', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CCCN(CCc1ccc(NC(=O)CCC(N)C(=O)NCCCCC(NC(=O)CCC(=O)NCCOCCOCCNC(=O)C(CCCCNC(C)=O)NC(C)=O)C(N)=O)cc1)C1CCc2c(O)cccc2C1 | {
"ESOL (logS)": -32.9055104,
"LogP": 1.363699999999996,
"Molecular Weight": 1023.2869999999995,
"QED": 0.04285041945698341
} | C52H82N10O11 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CCC(N)C([1*])=O', '[5*]N[5*]', '[4*]CCCCC([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])CCCC[4*]', '[5*]N[5*]', ... | [['[1*]C(=O)CCC(N)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC(N)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=... |
CC(C)Oc1cccc(CNC(=O)NC2CCOC2C)c1 | {
"ESOL (logS)": -6.5665018,
"LogP": 2.4504,
"Molecular Weight": 292.37899999999996,
"QED": 0.8761114196793048
} | C16H24N2O3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCOC1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCOC1C', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCCCc1[nH]c(SCC(=O)Nc2nccs2)nc1C | {
"ESOL (logS)": -8.529030200000001,
"LogP": 3.2480200000000012,
"Molecular Weight": 310.44800000000004,
"QED": 0.770169856691949
} | C13H18N4OS2 | ['[8*]CCCC', '[14*]c1nc(C)c([14*])[nH]1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[8*]CCCC', '[14*]c1nc(C)c([14*])[nH]1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc(C)c([14*])[nH]1', ['11', '14']]] |
CCc1[nH]c(C(=O)NCCc2ccccc2F)c(C)c1C(=O)OC | {
"ESOL (logS)": -7.764468600000001,
"LogP": 2.7837200000000015,
"Molecular Weight": 332.3750000000001,
"QED": 0.7991984828783447
} | C18H21FN2O3 | ['[8*]CC', '[14*]c1[nH]c([14*])c(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1F', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c([14*])c(C)c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c([14*])c(C)c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1[nH]c([14*])c(C)c1[16*]', ['8', '14']], ['... |
O=C(CCc1nc2ccccc2[nH]1)Nc1nc(-c2ccccc2)n[nH]1 | {
"ESOL (logS)": -6.977834400000001,
"LogP": 2.9193000000000007,
"Molecular Weight": 332.367,
"QED": 0.5230194451356037
} | C18H16N6O | ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2[nH]1', '[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCOc1ccc(CN(C)C(=O)NCc2nnc3n2CCC3)cc1 | {
"ESOL (logS)": -7.1640028000000004,
"LogP": 1.9645999999999997,
"Molecular Weight": 329.4040000000001,
"QED": 0.8792548188669719
} | C17H23N5O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCC2'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']], ['[4*]C... |
CCN(CC(=O)c1cc(C)[nH]c1C)CC(F)(F)F | {
"ESOL (logS)": -6.668122200000001,
"LogP": 2.6984400000000015,
"Molecular Weight": 262.275,
"QED": 0.8281351058750509
} | C12H17F3N2O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC([6*])=O', '[16*]c1cc(C)[nH]c1C', '[4*]CC(F)(F)F'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1cc(C)[nH]c1C', ['6', '16']]] |
Cc1nn(C)cc1C(C)NC(=O)c1noc2c1CC(C(C)(C)C)CC2 | {
"ESOL (logS)": -5.915513400000002,
"LogP": 3.358520000000002,
"Molecular Weight": 344.4590000000001,
"QED": 0.9264649382008933
} | C19H28N4O2 | ['[16*]c1cn(C)nc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc2c1CC([15*])CC2', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc2c1CC([15*])CC2', ['6', '14']], ['[8*]C(C)(C)C', '[14*]c1noc2c1CC([15*])CC2', ['8', '15']], ['[4*]C([8*])C', '[16*]c1cn(C)nc1C', ['8', '16']]] |
Cc1cccc(COC2CCC3C2OCCN3Cc2ccccn2)n1 | {
"ESOL (logS)": -7.0367024,
"LogP": 2.733620000000001,
"Molecular Weight": 339.43899999999996,
"QED": 0.8381739066287344
} | C20H25N3O2 | ['[14*]c1cccc(C)n1', '[4*]C[8*]', '[3*]O[3*]', '[5*]N1CCOC2C([15*])CCC21', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCOC2C([15*])CCC21', ['3', '15']], ['[4*]C[8*]', '[5*]N1CCOC2C([15*])CCC21', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCc1noc(C)c1C(=O)NCCc1ccc(Cl)cc1 | {
"ESOL (logS)": -7.089080800000001,
"LogP": 3.1713200000000015,
"Molecular Weight": 292.76599999999996,
"QED": 0.9207032702141443
} | C15H17ClN2O2 | ['[8*]CC', '[14*]c1noc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1noc(C)c1[16*]', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 | {
"ESOL (logS)": -9.551823600000004,
"LogP": 4.155400000000004,
"Molecular Weight": 502.5680000000003,
"QED": 0.36774624065796735
} | C24H27FN4O5S | ['[12*]S(=O)(=O)c1ccccc1[N+](=O)[O-]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[14*]c1noc2cc(F)ccc12'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1[N+](=O)[O-]', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[14*]c1noc2cc(F)ccc12', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
COc1ccc2c(c1)nc(C(=O)NCC(C)C)n2C | {
"ESOL (logS)": -5.329866,
"LogP": 1.9676999999999998,
"Molecular Weight": 261.325,
"QED": 0.9150750705144124
} | C14H19N3O2 | ['[3*]OC', '[14*]c1nc2cc([16*])ccc2n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2cc([16*])ccc2n1C', ['3', '16']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2n1C', ['6', '14']]] |
COc1ccc(C(O)CNC(=O)Cc2csc(C(C)(C)C)n2)cc1 | {
"ESOL (logS)": -7.7686466,
"LogP": 2.841500000000001,
"Molecular Weight": 348.4680000000001,
"QED": 0.841981796050241
} | C18H24N2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC([8*])O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
N=C(N)NC(=O)c1ccccc1-c1nc2cc([N+](=O)[O-])ccc2[nH]1 | {
"ESOL (logS)": -4.5863230999999995,
"LogP": 1.7613699999999999,
"Molecular Weight": 324.3,
"QED": 0.25031407486896884
} | C15H12N6O3 | ['[5*]NC(=N)N', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[14*]c1nc2cc([N+](=O)[O-])ccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]NC(=N)N', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[14*]c1nc2cc([N+](=O)[O-])ccc2[nH]1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CN(C)c1cccc(C(=O)NCCc2ccc3c(c2)OCCO3)c1 | {
"ESOL (logS)": -6.806324200000001,
"LogP": 2.4963000000000006,
"Molecular Weight": 326.3960000000001,
"QED": 0.9171027052911326
} | C19H22N2O3 | ['[5*]N(C)C', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
C#CCNC(=O)c1nnn(-c2ccc(F)cc2)c1C | {
"ESOL (logS)": -4.0102138,
"LogP": 1.07782,
"Molecular Weight": 258.256,
"QED": 0.8379190688763549
} | C13H11FN4O | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[9*]n1nnc([14*])c1C', '[16*]c1ccc(F)cc1', ['9', '16']]] |
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