smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Nc1nc(-c2nccs2)c2cnn(Cc3ccccc3F)c2n1 | {
"ESOL (logS)": -5.268654,
"LogP": 2.7194000000000003,
"Molecular Weight": 326.36,
"QED": 0.6257451599502318
} | C15H11FN6S | ['[9*]n1ncc2c([14*])nc(N)nc21', '[14*]c1nccs1', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[8*]C[8*]', '[9*]n1ncc2c([14*])nc(N)nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[9*]n1ncc2c([14*])nc(N)nc21', '[14*]c1nccs1', ['14', '14']]] |
CCCOc1ncccc1CNC(=O)NCc1ccncc1 | {
"ESOL (logS)": -7.913068399999999,
"LogP": 2.2648,
"Molecular Weight": 300.36199999999997,
"QED": 0.8221340394143866
} | C16H20N4O2 | ['[4*]CCC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[4*]C[8*]',... |
O=C(CSc1ccc(Br)cc1)Nc1c(C(=O)O)oc2ccccc12 | {
"ESOL (logS)": -8.576102400000003,
"LogP": 4.6243000000000025,
"Molecular Weight": 406.2570000000002,
"QED": 0.6046368714485203
} | C17H12BrNO4S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(Br)cc1', '[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', '[6*]C(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', ['5', '16']], ['[6*]C(=O)O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']], ['[11*]S[11*]', '[16*]c1ccc(Br)cc1', ['11', '16']]] |
COc1cc2nc(C)c(=O)n(CC#N)c2cc1OC | {
"ESOL (logS)": -4.056234,
"LogP": 1.2456999999999998,
"Molecular Weight": 259.265,
"QED": 0.8284913353966938
} | C13H13N3O3 | ['[3*]OC', '[9*]n1c(=O)c(C)nc2cc([16*])c([16*])cc21', '[8*]CC#N', '[3*]OC'] | [['[3*]OC', '[9*]n1c(=O)c(C)nc2cc([16*])c([16*])cc21', ['3', '16']], ['[3*]OC', '[9*]n1c(=O)c(C)nc2cc([16*])c([16*])cc21', ['3', '16']], ['[8*]CC#N', '[9*]n1c(=O)c(C)nc2cc([16*])c([16*])cc21', ['8', '9']]] |
CC1COc2ccccc2C1OC(=O)c1cnn(C)c1 | {
"ESOL (logS)": -4.156705799999999,
"LogP": 2.3467000000000002,
"Molecular Weight": 272.304,
"QED": 0.7874056440407629
} | C15H16N2O3 | ['[3*]OC1c2ccccc2OCC1C', '[1*]C([6*])=O', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[3*]OC1c2ccccc2OCC1C', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']]] |
Cc1cc(C)n2nc(C(=O)OCc3nccs3)nc2n1 | {
"ESOL (logS)": -4.3052072,
"LogP": 1.5546399999999998,
"Molecular Weight": 289.32000000000005,
"QED": 0.6803816521763905
} | C12H11N5O2S | ['[14*]c1nc2nc(C)cc(C)n2n1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc2nc(C)cc(C)n2n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)C(O)(O)C2(O)O3 | {
"ESOL (logS)": -3.826472600000002,
"LogP": -1.1015000000000004,
"Molecular Weight": 952.6480000000005,
"QED": 0.049056291618448516
} | C41H28O27 | ['[13*][C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]3[C@H]1OC(=O)c1cc(O)c(O)c4c1[C@@H]1C(=CC(=O)C(O)(O)C1(O)O4)C(=O)O[C@@H]32', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(O)c(O)c(O)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]3[C@H]1OC(=O)c1cc(O)c(O)c4c1[C@@H]1C(=CC(=O)C(O)(O)C1(O)O4)C(=O)O[C@@H]32', ['3', '13']], ['[1*]C([6*])=O', '[16*]c1cc(O)c(O)c(O)c1', ['6', '16']]] |
CC(C)(C)c1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1 | {
"ESOL (logS)": -17.9852268,
"LogP": 9.363800000000001,
"Molecular Weight": 574.844,
"QED": 0.21685627795099763
} | C38H52F2N2 | ['[8*]C(C)(C)C', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[4*]CCCCCC([8*])[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1', '[8*]C(C)(C)C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC([8*])[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[4*]CC... |
NS(=O)(=O)N1CCN(CC=Cc2ccccc2)CC1 | {
"ESOL (logS)": -4.608729200000001,
"LogP": 0.520900000000001,
"Molecular Weight": 281.3810000000001,
"QED": 0.8747646384685384
} | C13H19N3O2S | ['[5*]N1CCN(S(N)(=O)=O)CC1', '[4*]CC=[7*]', '[7*]=Cc1ccccc1'] | [['[4*]CC=[7*]', '[5*]N1CCN(S(N)(=O)=O)CC1', ['4', '5']], ['[4*]CC=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
CC(C(=O)N(C)c1ccccc1)S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -6.0654086000000005,
"LogP": 2.511800000000001,
"Molecular Weight": 303.383,
"QED": 0.8718129657802628
} | C16H17NO3S | ['[1*]C(=O)C(C)S(=O)(=O)c1ccccc1', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)S(=O)(=O)c1ccccc1', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']]] |
O=C(NCC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 | {
"ESOL (logS)": -7.025118000000003,
"LogP": 2.741500000000001,
"Molecular Weight": 347.4150000000002,
"QED": 0.65381523945517
} | C18H25N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
Cc1nn(C)cc1CNC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1C2 | {
"ESOL (logS)": -4.0509862000000005,
"LogP": -0.2430799999999993,
"Molecular Weight": 290.3430000000001,
"QED": 0.8286142847981458
} | C15H20N3O3- | ['[16*]c1cn(C)nc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1[15*]', '[6*]C(=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1[15*]', ['6', '15']], ['[6*]C(=O)[O-]', '[15*][C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1[15*]', ['6', '15']], ['[4*]C[8*]', '[16*]c1cn(C)nc1C', ['8', '16']]] |
NC(=O)CCN1CCCC(CO)(CC2CC2)C1 | {
"ESOL (logS)": -5.904083399999999,
"LogP": 0.7363999999999995,
"Molecular Weight": 240.34699999999995,
"QED": 0.7192561647369661
} | C13H24N2O2 | ['[4*]CCC(N)=O', '[5*]N1CCCC([15*])([15*])C1', '[8*]CO', '[8*]C[8*]', '[15*]C1CC1'] | [['[4*]CCC(N)=O', '[5*]N1CCCC([15*])([15*])C1', ['4', '5']], ['[8*]CO', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]C[8*]', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
O=C(O)CSc1c[nH]c2ccccc12 | {
"ESOL (logS)": -4.5580728,
"LogP": 2.3446,
"Molecular Weight": 207.25400000000002,
"QED": 0.7594248811910087
} | C10H9NO2S | ['[4*]CC(=O)O', '[11*]S[11*]', '[16*]c1c[nH]c2ccccc12'] | [['[4*]CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1c[nH]c2ccccc12', ['11', '16']]] |
N#CC1(NC(=O)[C@H](Cc2ccc(OCC3CC3)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1 | {
"ESOL (logS)": -12.006512000000003,
"LogP": 3.3620800000000015,
"Molecular Weight": 522.9680000000001,
"QED": 0.4208325763464329
} | C26H24ClFN6O3 | ['[15*]C1(C#N)CC1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[15*]C1(C#N)CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '... |
O=c1[nH]c2ccccc2n2c(=O)c(-c3ccccc3)nn12 | {
"ESOL (logS)": -2.7298551999999994,
"LogP": 1.3024999999999998,
"Molecular Weight": 278.27099999999996,
"QED": 0.5702347685270537
} | C15H10N4O2 | ['[14*]c1nn2c(=O)[nH]c3ccccc3n2c1=O', '[16*]c1ccccc1'] | [['[14*]c1nn2c(=O)[nH]c3ccccc3n2c1=O', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(C)n(CCCNc2cc(C(F)(F)F)nc3ncnn23)n1 | {
"ESOL (logS)": -6.6647582,
"LogP": 2.45864,
"Molecular Weight": 339.32500000000005,
"QED": 0.7230637430327548
} | C14H16F3N7 | ['[9*]n1nc(C)cc1C', '[4*]CCC[8*]', '[5*]N[5*]', '[14*]c1cc([14*])n2ncnc2n1', '[8*]C(F)(F)F'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n2ncnc2n1', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])n2ncnc2n1', ['8', '14']]] |
CC(C)c1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1 | {
"ESOL (logS)": -5.455175200000001,
"LogP": 2.9962800000000014,
"Molecular Weight": 296.3740000000001,
"QED": 0.8711864893898973
} | C17H20N4O | ['[8*]C(C)C', '[14*]c1nc(C#N)c([14*])o1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1nc(C#N)c([14*])o1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[8*]C(C)C', '[14*]c1nc(C#N)c([14*])o1', ['8', '14']]] |
Nc1ccc2[nH]c3nnc(-c4ccc(O)cc4)n3c2c1 | {
"ESOL (logS)": -3.0609132,
"LogP": 2.1654,
"Molecular Weight": 265.276,
"QED": 0.45975820819418034
} | C14H11N5O | ['[14*]c1nnc2[nH]c3ccc(N)cc3n12', '[16*]c1ccc(O)cc1'] | [['[14*]c1nnc2[nH]c3ccc(N)cc3n12', '[16*]c1ccc(O)cc1', ['14', '16']]] |
COc1cccc2c1CNCC2 | {
"ESOL (logS)": -2.2387309999999996,
"LogP": 1.3409,
"Molecular Weight": 163.21999999999997,
"QED": 0.6742454542610806
} | C10H13NO | ['[3*]OC', '[16*]c1cccc2c1CNCC2'] | [['[3*]OC', '[16*]c1cccc2c1CNCC2', ['3', '16']]] |
CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC... | {
"ESOL (logS)": -58.13236840000001,
"LogP": -7.4156999999999496,
"Molecular Weight": 2460.686999999997,
"QED": 0.01719348850019181
} | C111H150N24O36S2 | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[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*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', [... |
Cc1cc(NC(=O)COc2ccc(Cl)cc2)c2cc(F)ccc2n1 | {
"ESOL (logS)": -7.416121200000002,
"LogP": 4.353220000000003,
"Molecular Weight": 344.7730000000001,
"QED": 0.7649941341457379
} | C18H14ClFN2O2 | ['[16*]c1cc(C)nc2ccc(F)cc12', '[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*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(C)nc2ccc(F)cc12', ['5', '16']]] |
N#C[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1 | {
"ESOL (logS)": -8.0675108,
"LogP": 3.626380000000002,
"Molecular Weight": 513.0470000000001,
"QED": 0.46410975105703167
} | C17H10Br2N2O2Se | ['[8*]C[Se]C#N', '[16*]c1ccc([16*])cc1', '[8*]CN1C(=O)C(=O)c2cc(Br)cc(Br)c21'] | [['[8*]C[Se]C#N', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CN1C(=O)C(=O)c2cc(Br)cc(Br)c21', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Nc1nc(N2CCOCC2)c2ncn(CC(=O)NCCC(=O)NO)c2n1 | {
"ESOL (logS)": -4.516853200000002,
"LogP": -1.7431999999999972,
"Molecular Weight": 364.36600000000016,
"QED": 0.3442193596129759
} | C14H20N8O4 | ['[9*]n1cnc2c([14*])nc(N)nc21', '[5*]N1CCOCC1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCC(=O)NO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(=O)NO', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[9*]n1cnc2c([14*])nc(N)nc21', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c([14*])nc(N)nc21', ['8', '9']]] |
Cc1nc2ccc(F)cc2n1C1C[C@@H]2CC[C@H](C1)N2CCC(NC(=O)C1CC[S+]([O-])CC1)c1cccc(F)c1 | {
"ESOL (logS)": -11.337369000000006,
"LogP": 5.197120000000005,
"Molecular Weight": 554.7070000000003,
"QED": 0.4078850440114982
} | C30H36F2N4O2S | ['[9*]n1c(C)nc2ccc(F)cc21', '[5*]N1[C@@H]2CC[C@H]1CC([15*])C2', '[4*]CCC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC[S+]([O-])CC1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC([4*])[8*]', '[5*]N1[C@@H]2CC[C@H]1CC([15*])C2', ['4', '5']], ['[4*]CCC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC[S+]([O-])CC1', ['6', '15']], ['[4*]CCC([4*])[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[9*]n1c(C)nc2ccc(F)cc21', '[5*]N1[C@@H]2... |
CN(C)c1ncccc1C(=O)NCC1CCCCC1 | {
"ESOL (logS)": -5.704838800000001,
"LogP": 2.457700000000001,
"Molecular Weight": 261.36899999999997,
"QED": 0.9052384789400979
} | C15H23N3O | ['[5*]N(C)C', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
Cc1ccc(S(=O)(=O)NCc2ccccc2)c(N)c1 | {
"ESOL (logS)": -5.4785418,
"LogP": 2.05572,
"Molecular Weight": 276.36100000000005,
"QED": 0.8395176818265042
} | C14H16N2O2S | ['[12*]S(=O)(=O)c1ccc(C)cc1N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1N', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)C1CC(=O)N(C23CC4CC(CC(C4)C2)C3)C1 | {
"ESOL (logS)": -5.159708200000001,
"LogP": 2.3668000000000005,
"Molecular Weight": 291.3910000000001,
"QED": 0.7499876629879865
} | C17H25NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['10', '15']]] |
Cc1ccc(Cl)c(NC(=O)COC(=O)c2cc[n+]([O-])cc2)c1Cl | {
"ESOL (logS)": -6.392451,
"LogP": 2.7307200000000007,
"Molecular Weight": 355.177,
"QED": 0.5194265562382984
} | C15H12Cl2N2O4 | ['[16*]c1c(Cl)ccc(C)c1Cl', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc[n+]([O-])cc1'] | [['[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*]c1c(Cl)ccc(C)c1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc[n+]([O-])cc1', ['6', '16']]] |
CC(NC(=O)NCCc1cccs1)c1ccccn1 | {
"ESOL (logS)": -6.6473174,
"LogP": 2.7460000000000013,
"Molecular Weight": 275.377,
"QED": 0.8812626720172176
} | C14H17N3OS | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1ccccn1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C(NCCC1=CCCCC1)C(Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12 | {
"ESOL (logS)": -11.580931600000003,
"LogP": 4.1311000000000035,
"Molecular Weight": 463.6030000000001,
"QED": 0.4671965563758771
} | C26H29N3O3S | ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', '[4*]CCC1=CCCCC1', '[16*]c1ccccc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2cccnc12'] | [['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2cccnc12', ['5', '12']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCc1ccc(CNC(=O)c2ccc3nc(SCc4ccc(F)cc4)n(C)c3c2)cc1 | {
"ESOL (logS)": -10.841195400000004,
"LogP": 5.497100000000005,
"Molecular Weight": 433.55200000000013,
"QED": 0.39176222018208445
} | C25H24FN3OS | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2n1C', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2n1C', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c... |
COc1ccccc1C(=O)N1CCN(C(=O)NC2CCCCC2)CC1 | {
"ESOL (logS)": -5.5097856000000025,
"LogP": 2.4953000000000003,
"Molecular Weight": 345.44300000000027,
"QED": 0.9154659830414881
} | C19H27N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COC(=O)C1(N)CC2=C(CN(C(=O)OCc3ccccc3)C2)C1 | {
"ESOL (logS)": -4.6332244,
"LogP": 1.5996999999999995,
"Molecular Weight": 316.3570000000001,
"QED": 0.6764124680392918
} | C17H20N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CC2=C(C1)CC([15*])(N)C2', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CC2=C(C1)CC([15*])(N)C2', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CC2=C(C1)CC([15*])(N)C2', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1c(O)cc2c(c1C)OC(C)(CCC(=O)O)CC2 | {
"ESOL (logS)": -5.2320404,
"LogP": 2.95754,
"Molecular Weight": 264.32099999999997,
"QED": 0.8804321572816745
} | C15H20O4 | ['[13*]C1(C)CCc2cc(O)c(C)c(C)c2O1', '[8*]CCC(=O)O'] | [['[8*]CCC(=O)O', '[13*]C1(C)CCc2cc(O)c(C)c(C)c2O1', ['8', '13']]] |
N#Cc1ccc(CC(=O)c2cc3n(n2)CCCC3)nc1 | {
"ESOL (logS)": -4.585317199999999,
"LogP": 1.9114799999999998,
"Molecular Weight": 266.3039999999999,
"QED": 0.7954839672627474
} | C15H14N4O | ['[14*]c1ccc(C#N)cn1', '[6*]C(=O)C[8*]', '[14*]c1cc2n(n1)CCCC2'] | [['[6*]C(=O)C[8*]', '[14*]c1cc2n(n1)CCCC2', ['6', '14']], ['[6*]C(=O)C[8*]', '[14*]c1ccc(C#N)cn1', ['8', '14']]] |
CCCNC(=O)c1nsc(C(=O)NCCc2cccs2)c1N | {
"ESOL (logS)": -7.7208726,
"LogP": 1.8990999999999998,
"Molecular Weight": 338.458,
"QED": 0.7180707631471067
} | C14H18N4O2S2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14... |
CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccccc1OC(C)C | {
"ESOL (logS)": -7.3803316000000025,
"LogP": 3.1536000000000017,
"Molecular Weight": 373.4780000000001,
"QED": 0.6437521699137163
} | C19H23N3O3S | ['[4*]CC', '[11*]S[11*]', '[14*]c1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccccc1[16*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccccc1[16*]', ['3', '16']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccccc1[16*]', ['11', '14']]] |
O=C(Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)c1ccc(F)cc1 | {
"ESOL (logS)": -10.996181600000003,
"LogP": 3.796800000000002,
"Molecular Weight": 554.5480000000002,
"QED": 0.3226052106073393
} | C28H26F4N6O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N1CCN([5*])CC1', '[4*]CC([8*])(O)C[8*]', '[9*]n1cncn1', '[16*]c1ccc(F)cc1F', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(O)C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]CC([8*])(O)C[8*]', '[9*]n1cncn1', ['8'... |
COc1c2c(c(O)c3c1C(=O)c1coc(C)c1C3=O)OCO2 | {
"ESOL (logS)": -3.0638572,
"LogP": 1.8063200000000001,
"Molecular Weight": 302.23800000000006,
"QED": 0.731945129120035
} | C15H10O7 | ['[3*]OC', '[16*]c1c2c(c(O)c3c1C(=O)c1coc(C)c1C3=O)OCO2'] | [['[3*]OC', '[16*]c1c2c(c(O)c3c1C(=O)c1coc(C)c1C3=O)OCO2', ['3', '16']]] |
Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)O2 | {
"ESOL (logS)": -10.142566000000002,
"LogP": 2.8676600000000017,
"Molecular Weight": 532.5710000000003,
"QED": 0.26031050692984425
} | C25H28N2O9S | ['[13*]C1(C)CCc2c(C)c(O)c(C)c(C)c2O1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[14*]c1no[n+]([O-])c1S(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1no[n+]([O-])c1S(=O)(=O)c1ccccc1', ['3', '14']], ['[1*]C([6*])=O', '[13*]C1(C)CCc2c(C)c(O)c(C)c(C)c2O1', ['6', '13']]] |
CC(C(=O)O)c1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | {
"ESOL (logS)": -9.680390200000001,
"LogP": 5.186400000000003,
"Molecular Weight": 635.961,
"QED": 0.454550658636334
} | C15H11I3O4 | ['[8*]C(C)C(=O)O', '[16*]c1cc(I)c([16*])c(I)c1', '[3*]O[3*]', '[16*]c1ccc(O)c(I)c1'] | [['[3*]O[3*]', '[16*]c1cc(I)c([16*])c(I)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(O)c(I)c1', ['3', '16']], ['[8*]C(C)C(=O)O', '[16*]c1cc(I)c([16*])c(I)c1', ['8', '16']]] |
Fc1ccc(C2NCCc3c2cc(F)c(Cl)c3F)nc1 | {
"ESOL (logS)": -4.367971000000002,
"LogP": 3.387400000000002,
"Molecular Weight": 298.695,
"QED": 0.8164507937874351
} | C14H10ClF3N2 | ['Fc1ccc(C2NCCc3c2cc(F)c(Cl)c3F)nc1'] | [] |
CC(C)CN1CCN(C(=O)c2cc(F)c(F)c(F)c2)CCC1=O | {
"ESOL (logS)": -5.4973428,
"LogP": 2.434400000000001,
"Molecular Weight": 328.3340000000001,
"QED": 0.7998162189808944
} | C16H19F3N2O2 | ['[8*]CC(C)C', '[5*]N1CCC(=O)N([10*])CC1', '[1*]C([6*])=O', '[16*]c1cc(F)c(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC(=O)N([10*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)c(F)c(F)c1', ['6', '16']], ['[8*]CC(C)C', '[5*]N1CCC(=O)N([10*])CC1', ['8', '10']]] |
O=P(O)(O)C(O)C1CCCCC1 | {
"ESOL (logS)": -2.863399399999999,
"LogP": 1.0628,
"Molecular Weight": 194.16699999999992,
"QED": 0.5742261527481015
} | C7H15O4P | ['[8*]C(O)P(=O)(O)O', '[15*]C1CCCCC1'] | [['[8*]C(O)P(=O)(O)O', '[15*]C1CCCCC1', ['8', '15']]] |
Cc1cc(OCc2ccc(C(=O)n3cccn3)o2)ccc1Cl | {
"ESOL (logS)": -6.768227400000002,
"LogP": 3.705420000000003,
"Molecular Weight": 316.744,
"QED": 0.7360321884086177
} | C16H13ClN2O3 | ['[16*]c1ccc(Cl)c(C)c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[6*]C(=O)n1cccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(C)c1', ['3', '16']], ['[6*]C(=O)n1cccn1', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
CC1CN(C(=O)C(C)NS(=O)(=O)c2ccccc2)CC(C)O1 | {
"ESOL (logS)": -5.1169876,
"LogP": 0.9891999999999996,
"Molecular Weight": 326.41800000000006,
"QED": 0.8951254516539041
} | C15H22N2O4S | ['[5*]N1CC(C)OC(C)C1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
CCCCN(CCCC)CC(O)c1cc2ccc(C(F)(F)F)cc2c2sccc12 | {
"ESOL (logS)": -13.277579800000005,
"LogP": 7.008900000000007,
"Molecular Weight": 423.54400000000004,
"QED": 0.40010532466970555
} | C23H28F3NOS | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CC([8*])O', '[16*]c1ccc2cc([16*])c3ccsc3c2c1', '[8*]C(F)(F)F'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc2cc([16*])c3ccsc3c2c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc2cc([16*])c3ccsc3c2c1', ['8', '16']]] |
Cc1cc(Cl)c(N2C(=O)c3cccc4cccc(c34)C2=O)c(Cl)c1 | {
"ESOL (logS)": -5.967530200000002,
"LogP": 5.255620000000002,
"Molecular Weight": 356.2080000000001,
"QED": 0.5582641102924067
} | C19H11Cl2NO2 | ['[16*]c1c(Cl)cc(C)cc1Cl', '[10*]N1C(=O)c2cccc3cccc(c23)C1=O'] | [['[10*]N1C(=O)c2cccc3cccc(c23)C1=O', '[16*]c1c(Cl)cc(C)cc1Cl', ['10', '16']]] |
CCCc1noc(C2CCCN(C(=O)c3cccs3)C2)n1 | {
"ESOL (logS)": -6.318640600000001,
"LogP": 3.1034000000000015,
"Molecular Weight": 305.403,
"QED": 0.8705973889808531
} | C15H19N3O2S | ['[8*]CCC', '[14*]c1noc([14*])n1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]CCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CCOC(=O)c1cccc(-c2ccc(N3CCOCC3)nn2)c1 | {
"ESOL (logS)": -5.7056604,
"LogP": 2.1569000000000003,
"Molecular Weight": 313.357,
"QED": 0.8060250850762064
} | C17H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[14*]c1ccc([14*])nn1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCOCC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1ccc([14*])nn1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CC(NC(=O)c1cccnc1SC1CCCC1)c1ccccn1 | {
"ESOL (logS)": -7.761657600000002,
"LogP": 4.002300000000003,
"Molecular Weight": 327.453,
"QED": 0.9015451804499708
} | C18H21N3OS | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[11*]S[11*]', '[15*]C1CCCC1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C([8*])C', '[14*]c1ccccn1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ncccc1[16*]', ['11', '14']], ['[11*]S[11*]', '[15*]C1CCCC1', ['11', '15']]] |
CC(C)(C)C(=O)c1sc2[nH]c(=O)c(C(=O)O)cc2c1N | {
"ESOL (logS)": -3.9391024000000003,
"LogP": 2.0988,
"Molecular Weight": 294.33200000000005,
"QED": 0.7339061612605409
} | C13H14N2O4S | ['[6*]C(=O)C(C)(C)C', '[14*]c1sc2[nH]c(=O)c([16*])cc2c1N', '[6*]C(=O)O'] | [['[6*]C(=O)C(C)(C)C', '[14*]c1sc2[nH]c(=O)c([16*])cc2c1N', ['6', '14']], ['[6*]C(=O)O', '[14*]c1sc2[nH]c(=O)c([16*])cc2c1N', ['6', '16']]] |
Cc1cc(OCC2CCC(C(=O)O)C2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl | {
"ESOL (logS)": -8.766450800000001,
"LogP": 3.833800000000002,
"Molecular Weight": 429.86400000000015,
"QED": 0.6337904580177699
} | C20H20ClN5O4 | ['[16*]c1cc(C)c(Cl)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCC([15*])C1', '[6*]C(=O)O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cnc(C#N)cn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1cnc(C#N)cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(C)c(Cl)cc1[16*]', ['5', '16']], ['[6*]C(=O)O', '[15*]C1CCC(... |
CCc1cccc(N(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccncc2)c1 | {
"ESOL (logS)": -8.836889400000002,
"LogP": 3.798300000000003,
"Molecular Weight": 423.54200000000014,
"QED": 0.6515115931045344
} | C22H25N5O2S | ['[8*]CC', '[16*]c1cccc([16*])c1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1csnn1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csnn1', ['6', '14']], ['[8*]CC', '... |
CN(C(=O)Cc1ccsc1)C1CCCc2ccccc21 | {
"ESOL (logS)": -6.108312400000001,
"LogP": 3.8266000000000027,
"Molecular Weight": 285.412,
"QED": 0.8390967773594934
} | C17H19NOS | ['[5*]N(C)C1CCCc2ccccc21', '[1*]C(=O)C[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[5*]N(C)C1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CN(Cc1cnn(C)c1)C(=O)Cn1nnc(-c2cccs2)n1 | {
"ESOL (logS)": -5.4797746,
"LogP": 0.7936999999999996,
"Molecular Weight": 317.378,
"QED": 0.6948255558094497
} | C13H15N7OS | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[9*]n1nnc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
COCC(=O)NCc1c(C)cc(C)nc1-c1ccc(OC)cc1 | {
"ESOL (logS)": -7.560270200000001,
"LogP": 2.6366400000000008,
"Molecular Weight": 314.38500000000005,
"QED": 0.8902313304871954
} | C18H22N2O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc(C)cc(C)c1[16*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)cc(C)c1[16*]', ['8', '16']], ['[14*]c1nc(C)cc(C)c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(CN2CCC(CNC(=O)c3cc4ccc5cccnc5c4[nH]3)CC2)cc1 | {
"ESOL (logS)": -8.707637000000004,
"LogP": 4.666520000000004,
"Molecular Weight": 412.5370000000002,
"QED": 0.5008893174090927
} | C26H28N4O | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccc3cccnc3c2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccc3cccnc3c2[nH]1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=c1c(/C=N/Nc2nc(N3CCOCC3)c3ccsc3n2)coc2ccc(O)cc12 | {
"ESOL (logS)": -6.3885318,
"LogP": 2.7859,
"Molecular Weight": 423.45400000000006,
"QED": 0.38056839359876937
} | C20H17N5O4S | ['[14*]c1nc(N/N=C/c2coc3ccc(O)cc3c2=O)nc2sccc12', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1nc(N/N=C/c2coc3ccc(O)cc3c2=O)nc2sccc12', ['5', '14']]] |
Cc1ccccc1CC(=O)N1CCC(S(N)(=O)=O)C1 | {
"ESOL (logS)": -3.8156226,
"LogP": 0.4269200000000005,
"Molecular Weight": 282.365,
"QED": 0.8725202696551796
} | C13H18N2O3S | ['[16*]c1ccccc1C', '[1*]C(=O)C[8*]', '[5*]N1CCC(S(N)(=O)=O)C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(S(N)(=O)=O)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CN(C)c1ccc(C=CC(=O)c2nc3ccccc3[nH]2)cc1 | {
"ESOL (logS)": -6.5631448,
"LogP": 3.5250000000000012,
"Molecular Weight": 291.3539999999999,
"QED": 0.5907411655144987
} | C18H17N3O | ['[5*]N(C)C', '[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', '[14*]c1nc2ccccc2[nH]1'] | [['[5*]N(C)C', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[14*]c1nc2ccccc2[nH]1', ['6', '14']], ['[7*]=Cc1ccc([16*])cc1', '[6*]C(=O)C=[7*]', ['7', '7']]] |
C#CCOc1ccccc1/C=N/Cc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -7.2240496,
"LogP": 1.9651,
"Molecular Weight": 328.39300000000003,
"QED": 0.6499413590891718
} | C17H16N2O3S | ['[4*]CC#C', '[3*]O[3*]', '[8*]C/N=C/c1ccccc1[16*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[8*]C/N=C/c1ccccc1[16*]', ['3', '16']], ['[8*]C/N=C/c1ccccc1[16*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
CCCCC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 | {
"ESOL (logS)": -8.5351206,
"LogP": 2.667600000000001,
"Molecular Weight": 338.4730000000002,
"QED": 0.8310115873614893
} | C17H26N2O3S | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[1*]C(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
CCS(=O)(=O)C[C@@H](C)NC(=O)c1ccc(OC(F)F)cc1 | {
"ESOL (logS)": -7.842168999999999,
"LogP": 1.841,
"Molecular Weight": 321.34499999999997,
"QED": 0.8315875144625133
} | C13H17F2NO4S | ['[4*][C@H](C)CS(=O)(=O)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H](C)CS(=O)(=O)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCc1c(C)nc2n(c1=O)CC(C(=O)NCC(F)(F)F)CS2 | {
"ESOL (logS)": -4.6973237999999995,
"LogP": 1.51452,
"Molecular Weight": 335.351,
"QED": 0.850826618321267
} | C13H16F3N3O2S | ['[8*]CC', '[15*]C1CSc2nc(C)c([16*])c(=O)n2C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CSc2nc(C)c([16*])c(=O)n2C1', ['6', '15']], ['[8*]CC', '[15*]C1CSc2nc(C)c([16*])c(=O)n2C1', ['8', '16']]] |
CCC1CCCCN1C(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)cc2c1O | {
"ESOL (logS)": -9.208523800000005,
"LogP": 4.823600000000005,
"Molecular Weight": 488.0090000000002,
"QED": 0.5565578423450729
} | C24H26ClN3O4S | ['[8*]CC', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc2ncc([16*])c(O)c2c1', '[5*]N([5*])C', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc2ncc([16*])c(O)c2c1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc2ncc([16*])c(O)c2c1', ['6', '16']], ['[8*]CC', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
Cn1cc(-c2cnc3ccc(NC(=O)c4ccccc4)cc3c2)cn1 | {
"ESOL (logS)": -6.215113000000001,
"LogP": 3.8876000000000017,
"Molecular Weight": 328.37500000000006,
"QED": 0.6205498247567648
} | C20H16N4O | ['[16*]c1cnn(C)c1', '[16*]c1ccc2ncc([16*])cc2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2ncc([16*])cc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[16*]c1cnn(C)c1', '[16*]c1ccc2ncc([16*])cc2c1', ['16', '16']]] |
CCOC(=O)CC(C)CNC(=O)Nc1cccc(C#N)c1 | {
"ESOL (logS)": -7.1073974,
"LogP": 2.2690800000000007,
"Molecular Weight": 289.33500000000004,
"QED": 0.7857944407502586
} | C15H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC(C)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)CC(C)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
Cc1csc(C(NC(=O)c2cc(C(N)=O)cn2C)C2CC2)n1 | {
"ESOL (logS)": -6.167205000000001,
"LogP": 1.7700200000000004,
"Molecular Weight": 318.4020000000001,
"QED": 0.8800719679425224
} | C15H18N4O2S | ['[14*]c1nc(C)cs1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[6*]C(N)=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cn1C', ['6', '16']], ['[4*]C([8*])[8*]', '[14*]c1nc(C)cs1', ['8', '14']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']]] |
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSC(=S)N1CCCC1 | {
"ESOL (logS)": -8.788498400000002,
"LogP": 2.1586,
"Molecular Weight": 473.6420000000002,
"QED": 0.6030557397722499
} | C19H27N3O5S3 | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCOCC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]SC(=S)N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]SC(=S)N1CCCC1', ['4', '11']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(... |
O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1c2ccccc2c2cc(Cl)ccc21)C(=O)O | {
"ESOL (logS)": -12.714384000000003,
"LogP": 4.049700000000002,
"Molecular Weight": 447.91500000000013,
"QED": 0.3290146392199438
} | C23H26ClNO6 | ['[8*]CCCCC[C@@H](O)C[C@](O)(CC(=O)O)C(=O)O', '[9*]n1c2ccccc2c2cc(Cl)ccc21'] | [['[8*]CCCCC[C@@H](O)C[C@](O)(CC(=O)O)C(=O)O', '[9*]n1c2ccccc2c2cc(Cl)ccc21', ['8', '9']]] |
CC(=O)Nc1ccc(N2CC(C(=O)N3CCN(C)CC3)CC2=O)cc1 | {
"ESOL (logS)": -4.351670000000001,
"LogP": 0.7719000000000003,
"Molecular Weight": 344.41500000000013,
"QED": 0.8791380961901901
} | C18H24N4O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N1CCN(C)CC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
C=CCN1CCN(c2ccncc2S(=O)(=O)N2CCN(C)CC2)CC1 | {
"ESOL (logS)": -5.615309600000003,
"LogP": 0.32570000000000143,
"Molecular Weight": 365.50300000000027,
"QED": 0.7009592102431738
} | C17H27N5O2S | ['[4*]CC=C', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cnccc1[16*]', '[5*]N1CCN(C)CC1'] | [['[4*]CC=C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1cnccc1[16*]', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cnccc1[16*]', ['5', '16']]] |
Cc1csc(NC(=O)NC(C)c2cccc(Cl)c2)n1 | {
"ESOL (logS)": -6.076129600000002,
"LogP": 3.9876200000000024,
"Molecular Weight": 295.795,
"QED": 0.8994130466147603
} | C13H14ClN3OS | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[4*]C([8*])C', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
C=CCOc1ccc(C(=O)N2CCC(O)(C(F)(F)F)C2)cc1OC | {
"ESOL (logS)": -6.862524400000002,
"LogP": 2.399300000000001,
"Molecular Weight": 345.31700000000006,
"QED": 0.8328618849468924
} | C16H18F3NO4 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC([15*])(O)C1', '[8*]C(F)(F)F', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(O)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[5*]N1CCC([15*])(O)C1', ['8'... |
CC/N=c1\c(NC(=O)C(C)(C)C)c(O)oc2ccccc12 | {
"ESOL (logS)": -4.6292194,
"LogP": 3.0436000000000014,
"Molecular Weight": 288.347,
"QED": 0.8915064547382174
} | C16H20N2O3 | ['[16*]c1c(O)oc2ccccc2/c1=N/CC', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(O)oc2ccccc2/c1=N/CC', ['5', '16']]] |
Cn1cc2c(c1)-c1oc(=O)c(C(=O)O)cc1CC2 | {
"ESOL (logS)": -2.6789737999999996,
"LogP": 1.4421,
"Molecular Weight": 245.23399999999995,
"QED": 0.8247101975988842
} | C13H11NO4 | ['[16*]c1cc2c(oc1=O)-c1cn(C)cc1CC2', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1cc2c(oc1=O)-c1cn(C)cc1CC2', ['6', '16']]] |
c1ccc(CC2(c3nc(-c4cnccn4)no3)CCC2)cc1 | {
"ESOL (logS)": -6.292850400000001,
"LogP": 3.1910000000000016,
"Molecular Weight": 292.34200000000004,
"QED": 0.7385545844217385
} | C17H16N4O | ['[16*]c1ccccc1', '[8*]C[8*]', '[15*]C1([15*])CCC1', '[14*]c1noc([14*])n1', '[14*]c1cnccn1'] | [['[8*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[14*]c1cnccn1', ['14', '14']], ['[14*]c1noc([14*])n1', '[15*]C1([15*])CCC1', ['14', '15']]] |
CCC1(CC)[C@@H](OC)C[C@H]1[NH2+][C@@H](C)c1ccc2[nH]c(=O)[nH]c2c1 | {
"ESOL (logS)": -7.2311432,
"LogP": 2.0743,
"Molecular Weight": 318.44100000000003,
"QED": 0.7626107485917251
} | C18H28N3O2+ | ['[8*]CC', '[15*][C@@H]1C[C@H]([15*])C1([15*])[15*]', '[8*]CC', '[3*]OC', '[5*][NH2+][5*]', '[4*][C@H]([8*])C', '[16*]c1ccc2[nH]c(=O)[nH]c2c1'] | [['[3*]OC', '[15*][C@@H]1C[C@H]([15*])C1([15*])[15*]', ['3', '15']], ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@@H]1C[C@H]([15*])C1([15*])[15*]', ['5', '15']], ['[8*]CC', '[15*][C@@H]1C[C@H]([15*])C1([15*])[15*]', ['8', '15']], ['[8*]CC', '[15*][C@@H]1C[C@H]([15*])C1([15*])[15*]', [... |
CN(CCOCC1CC1)C(=O)Cc1c[nH]c2ccc(Cl)cc12 | {
"ESOL (logS)": -8.857828000000001,
"LogP": 3.248800000000001,
"Molecular Weight": 320.82,
"QED": 0.7959419486009772
} | C17H21ClN2O2 | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccc(Cl)cc12'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccc(Cl)cc12', ['8', '16']]] |
COc1ccc(C(C)=O)cc1Cc1nc(-c2ccncc2)no1 | {
"ESOL (logS)": -6.909983,
"LogP": 2.933600000000001,
"Molecular Weight": 309.325,
"QED": 0.6742757173804728
} | C17H15N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccncc1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
CC(C)(O/N=C(\C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(CC(F)(F)F)c2=O)C1=O)c1csc(N)n1)C(=O)[O-].[Na+].[Na+] | {
"ESOL (logS)": -5.234629199999994,
"LogP": -8.422300000000009,
"Molecular Weight": 766.561,
"QED": 0.06450901110540687
} | C22H19F3N10Na2O11S2 | ['[4*]C(C)(C)C(=O)[O-]', '[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[5*]N[5*]', '[10*]N1C[C@H]([15*])C1=O', '[1*]C([1*])=O', '[5*][N-]S(=O)(=O)n1nc([14*])n([9*])c1=O', '[14*]c1cc(=O)c(O)c[nH]1', '[8*]CC(F)(F)F', '[Na+]', '[Na+]'] | [['[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*][N-]S(=O)(=O)n1nc([14*])n([9*])c1=O', ['1', '5']], ['[1*]C([1*])=O', '[10*]N1C[C@H]([15*])C1=O', ['1', '10']], ['[1*]C(=O)/C(=N\\O[3*])c1csc(N)n1', '[4*]C(C)(C)C(=O)[O-]', ['3', '4']], ['[5*]N[5*]', '[10*]N1C[C@H]([15*])C1=O', ['5', ... |
COc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -6.772357000000001,
"LogP": 0.5050000000000001,
"Molecular Weight": 446.48500000000024,
"QED": 0.5890747984294903
} | C20H22N4O6S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CN(C)CCNC(=O)c1cccc2c1nc(-c1ccccc1Cl)c1ccccc12.Cl | {
"ESOL (logS)": -9.421926800000003,
"LogP": 5.421600000000004,
"Molecular Weight": 440.3740000000001,
"QED": 0.4216901792069764
} | C24H23Cl2N3O | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2c([16*])cccc2c2ccccc12', '[16*]c1ccccc1Cl', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2c([16*])cccc2c2ccccc12', ['6', '16']], ['[14*]c1nc2c([16*])cccc2c2ccccc12', '[16*]c1ccccc1Cl', ['14', '16']]] |
CCc1cc(CNC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)[nH]n1 | {
"ESOL (logS)": -7.350075,
"LogP": 2.2721,
"Molecular Weight": 349.4600000000001,
"QED": 0.7446485601516202
} | C16H23N5O2S | ['[8*]CC', '[14*]c1cc([14*])[nH]n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]CC', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc... |
CO/N=C(/c1ccc(-c2ccccc2)cc1)c1ccccc1COc1ccc(C(F)(F)F)cn1 | {
"ESOL (logS)": -11.872796200000003,
"LogP": 6.745200000000006,
"Molecular Weight": 462.4710000000002,
"QED": 0.22553747636190868
} | C27H21F3N2O2 | ['[16*]c1ccc(/C(=N/OC)c2ccccc2[16*])cc1', '[16*]c1ccccc1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[16*]c1ccc(/C(=N/OC)c2ccccc2[16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[16*]c1ccc(/C(=N/OC)c2ccccc2[16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1ccccc1CCNC(=O)c1ccc(N2CCN(c3ccncc3)CC2)nc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -9.290297800000001,
"LogP": 3.7174200000000024,
"Molecular Weight": 515.5360000000002,
"QED": 0.5164521886258557
} | C26H28F3N5O3 | ['[16*]c1ccccc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N1CCN([5*])CC1', '[16*]c1ccncc1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
COc1cc(C23OCC24C2COC(c5cc6c(cc53)OCO6)C24)cc(OC)c1OC | {
"ESOL (logS)": -6.792902400000001,
"LogP": 3.0322000000000013,
"Molecular Weight": 410.4220000000002,
"QED": 0.767716761980727
} | C23H22O7 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[13*]C12OCC13C1COC(c4cc5c(cc42)OCO5)C13', '[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']], ['[13*]C12OCC13C1COC(c4cc5c(cc42)OCO5)C13', '[16*]c1cc([16*])c([16*])c([16*])c1', ['13', '16']]] |
Cc1ccc2[nH]c3c(=O)n(CC(=O)NC4CC4)ncc3c2c1 | {
"ESOL (logS)": -4.424082599999999,
"LogP": 1.4648199999999993,
"Molecular Weight": 296.33000000000004,
"QED": 0.7677326133410274
} | C16H16N4O2 | ['[9*]n1ncc2c([nH]c3ccc(C)cc32)c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2c([nH]c3ccc(C)cc32)c1=O', ['8', '9']]] |
O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)C1(C(F)(F)F)CC1 | {
"ESOL (logS)": -8.119573800000003,
"LogP": 4.6300000000000034,
"Molecular Weight": 451.3990000000001,
"QED": 0.5879574607743491
} | C21H18F5N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccn2ncc([16*])c2n1', '[5*]N1CCC[C@@H]1[13*]', '[16*]c1cc(F)ccc1F', '[15*]C1([15*])CC1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC[C@@H]1[13*]', '[14*]c1ccn2ncc([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccn2ncc([16*])c2n1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[8*]C(F)(F)F', '[15*]C1([15*])CC1', ['8', '15']], ['[5*]N1CCC[C@@H]1[13*]', '[16*]c1cc(F)ccc1F... |
CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)Cc2ccc(Cl)cc2Cl)CC1 | {
"ESOL (logS)": -10.879051600000004,
"LogP": 5.949400000000005,
"Molecular Weight": 502.40800000000036,
"QED": 0.5314318073170661
} | C24H28Cl2F3N3O | ['[8*][C@@H](N)CC(C)C', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*][C@@H](N)CC(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
Nc1c(F)c(N2CCc3sc(Br)cc3C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 | {
"ESOL (logS)": -7.306735600000003,
"LogP": 4.2817000000000025,
"Molecular Weight": 496.33300000000037,
"QED": 0.5289467934723114
} | C20H16BrF2N3O3S | ['[9*]n1cc([16*])c(=O)c2c(N)c(F)c([16*])c(F)c21', '[5*]N1CCc2sc(Br)cc2C1', '[6*]C(=O)O', '[15*]C1CC1'] | [['[5*]N1CCc2sc(Br)cc2C1', '[9*]n1cc([16*])c(=O)c2c(N)c(F)c([16*])c(F)c21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2c(N)c(F)c([16*])c(F)c21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2c(N)c(F)c([16*])c(F)c21', '[15*]C1CC1', ['9', '15']]] |
CCCOc1ccc(C(F)(F)F)cc1NC(=O)N(C)C(C)CC#N | {
"ESOL (logS)": -8.8286142,
"LogP": 4.260080000000003,
"Molecular Weight": 343.34900000000005,
"QED": 0.8391551364938992
} | C16H20F3N3O2 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C(C)CC#N'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(C)CC#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1c... |
COc1ccc2nc3c(cc2c1)C=NN=C(Nc1cccc(Cl)c1)S3 | {
"ESOL (logS)": -6.1716988000000015,
"LogP": 4.804500000000003,
"Molecular Weight": 368.84900000000005,
"QED": 0.70510887120008
} | C18H13ClN4OS | ['[3*]OC', '[5*]NC1=NN=Cc2cc3cc([16*])ccc3nc2S1', '[16*]c1cccc(Cl)c1'] | [['[3*]OC', '[5*]NC1=NN=Cc2cc3cc([16*])ccc3nc2S1', ['3', '16']], ['[5*]NC1=NN=Cc2cc3cc([16*])ccc3nc2S1', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
CCCc1nc2cc3nc4ccccc4nc3cc2[nH]1 | {
"ESOL (logS)": -4.957793200000001,
"LogP": 3.6118000000000015,
"Molecular Weight": 262.316,
"QED": 0.5613275313021496
} | C16H14N4 | ['[8*]CCC', '[14*]c1nc2cc3nc4ccccc4nc3cc2[nH]1'] | [['[8*]CCC', '[14*]c1nc2cc3nc4ccccc4nc3cc2[nH]1', ['8', '14']]] |
CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1C2=O | {
"ESOL (logS)": -5.031279800000002,
"LogP": 3.1869000000000014,
"Molecular Weight": 317.34400000000005,
"QED": 0.5703622247514235
} | C20H15NO3 | ['[8*]CCC', '[9*]n1c2c(c3ccccc3c1=O)C(=O)c1ccccc1C2=O'] | [['[8*]CCC', '[9*]n1c2c(c3ccccc3c1=O)C(=O)c1ccccc1C2=O', ['8', '9']]] |
Cc1cc(CNC(=O)CCCNC(=O)C(C)(C)C)ccc1F | {
"ESOL (logS)": -7.624537999999999,
"LogP": 2.69282,
"Molecular Weight": 308.397,
"QED": 0.7938954974645005
} | C17H25FN2O2 | ['[16*]c1ccc(F)c(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)c(C)c1', ['8', '16']]] |
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](Cc5ccccc5)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -13.671819800000003,
"LogP": 9.145600000000002,
"Molecular Weight": 476.7890000000003,
"QED": 0.38320797453252625
} | C34H52O | ['[8*][C@H](C)CCCC(C)C', '[15*][C@@H]1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([15*])CC[C@H]4[C@@H]3CC[C@@H]12', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*][C@H](C)CCCC(C)C', '[15*][C@@H]1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([15*])CC[C@H]4[C@@H]3CC[C@@H]12', ['8', '15']], ['[8*]C[8*]', '[15*][C@@H]1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([15*])CC[C@H]4[C@@H]3CC[C@@H]12', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C#C[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -0.4624400000000004,
"LogP": -2.848499999999999,
"Molecular Weight": 268.22499999999997,
"QED": 0.42791159692372327
} | C11H12N2O6 | ['[13*][C@@H]1O[C@@]([13*])(C#C)[C@@H](O)[C@H]1O', '[8*]CO', '[9*]n1ccc(=O)[nH]c1=O'] | [['[8*]CO', '[13*][C@@H]1O[C@@]([13*])(C#C)[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1ccc(=O)[nH]c1=O', '[13*][C@@H]1O[C@@]([13*])(C#C)[C@@H](O)[C@H]1O', ['9', '13']]] |
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