smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCCNC(=O)NC(=O)CN1CCOC[C@@H]1C1CC1 | {
"ESOL (logS)": -6.0964594,
"LogP": 0.7231000000000007,
"Molecular Weight": 283.372,
"QED": 0.7048456973542624
} | C14H25N3O3 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOC[C@@H]1[13*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOC[C@@H]1[13*]', ['4', '5']], ['[5*]N1CCOC[C@@H]1[13*]', '[15*]C1CC1', ['13', '15']]] |
N#CNc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4[nH]cnc4c3)n2)cc1NC#N | {
"ESOL (logS)": -9.0746674,
"LogP": 4.644860000000001,
"Molecular Weight": 450.3880000000001,
"QED": 0.20892345486993308
} | C20H13F3N10 | ['[5*]NC#N', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', '[8*]C(F)(F)F', '[5*]N[5*]', '[16*]c1ccc2[nH]cnc2c1', '[5*]NC#N'] | [['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]NC#N', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2[nH]cnc2c1', ['5', '16']], ['[5*]NC#N', '[16*]c1ccc([16*])... |
O=C(NCCSc1ccc(Cl)cc1)NCc1cccnc1 | {
"ESOL (logS)": -8.0410596,
"LogP": 3.326500000000001,
"Molecular Weight": 321.833,
"QED": 0.6336101774235139
} | C15H16ClN3OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1', '[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']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
CC1(C(=O)NC2CCCC2)CCC(=O)N1c1ccc(F)cc1F | {
"ESOL (logS)": -5.693334,
"LogP": 2.9091000000000014,
"Molecular Weight": 322.35499999999996,
"QED": 0.9300665663024114
} | C17H20F2N2O2 | ['[10*]N1C(=O)CCC1([13*])C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1C(=O)CCC1([13*])C', ['6', '13']], ['[10*]N1C(=O)CCC1([13*])C', '[16*]c1ccc(F)cc1F', ['10', '16']]] |
NS(=O)(=O)c1ccc(Nc2nc(NNC(=O)c3ccncc3)nc(Nc3ccccn3)n2)cc1 | {
"ESOL (logS)": -8.649140599999999,
"LogP": 1.5530999999999984,
"Molecular Weight": 478.4980000000001,
"QED": 0.23092856236221562
} | C20H18N10O3S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N[5*]', '[6*]C(=O)NNc1nc([14*])nc([14*])n1', '[16*]c1ccncc1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[5*]N[5*]', '[6*]C(=O)NNc1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[6*]C(=O)NNc1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[6*]C(=O)NNc1nc([14*])nc([14*])n1', '[16*]c1ccncc1', ['6', '16']]] |
CNC1CN(c2nc(N)nc3c2CCCc2ccccc2-3)C1 | {
"ESOL (logS)": -3.7115929999999997,
"LogP": 1.6224999999999994,
"Molecular Weight": 295.39000000000004,
"QED": 0.8811065207363954
} | C17H21N5 | ['[5*]NC', '[5*]N1CC([15*])C1', '[14*]c1nc(N)nc2c1CCCc1ccccc1-2'] | [['[5*]N1CC([15*])C1', '[14*]c1nc(N)nc2c1CCCc1ccccc1-2', ['5', '14']], ['[5*]NC', '[5*]N1CC([15*])C1', ['5', '15']]] |
CC(C)C(=O)Nc1ccc2cn(-c3ccc(Cl)cc3)nc2c1 | {
"ESOL (logS)": -6.433727600000001,
"LogP": 4.273400000000003,
"Molecular Weight": 313.788,
"QED": 0.7844574029071499
} | C17H16ClN3O | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[9*]n1cc2ccc([16*])cc2n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc2ccc([16*])cc2n1', ['5', '16']], ['[9*]n1cc2ccc([16*])cc2n1', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
CCN(CC)C(=O)C1CC=CCC1C(=O)N1CCOCC1 | {
"ESOL (logS)": -5.243729,
"LogP": 1.2959999999999998,
"Molecular Weight": 294.39500000000004,
"QED": 0.7343338349516686
} | C16H26N2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[15*]C1CC=CCC1[15*]', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1[15*]', ['6', '15']]] |
COc1ccnc(NC(=O)COc2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -6.7643694000000005,
"LogP": 2.7611000000000008,
"Molecular Weight": 292.722,
"QED": 0.9203440602848248
} | C14H13ClN2O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']]] |
O=C(c1cccc(F)c1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 | {
"ESOL (logS)": -7.585259800000001,
"LogP": 2.5441000000000003,
"Molecular Weight": 468.4640000000002,
"QED": 0.572473629486062
} | C23H22F2N6O3 | ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', '[10*]N1C[C@H]([13*])OC1=O', '[8*]C[8*]', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnn1', ['8', '9']], ['[8*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])c(F... |
O=C(O)c1cccc(SC(F)(F)F)c1 | {
"ESOL (logS)": -4.3874804,
"LogP": 2.9967000000000006,
"Molecular Weight": 222.18699999999995,
"QED": 0.781334133632616
} | C8H5F3O2S | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[11*]SC(F)(F)F'] | [['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[11*]SC(F)(F)F', '[16*]c1cccc([16*])c1', ['11', '16']]] |
COc1cc(CC(=O)Nc2nnc3ccccn23)ccc1C | {
"ESOL (logS)": -5.644583600000001,
"LogP": 2.22752,
"Molecular Weight": 296.3300000000001,
"QED": 0.8013244016547181
} | C16H16N4O2 | ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nnc2ccccn12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc2ccccn12', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
CCOC(=O)CC[C@@H](C)Nc1c(Cl)cccc1C#N | {
"ESOL (logS)": -7.804570400000001,
"LogP": 3.355380000000002,
"Molecular Weight": 280.755,
"QED": 0.8118180907875702
} | C14H17ClN2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[C@H]([4*])C', '[5*]N[5*]', '[16*]c1c(Cl)cccc1C#N'] | [['[1*]C(=O)CC[C@H]([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(Cl)cccc1C#N', ['5', '16']]] |
C/C=C(/C(=O)OCC)C(O)c1ccccc1Cl | {
"ESOL (logS)": -5.931384600000001,
"LogP": 2.8828000000000014,
"Molecular Weight": 254.713,
"QED": 0.6638860333103814
} | C13H15ClO3 | ['[7*]=CC', '[1*]C(=O)C(=[7*])C([8*])O', '[3*]O[3*]', '[4*]CC', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C(=[7*])C([8*])O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[7*]=CC', '[1*]C(=O)C(=[7*])C([8*])O', ['7', '7']], ['[1*]C(=O)C(=[7*])C([8*])O', '[16*]c1ccccc1Cl', ['8', '16']]] |
COc1ccc(OC(=O)Cc2c(C)nc3c(c2C)c(=O)[nH]n3C)cc1 | {
"ESOL (logS)": -5.7366136,
"LogP": 2.0351399999999997,
"Molecular Weight": 341.36699999999996,
"QED": 0.5795746846236652
} | C18H19N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1c(C)nc2c(c1C)c(=O)[nH]n2C'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc2c(c1C)c(=O)[nH]n2C', ['8', '16']]] |
CN(C)C(=O)c1cccc(NCC(=O)NCC2CCCO2)c1 | {
"ESOL (logS)": -6.4675085999999995,
"LogP": 1.0954999999999995,
"Molecular Weight": 305.37800000000004,
"QED": 0.8253751710653076
} | C16H23N3O3 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '... |
Cc1csc(C2CCCN(C(=O)c3cn(C)nc3C(C)(C)C)C2)n1 | {
"ESOL (logS)": -5.344761600000002,
"LogP": 3.5023200000000028,
"Molecular Weight": 346.50000000000017,
"QED": 0.8360842510722428
} | C18H26N4OS | ['[14*]c1nc(C)cs1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']], ['[14*]c1nc(C)cs1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1 | {
"ESOL (logS)": -7.143776,
"LogP": 0.6667599999999994,
"Molecular Weight": 466.4060000000002,
"QED": 0.12299311095069962
} | C22H18N4O8 | ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1cc(O)c(O)c(O)c1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1cc(O)c(O)c(O)c1'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1cc(O)c(O)c(O)c1', ['7', '7']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1cc(O)c(O)c(O)c1', ['7', '7']]] |
COc1cc(/C=C/C(=O)c2cc3c(cc2OCCN2CCOCC2)OCS3)cc(OC)c1OC | {
"ESOL (logS)": -12.038703800000004,
"LogP": 3.7615000000000025,
"Molecular Weight": 487.57400000000035,
"QED": 0.3677542056052986
} | C25H29NO7S | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[6*]C(=O)C=[7*]', '[16*]c1cc2c(cc1[16*])SCO2', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2c(cc1[16*])SCO2', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCOCC1'... |
COc1ccc([C@H](C(=O)Nc2cc(F)c([Si](C)(C)C)c(F)c2)N(C)C(=O)c2cc(O)no2)cc1 | {
"ESOL (logS)": -9.835662200000002,
"LogP": 3.664200000000003,
"Molecular Weight": 489.55100000000016,
"QED": 0.4910090000847131
} | C23H25F2N3O5Si | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', '[16*]c1cc(F)c([Si](C)(C)C)c(F)c1', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cc(O)no1'] | [['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)c([Si](C)(C)C)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(O)no1', ['6', '14... |
NC(Cc1cc(I)c(Oc2ccccc2)c(I)c1)C(=O)O | {
"ESOL (logS)": -8.661077200000001,
"LogP": 3.642500000000002,
"Molecular Weight": 509.0810000000001,
"QED": 0.604745323496322
} | C15H13I2NO3 | ['[8*]CC(N)C(=O)O', '[16*]c1cc(I)c([16*])c(I)c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1cc(I)c([16*])c(I)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]CC(N)C(=O)O', '[16*]c1cc(I)c([16*])c(I)c1', ['8', '16']]] |
CCC(C)(C)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -8.548009,
"LogP": 3.6357000000000026,
"Molecular Weight": 350.8900000000001,
"QED": 0.735368996460064
} | C19H27ClN2O2 | ['[4*]C(C)(C)CC', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C(C)(C)CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
CC(C(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccccc1F | {
"ESOL (logS)": -6.7215042,
"LogP": 3.280000000000001,
"Molecular Weight": 341.791,
"QED": 0.9278123931219606
} | C15H13ClFNO3S | ['[1*]C(=O)C(C)S(=O)(=O)c1ccccc1F', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C(C)S(=O)(=O)c1ccccc1F', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
N#CC(=C(/N)Sc1ccccc1-c1ccccc1)/C(C#N)=C(\N)Sc1ccccc1-c1ccccc1 | {
"ESOL (logS)": -12.202980400000005,
"LogP": 7.292760000000005,
"Molecular Weight": 502.66800000000023,
"QED": 0.15629514616375553
} | C30H22N4S2 | ['[11*]S/C(N)=C(C#N)/C(C#N)=C(\\N)S[11*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[11*]S/C(N)=C(C#N)/C(C#N)=C(\\N)S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[11*]S/C(N)=C(C#N)/C(C#N)=C(\\N)S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
CC(CNC(=O)Nn1cnc2ccccc21)COCc1ccccc1 | {
"ESOL (logS)": -8.701797200000001,
"LogP": 3.1423000000000014,
"Molecular Weight": 338.41100000000006,
"QED": 0.6952812517798546
} | C19H22N4O2 | ['[4*]CC(C)C[4*]', '[5*]N[5*]', '[1*]C(=O)Nn1cnc2ccccc21', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)Nn1cnc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@H](N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O | {
"ESOL (logS)": -11.8095718,
"LogP": -5.299000000000004,
"Molecular Weight": 533.5390000000004,
"QED": 0.07389133362554738
} | C20H35N7O10 | ['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*][C@@H](CCCCN)C(=O)O'] | [['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[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@@H]([4*]... |
Cc1cc(F)ccc1NC(=O)c1cccc(C)c1N | {
"ESOL (logS)": -4.7219704,
"LogP": 3.2770400000000004,
"Molecular Weight": 258.296,
"QED": 0.8120976122115926
} | C15H15FN2O | ['[16*]c1ccc(F)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1N', ['6', '16']]] |
COC(=O)CCCS(=O)(=O)Nc1ccn(C)n1 | {
"ESOL (logS)": -5.510528599999999,
"LogP": 0.11499999999999932,
"Molecular Weight": 261.303,
"QED": 0.7341832732474666
} | C9H15N3O4S | ['[3*]OC', '[1*]C(=O)CCCS([12*])(=O)=O', '[5*]N[5*]', '[14*]c1ccn(C)n1'] | [['[1*]C(=O)CCCS([12*])(=O)=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[1*]C(=O)CCCS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']]] |
CNCC1CCN(c2ccc(Cl)cc2NC(=O)c2csc3cncnc23)CC1 | {
"ESOL (logS)": -8.131554000000003,
"LogP": 4.032800000000003,
"Molecular Weight": 415.9500000000002,
"QED": 0.6578433260659164
} | C20H22ClN5OS | ['[5*]NC', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1csc2cncnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]NC', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1csc2cncnc12', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Cc1nnc(CNC(=O)Cc2ccc3c(c2)CCCC3)n1C | {
"ESOL (logS)": -5.4925866,
"LogP": 1.8612199999999997,
"Molecular Weight": 298.39,
"QED": 0.9370294622115027
} | C17H22N4O | ['[14*]c1nnc(C)n1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc(C)n1C', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCCC2', ['8', '16']]] |
COCCCSc1nc(-c2cccs2)n[nH]1 | {
"ESOL (logS)": -7.1442156,
"LogP": 2.6618000000000004,
"Molecular Weight": 255.36800000000005,
"QED": 0.6366304897874975
} | C10H13N3OS2 | ['[3*]OC', '[4*]CCC[4*]', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[14*]c1cccs1'] | [['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
COCCNC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)CCC(=O)Nc1ccccn1 | {
"ESOL (logS)": -13.591465000000003,
"LogP": 3.7029200000000024,
"Molecular Weight": 494.6170000000002,
"QED": 0.3740824744310775
} | C26H30N4O4S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[16*]c1ccc(C)cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*... |
O=C(O)C(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O | {
"ESOL (logS)": -8.7162872,
"LogP": 1.2286000000000001,
"Molecular Weight": 360.3660000000001,
"QED": 0.36709784416586366
} | C18H20N2O6 | ['[4*]C([8*])C(=O)O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C([8*])C(=O)O', '[16*]c1ccccc1O', '[16*]c1ccccc1O'] | [['[4*]C([8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(=O)O', '[16*]c1ccccc1O', ['8', '16']], ['[4*]C([8*])C(=O)O', '[16*]c1ccccc1O', ['8', '16']]] |
Cc1cccc(OCC(=O)NCc2ccc(N3CCCC3=O)cc2)c1 | {
"ESOL (logS)": -7.888846000000001,
"LogP": 2.817020000000001,
"Molecular Weight": 338.4070000000001,
"QED": 0.881010001114225
} | C20H22N2O3 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[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(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CC(C)=CCCC1(C)CCC(=O)N(Cc2ncc[nH]2)C1 | {
"ESOL (logS)": -7.118879200000002,
"LogP": 3.2848000000000015,
"Molecular Weight": 275.396,
"QED": 0.8382844671047328
} | C16H25N3O | ['[7*]=C(C)C', '[7*]=CCC[8*]', '[10*]N1CC([15*])(C)CCC1=O', '[8*]C[8*]', '[14*]c1ncc[nH]1'] | [['[7*]=C(C)C', '[7*]=CCC[8*]', ['7', '7']], ['[8*]C[8*]', '[10*]N1CC([15*])(C)CCC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1ncc[nH]1', ['8', '14']], ['[7*]=CCC[8*]', '[10*]N1CC([15*])(C)CCC1=O', ['8', '15']]] |
CCN(CCO)C(=O)c1cc(F)cc(Br)c1 | {
"ESOL (logS)": -5.6876564,
"LogP": 2.0425999999999997,
"Molecular Weight": 290.13199999999995,
"QED": 0.9215821115705144
} | C11H13BrFNO2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[16*]c1cc(F)cc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(Br)c1', ['6', '16']]] |
N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(F)F)cc1 | {
"ESOL (logS)": -5.6859233,
"LogP": 0.8429699999999998,
"Molecular Weight": 324.3309999999999,
"QED": 0.5527108753308824
} | C15H18F2N4O2 | ['[16*]c1ccc(C(=N)N)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)C(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(F)F', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc(C(=N)N)cc1', ['8', '16']]] |
O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cn1)c1cnc2nccn2c1 | {
"ESOL (logS)": -6.6401266,
"LogP": 1.8871,
"Molecular Weight": 393.42800000000005,
"QED": 0.5549249972314109
} | C19H15N5O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc(S(=O)(=O)c2ccccc2)cn1', '[16*]c1cnc2nccn2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2nccn2c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(S(=O)(=O)c2ccccc2)cn1', ['8', '14']]] |
Cc1cccc2sc(NC(=O)CSc3nncn3C)nc12 | {
"ESOL (logS)": -5.8047056,
"LogP": 2.4640199999999997,
"Molecular Weight": 319.4150000000001,
"QED": 0.7479186727295687
} | C13H13N5OS2 | ['[14*]c1nc2c(C)cccc2s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncn1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2c(C)cccc2s1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
O=C1NCCCC[C@H]1N(CCCCCl)S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -9.096275200000003,
"LogP": 3.0184000000000015,
"Molecular Weight": 393.3360000000001,
"QED": 0.5721666318922516
} | C16H22Cl2N2O3S | ['[15*][C@@H]1CCCCNC1=O', '[5*]N([5*])[5*]', '[4*]CCCCCl', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[4*]CCCCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[15*][C@@H]1CCCCNC1=O', ['5', '15']]] |
CCSc1ccccc1C(=O)N1CCC(Oc2ncccn2)CC1 | {
"ESOL (logS)": -7.400888400000001,
"LogP": 3.2722000000000016,
"Molecular Weight": 343.45200000000006,
"QED": 0.7800233806665096
} | C18H21N3O2S | ['[4*]CC', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
Cc1ccc(NC(=O)N2CCCC(O)(CO)CC2)cc1Cl | {
"ESOL (logS)": -4.3688020000000005,
"LogP": 2.3896200000000007,
"Molecular Weight": 312.7969999999999,
"QED": 0.7848454644343452
} | C15H21ClN2O3 | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])(O)CC1', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])(O)CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']], ['[8*]CO', '[5*]N1CCCC([15*])(O)CC1', ['8', '15']]] |
Cc1c(Cl)cc(C(=O)N(C)CCCC2CCCO2)cc1Cl | {
"ESOL (logS)": -8.185383600000002,
"LogP": 4.333020000000004,
"Molecular Weight": 330.255,
"QED": 0.8039819901691212
} | C16H21Cl2NO2 | ['[16*]c1cc(Cl)c(C)c(Cl)c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CCC[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c(C)c(Cl)c1', ['6', '16']], ['[4*]CCC[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Cc1nnc(NC(=O)Cn2ccc(=O)[nH]c2=O)s1 | {
"ESOL (logS)": -2.7042625999999994,
"LogP": -0.6647800000000006,
"Molecular Weight": 267.27,
"QED": 0.7664286547738125
} | C9H9N5O3S | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O', ['8', '9']]] |
CN1CCN(c2c[nH]nc2-c2cc(Cl)c(O)cc2O)CC1 | {
"ESOL (logS)": -3.8990208000000006,
"LogP": 1.8930999999999998,
"Molecular Weight": 308.7690000000001,
"QED": 0.7897606323669475
} | C14H17ClN4O2 | ['[5*]N1CCN(C)CC1', '[14*]c1n[nH]cc1[16*]', '[16*]c1cc(Cl)c(O)cc1O'] | [['[5*]N1CCN(C)CC1', '[14*]c1n[nH]cc1[16*]', ['5', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1cc(Cl)c(O)cc1O', ['14', '16']]] |
NC(=O)COc1ccc(OC(=O)c2cccc(-c3ccoc3)c2)cc1 | {
"ESOL (logS)": -7.8842892,
"LogP": 3.0299000000000014,
"Molecular Weight": 337.331,
"QED": 0.5512337389255619
} | C19H15NO5 | ['[4*]CC(N)=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccoc1', ['16', '16']]] |
Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)C1CCN(c2cnccn2)CC1 | {
"ESOL (logS)": -8.155021800000004,
"LogP": 3.9662400000000027,
"Molecular Weight": 394.56300000000016,
"QED": 0.8337226109021597
} | C24H34N4O | ['[16*]c1cc(C)c([16*])c(C)c1', '[8*]C(C)(C)C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1cnccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]C(C)(C)C', '[16*]c1cc(C)c([16*])c(C)c1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1cc(C)c([16*])c(C)c1', ['8', '16']]] |
Cc1nnc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)s1 | {
"ESOL (logS)": -5.140921799999999,
"LogP": 1.3587199999999995,
"Molecular Weight": 335.311,
"QED": 0.8799322291855043
} | C11H12F3N5O2S | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C(=O)CC([8*])(O)C(F)(F)F', '[14*]c1nccn1C'] | [['[1*]C(=O)CC([8*])(O)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[1*]C(=O)CC([8*])(O)C(F)(F)F', '[14*]c1nccn1C', ['8', '14']]] |
CN(C)S(=O)(=O)N1CCC(C(=O)NCc2cccc(F)c2)CC1 | {
"ESOL (logS)": -6.010217800000001,
"LogP": 0.9603000000000004,
"Molecular Weight": 343.4240000000001,
"QED": 0.865723060519391
} | C15H22FN3O3S | ['[15*]C1CCN(S(=O)(=O)N(C)C)CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCN(S(=O)(=O)N(C)C)CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCc1nn(C)cc1CNC[C@H]1CCC[NH+](CC)C1 | {
"ESOL (logS)": -5.8393820000000005,
"LogP": 0.3869000000000025,
"Molecular Weight": 265.42499999999995,
"QED": 0.7800623348672383
} | C15H29N4+ | ['[8*]CC', '[14*]c1nn(C)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[5*][NH+]1CCC[C@H]([15*])C1', '[4*]CC'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[5*][NH+]1CCC[C@H]([15*])C1', ['4', '5']], ['[8*]CC', '[14*]c1nn(C)cc1[16*]', ['8', '14']], ['[4*]C[8*]', '[5*][NH+]1CCC[C@H]([15*])C1', ['8', '15']], ['[4*]C[8*]', '[14*]c1nn(C)cc1[16*]', ['8', '16']]] |
NC(=O)c1cc(N)ccc1Oc1cccc(Br)c1 | {
"ESOL (logS)": -5.475486399999999,
"LogP": 2.9225000000000003,
"Molecular Weight": 307.147,
"QED": 0.8557807727077321
} | C13H11BrN2O2 | ['[6*]C(N)=O', '[16*]c1ccc(N)cc1[16*]', '[3*]O[3*]', '[16*]c1cccc(Br)c1'] | [['[3*]O[3*]', '[16*]c1ccc(N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(Br)c1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc(N)cc1[16*]', ['6', '16']]] |
Cc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1C | {
"ESOL (logS)": -5.8711564,
"LogP": 2.26854,
"Molecular Weight": 339.3510000000001,
"QED": 0.6342559914750341
} | C18H17N3O4 | ['[16*]c1ccc(C)c(C)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1'] | [['[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']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']]] |
N#CCn1c(CSc2nnnn2C2CC2)nc2ccccc2c1=O | {
"ESOL (logS)": -6.0164622,
"LogP": 1.5337799999999997,
"Molecular Weight": 339.38400000000007,
"QED": 0.6494825080862645
} | C15H13N7OS | ['[8*]CC#N', '[9*]n1c([14*])nc2ccccc2c1=O', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC#N', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '14']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CCCc1nc(CSc2nnc(C)s2)cs1 | {
"ESOL (logS)": -7.062029800000001,
"LogP": 3.5478200000000024,
"Molecular Weight": 271.436,
"QED": 0.7795992684004264
} | C10H13N3S3 | ['[8*]CCC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc(C)s1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CCC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc(C)s1', ['11', '14']]] |
CCOc1ccc(F)c(C(=O)N(C)Cc2cnn(C)c2)c1F | {
"ESOL (logS)": -6.6863552,
"LogP": 2.3692,
"Molecular Weight": 309.31600000000003,
"QED": 0.8517053900193929
} | C15H17F2N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
O=C(COc1ccc(F)cc1F)N(Cc1ccsc1)C1CC1 | {
"ESOL (logS)": -8.3525258,
"LogP": 3.596300000000002,
"Molecular Weight": 323.3640000000001,
"QED": 0.8128192847365615
} | C16H15F2NO2S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1F', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
Cc1c(C(=O)N2CC(C)CC(C)C2)cnn1-c1ccncc1 | {
"ESOL (logS)": -4.603124600000001,
"LogP": 2.6938200000000005,
"Molecular Weight": 298.39,
"QED": 0.85627537667096
} | C17H22N4O | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CC(C)CC(C)C1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(Cc5ccccc5)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC | {
"ESOL (logS)": -13.375437000000002,
"LogP": 4.571500000000003,
"Molecular Weight": 642.1600000000001,
"QED": 0.2655951853657099
} | C34H36ClN7O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C[8*]', '[5*]N1CCN(CN2C(=O)/C(=N\\c3ncc([16*])c(N)n3)c3cc(Cl)ccc32)CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN(CN2C(=O)/C(=N\\c3ncc([16*])c(N)n3)c3cc(Cl)ccc32)CC1', ['4', '5']], ['[8*]C[8*]', '[16*]c1cc([16*])c([16*]... |
O=C1COc2ccc(C(=O)NCCCOC3CCCCC3)cc2N1 | {
"ESOL (logS)": -7.511501,
"LogP": 2.4867,
"Molecular Weight": 332.40000000000003,
"QED": 0.7848130519072204
} | C18H24N2O4 | ['[16*]c1ccc2c(c1)NC(=O)CO2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CO2', ['6', '16']]] |
CC(C(=O)Nc1cccc(Cl)c1)N1CCOCC1 | {
"ESOL (logS)": -4.7217088,
"LogP": 1.9992,
"Molecular Weight": 268.74399999999997,
"QED": 0.911714391251986
} | C13H17ClN2O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cccc(Cl)c1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
COCC(=O)Nc1nnc(C2CC(=O)N(c3ccc(C)cc3)C2)s1 | {
"ESOL (logS)": -6.455464000000001,
"LogP": 1.9519199999999997,
"Molecular Weight": 346.4120000000001,
"QED": 0.8944228698559552
} | C16H18N4O3S | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1', ['10', '16']], ['[14*]c1nnc([14*])s1', '[10*]N1CC([15*])CC1=O', ['14', '15']]] |
COC(=O)CC(NC(=O)c1cc(C)on1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.8275282000000015,
"LogP": 2.6706200000000013,
"Molecular Weight": 322.74800000000005,
"QED": 0.8558043653899161
} | C15H15ClN2O4 | ['[3*]OC', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)on1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)on1', ['6', '14']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
C(=C1\COc2ccccc2C1)\c1ccccc1 | {
"ESOL (logS)": -4.226392400000002,
"LogP": 3.7051000000000025,
"Molecular Weight": 222.28699999999998,
"QED": 0.7144265224093789
} | C16H14O | ['[7*]=Cc1ccccc1', '[7*]=C1COc2ccccc2C1'] | [] |
CN1CCc2ccc(Nc3nnc(-c4cc(-c5cccnc5)cc(C(F)(F)F)c4)o3)cc2C1 | {
"ESOL (logS)": -8.632809400000003,
"LogP": 5.548900000000004,
"Molecular Weight": 451.4520000000001,
"QED": 0.43896388409752884
} | C24H20F3N5O | ['[16*]c1ccc2c(c1)CN(C)CC2', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[16*]c1cc([16*])cc([16*])c1', '[16*]c1cccnc1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CN(C)CC2', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1cc([16*])cc([16*])c1', ['14', '16']], ['[16*]c1cc([16*])cc([16*])c1', '[16*]c1cccnc1', ['16', '16']]] |
COCCCN1CC2(CCN(C(=O)c3cccnc3C)CC2)CC1=O | {
"ESOL (logS)": -6.602915200000001,
"LogP": 1.88122,
"Molecular Weight": 345.4430000000002,
"QED": 0.7646406654592487
} | C19H27N3O3 | ['[3*]OC', '[4*]CCC[8*]', '[5*]N1CCC2(CC1)CC(=O)N([10*])C2', '[1*]C([6*])=O', '[16*]c1cccnc1C'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC(=O)N([10*])C2', ['1', '5']], ['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccnc1C', ['6', '16']], ['[4*]CCC[8*]', '[5*]N1CCC2(CC1)CC(=O)N([10*])C2', ['8', '10']]] |
C=C(c1c(Cl)ccc(Cl)c1OCC(O)CNC(C)(C)C)n1ccnc1 | {
"ESOL (logS)": -9.357824400000002,
"LogP": 3.836700000000002,
"Molecular Weight": 384.3070000000001,
"QED": 0.761796059808272
} | C18H23Cl2N3O2 | ['[16*]c1c(Cl)ccc(Cl)c1C(=C)n1ccnc1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(Cl)ccc(Cl)c1C(=C)n1ccnc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']]] |
CCN(Cc1ccc2c(c1)OCCO2)C(=O)CC1C=CCC1 | {
"ESOL (logS)": -7.203031200000002,
"LogP": 3.162600000000002,
"Molecular Weight": 301.386,
"QED": 0.7841949638639883
} | C18H23NO3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', '[1*]C(=O)C[8*]', '[15*]C1C=CCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
COCCCNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 | {
"ESOL (logS)": -6.1977798,
"LogP": 1.7861999999999998,
"Molecular Weight": 300.39900000000006,
"QED": 0.7860032279958916
} | C15H28N2O4 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]... |
CN(C)c1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1 | {
"ESOL (logS)": -7.980692800000002,
"LogP": 2.574700000000001,
"Molecular Weight": 388.4890000000002,
"QED": 0.7115536865217894
} | C20H24N2O4S | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C(=O)C=[7*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc2c(cc1C)N[C@@]1(C[C@@H]3CCN4C(=O)CCC[C@H](C1)[C@H]34)C(NCc1ccccc1)=N2 | {
"ESOL (logS)": -6.880243600000004,
"LogP": 5.098540000000004,
"Molecular Weight": 442.60700000000014,
"QED": 0.6804489518482175
} | C28H34N4O | ['[5*]NC1=Nc2cc(C)c(C)cc2N[C@]12C[C@H]1CCCC(=O)N3CC[C@@H](C2)[C@@H]13', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]NC1=Nc2cc(C)c(C)cc2N[C@]12C[C@H]1CCCC(=O)N3CC[C@@H](C2)[C@@H]13', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cccc2cnccc12 | {
"ESOL (logS)": -5.892947200000001,
"LogP": 2.3917,
"Molecular Weight": 330.35100000000006,
"QED": 0.6208067996325957
} | C18H14N6O | ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1', '[5*]N[5*]', '[16*]c1cccc2cnccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2cnccc12', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
[C-]#[N+]c1ccc(N2C(=S)N(c3ccc(C)cc3)C3(CCC3)/C2=N/C)cc1C(F)(F)F | {
"ESOL (logS)": -7.704673900000005,
"LogP": 6.1271100000000045,
"Molecular Weight": 428.4830000000002,
"QED": 0.4247839851915953
} | C22H19F3N4S | ['[5*][N+]#[C-]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1C(=S)N([5*])C2(CCC2)/C1=N/C', '[16*]c1ccc(C)cc1', '[8*]C(F)(F)F'] | [['[5*][N+]#[C-]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1C(=S)N([5*])C2(CCC2)/C1=N/C', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1C(=S)N([5*])C2(CCC2)/C1=N/C', '[16*]c1ccc(C)cc1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(C)(C)S)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O | {
"ESOL (logS)": -40.67424310000002,
"LogP": -7.212129999999977,
"Molecular Weight": 1894.1750000000006,
"QED": 0.008452620746710207
} | C85H120N24O22S2 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C(C... | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[... |
Cc1nnc2sc(-c3cccc(O)c3)nn2c1=O | {
"ESOL (logS)": -2.4387462,
"LogP": 1.2270199999999996,
"Molecular Weight": 260.278,
"QED": 0.7113469071766231
} | C11H8N4O2S | ['[14*]c1nn2c(=O)c(C)nnc2s1', '[16*]c1cccc(O)c1'] | [['[14*]c1nn2c(=O)c(C)nnc2s1', '[16*]c1cccc(O)c1', ['14', '16']]] |
CCCc1noc(N)c1-c1ccc(OC)c(OC)c1 | {
"ESOL (logS)": -6.593220800000001,
"LogP": 2.8935000000000013,
"Molecular Weight": 262.30899999999997,
"QED": 0.8966784967621126
} | C14H18N2O3 | ['[8*]CCC', '[14*]c1noc(N)c1[16*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CCC', '[14*]c1noc(N)c1[16*]', ['8', '14']], ['[14*]c1noc(N)c1[16*]', '[16*]c1ccc([16*])c([16*])c1', ['16', '16']]] |
O=C1CC(c2ccccc2)CC2=C1C(c1ccccc1)Nc1ccccc1N2 | {
"ESOL (logS)": -6.831719800000002,
"LogP": 5.666100000000004,
"Molecular Weight": 366.464,
"QED": 0.614200728735923
} | C25H22N2O | ['[13*]C1Nc2ccccc2NC2=C1C(=O)CC([15*])C2', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[13*]C1Nc2ccccc2NC2=C1C(=O)CC([15*])C2', '[16*]c1ccccc1', ['13', '16']], ['[13*]C1Nc2ccccc2NC2=C1C(=O)CC([15*])C2', '[16*]c1ccccc1', ['15', '16']]] |
Cc1ccc(NC(=O)Cn2cnc3ccc(Cl)cc3c2=O)cc1 | {
"ESOL (logS)": -5.650302800000001,
"LogP": 2.997020000000001,
"Molecular Weight": 327.7710000000001,
"QED": 0.8039714177746857
} | C17H14ClN3O2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2ccc(Cl)cc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccc(Cl)cc2c1=O', ['8', '9']]] |
COc1cccc(/C=C/C([O-])=N/S(=O)(=O)Cc2ccccc2)c1 | {
"ESOL (logS)": -7.322622999999999,
"LogP": 1.9971999999999999,
"Molecular Weight": 330.385,
"QED": 0.5992691315862069
} | C17H16NO4S- | ['[3*]OC', '[7*]=Cc1cccc([16*])c1', '[7*]=C/C([O-])=N/S(=O)(=O)C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[7*]=Cc1cccc([16*])c1', '[7*]=C/C([O-])=N/S(=O)(=O)C[8*]', ['7', '7']], ['[7*]=C/C([O-])=N/S(=O)(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)C(=O)Nc1cccc(C(=O)OCC(=O)C(C)(C)C)c1 | {
"ESOL (logS)": -7.0267718000000015,
"LogP": 3.0531000000000015,
"Molecular Weight": 305.374,
"QED": 0.8485967793620317
} | C17H23NO4 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC(=O)C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCN1CCc2ccc(NC(=O)N3CCC(n4cncn4)CC3)cc21 | {
"ESOL (logS)": -5.368257200000001,
"LogP": 2.5295000000000014,
"Molecular Weight": 340.4310000000001,
"QED": 0.9323240821440959
} | C18H24N6O | ['[4*]CC', '[5*]N1CCc2ccc([16*])cc21', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[9*]n1cncn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC', '[5*]N1CCc2ccc([16*])cc21', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc21', ['5', '16']], ['[9*]n1cncn1', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
CCOC(=O)C1=C(N)OC2CC(C)(C)CC(=O)C2C1c1ccccc1 | {
"ESOL (logS)": -5.6250736,
"LogP": 2.907700000000001,
"Molecular Weight": 343.423,
"QED": 0.8538756455948103
} | C20H25NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(N)OC2CC(C)(C)CC(=O)C2C1[15*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(N)OC2CC(C)(C)CC(=O)C2C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(N)OC2CC(C)(C)CC(=O)C2C1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
O=C(CCn1ccc2cc(Cl)ccc21)NCC(O)c1ccco1 | {
"ESOL (logS)": -7.917667400000001,
"LogP": 3.127600000000001,
"Molecular Weight": 332.78700000000003,
"QED": 0.728439228835922
} | C17H17ClN2O3 | ['[1*]C(=O)CC[8*]', '[9*]n1ccc2cc(Cl)ccc21', '[5*]N[5*]', '[4*]CC([8*])O', '[14*]c1ccco1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1ccc2cc(Cl)ccc21', ['8', '9']], ['[4*]CC([8*])O', '[14*]c1ccco1', ['8', '14']]] |
Cc1cc(C(=O)OCC(=O)NC(C)C)c2ccccc2n1 | {
"ESOL (logS)": -5.6467628,
"LogP": 2.22462,
"Molecular Weight": 286.331,
"QED": 0.8750710013245281
} | C16H18N2O3 | ['[16*]c1cc(C)nc2ccccc12', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[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(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2ccccc12', ['6', '16']]] |
O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cn2ccnc2)cc1 | {
"ESOL (logS)": -6.3448376,
"LogP": 2.954900000000001,
"Molecular Weight": 335.36299999999994,
"QED": 0.7960030351065576
} | C19H17N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCc1ccc2oc(C(=O)N3CCC(=O)NCC3C)c(C)c2c1 | {
"ESOL (logS)": -5.750076000000002,
"LogP": 3.0443200000000017,
"Molecular Weight": 328.41200000000003,
"QED": 0.9417673292792444
} | C19H24N2O3 | ['[8*]CCC', '[14*]c1oc2ccc([16*])cc2c1C', '[1*]C([6*])=O', '[5*]N1CCC(=O)NCC1C'] | [['[1*]C([6*])=O', '[5*]N1CCC(=O)NCC1C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1oc2ccc([16*])cc2c1C', ['6', '14']], ['[8*]CCC', '[14*]c1oc2ccc([16*])cc2c1C', ['8', '16']]] |
NC(=O)Cn1cc(NC(=O)N2CCCCCC2)cn1 | {
"ESOL (logS)": -3.798034399999998,
"LogP": 0.7762999999999989,
"Molecular Weight": 265.3169999999999,
"QED": 0.8451587538970601
} | C12H19N5O2 | ['[8*]CC(N)=O', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(N)=O', '[9*]n1cc([16*])cn1', ['8', '9']]] |
COc1ccc(NC(=O)N(CCO)C2CC2)cn1 | {
"ESOL (logS)": -5.381617199999999,
"LogP": 1.0787999999999998,
"Molecular Weight": 251.28599999999994,
"QED": 0.8207854066049816
} | C12H17N3O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CCO', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']]] |
CCc1nc2n(n1)CCC[C@@H]2NC(=O)c1cc([N+](=O)[O-])ccc1C | {
"ESOL (logS)": -5.842904600000001,
"LogP": 2.32202,
"Molecular Weight": 329.3600000000001,
"QED": 0.6846783077993455
} | C16H19N5O3 | ['[8*]CC', '[5*]N[C@H]1CCCn2nc([14*])nc21', '[1*]C([6*])=O', '[16*]c1cc([N+](=O)[O-])ccc1C'] | [['[1*]C([6*])=O', '[5*]N[C@H]1CCCn2nc([14*])nc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc([N+](=O)[O-])ccc1C', ['6', '16']], ['[8*]CC', '[5*]N[C@H]1CCCn2nc([14*])nc21', ['8', '14']]] |
Cc1ccc(-n2c(N)[nH+]c3cnccc32)c(Br)c1 | {
"ESOL (logS)": -3.7722738000000007,
"LogP": 2.4927200000000003,
"Molecular Weight": 304.17100000000005,
"QED": 0.7506791040185313
} | C13H12BrN4+ | ['[16*]c1ccc(C)cc1Br', '[9*]n1c(N)[nH+]c2cnccc21'] | [['[9*]n1c(N)[nH+]c2cnccc21', '[16*]c1ccc(C)cc1Br', ['9', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC... | {
"ESOL (logS)": -105.42455109999982,
"LogP": -7.745310000000168,
"Molecular Weight": 3895.8219999999883,
"QED": 0.009564293065816746
} | C185H301N59O34 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*... | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '... |
NC(=O)c1ccc(N2CCN(CCOc3ccc(F)cc3)CC2)cc1 | {
"ESOL (logS)": -7.418220399999999,
"LogP": 2.1255999999999995,
"Molecular Weight": 343.40200000000004,
"QED": 0.8728844593168268
} | C19H22FN3O2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COC(=O)CNS(=O)(=O)NC(=O)OC(C)(C)C | {
"ESOL (logS)": -3.6320592,
"LogP": -0.4814999999999998,
"Molecular Weight": 268.291,
"QED": 0.6660381976326464
} | C8H16N2O6S | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]NS(=O)(=O)N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]NS(=O)(=O)N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]NS(=O)(=O)N[5*]', ['4', '5']]] |
CC(CO)(NC(=O)NCCC(=O)NC1CCCC1)C1CCCCC1 | {
"ESOL (logS)": -7.964230000000001,
"LogP": 2.0657999999999994,
"Molecular Weight": 339.4800000000002,
"QED": 0.5721796419130238
} | C18H33N3O3 | ['[4*]C([8*])(C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[15*]C1CCCC1', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C([8*])(C)CO', '[15*]C1CCCCC1', ['8', '15'... |
CCCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(=O)CCCCC | {
"ESOL (logS)": -12.222795000000003,
"LogP": 0.19800000000000195,
"Molecular Weight": 444.52500000000026,
"QED": 0.2067229889598056
} | C21H36N2O8 | ['[1*]C(=O)CCCCC', '[5*]N[5*]', '[4*]C[C@@H](O)[C@H]([8*])O', '[13*][C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1[15*]', '[5*]N[5*]', '[1*]C(=O)CCCCC'] | [['[1*]C(=O)CCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H](O)[C@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1[15*]', ['5', '15']], ['[4*]C[C@@H](O)[C@H]([8*])O', '[13*][C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1[15*]', ['8', '13']]] |
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4sc5cc6c(cc5c4Cl)OCO6)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 | {
"ESOL (logS)": -12.7231026,
"LogP": 4.532500000000003,
"Molecular Weight": 692.1979999999998,
"QED": 0.20694558809816688
} | C33H34ClN7O6S | ['[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[14*]c1sc2cc3c(cc2c1Cl)OCO3', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])cn1C', ['5', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])cn1C', ['5', '16']]... |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NC(=O)c4ccco4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 | {
"ESOL (logS)": -9.963131400000002,
"LogP": 2.860900000000001,
"Molecular Weight": 514.9620000000002,
"QED": 0.26809279771334116
} | C26H27ClN2O7 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1ccc(Cl)c([16*])c1', '[6*]C(=O)N/N=C/[C@H]1O[C@@H]([13*])[C@H](O)[C@@H](O)[C@@H]1O', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)N/N=C/[C@H]1O[C@@H]([13*])[C@H](O)[C@@H](O)[C@@H]1O', '[14*]c1ccco1', ['6', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']], ['[6*]C(=O)N/N=C/[C@H]1O[C@... |
CC(C)C(C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C2CC2)c2ccccc2)C(C)(C)C)CSC1(C)C | {
"ESOL (logS)": -16.224003000000003,
"LogP": 3.7140000000000057,
"Molecular Weight": 721.965,
"QED": 0.199214109194705
} | C39H55N5O6S | ['[4*]C(C)C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CSC(C)(C)[C@H]1[13*]', '[1*]C(=O)[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N1CSC(C)(C)[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)C', '[5*]N[5*]', [... |
O=C(O)c1ccc(N/N=C/c2cc(Br)cs2)cc1 | {
"ESOL (logS)": -6.722683400000001,
"LogP": 3.6548000000000016,
"Molecular Weight": 325.187,
"QED": 0.6661183652909761
} | C12H9BrN2O2S | ['[6*]C(=O)O', '[16*]c1ccc(N/N=C/c2cc(Br)cs2)cc1'] | [['[6*]C(=O)O', '[16*]c1ccc(N/N=C/c2cc(Br)cs2)cc1', ['6', '16']]] |
O=C(Cc1ccccc1)Nc1cnc(N2CCOCC2)nc1 | {
"ESOL (logS)": -5.1952172,
"LogP": 1.4944,
"Molecular Weight": 298.346,
"QED": 0.9261337646576254
} | C16H18N4O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(C(=O)N2c3ccccc3C(C(N)=O)CC2C)cc1F | {
"ESOL (logS)": -5.124972800000001,
"LogP": 3.1420200000000014,
"Molecular Weight": 326.37100000000004,
"QED": 0.9212756119930788
} | C19H19FN2O2 | ['[16*]c1ccc(C)c(F)c1', '[1*]C([6*])=O', '[5*]N1c2ccccc2C(C(N)=O)CC1C'] | [['[1*]C([6*])=O', '[5*]N1c2ccccc2C(C(N)=O)CC1C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1', ['6', '16']]] |
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