smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Fc1ccccc1Oc1nc2nonc2nc1Oc1ccccc1F | {
"ESOL (logS)": -6.9016462,
"LogP": 3.8756000000000013,
"Molecular Weight": 342.261,
"QED": 0.5563876531824443
} | C16H8F2N4O3 | ['[16*]c1ccccc1F', '[3*]O[3*]', '[14*]c1nc2nonc2nc1[14*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[3*]O[3*]', '[14*]c1nc2nonc2nc1[14*]', ['3', '14']], ['[3*]O[3*]', '[14*]c1nc2nonc2nc1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']]] |
COc1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3C)cc1 | {
"ESOL (logS)": -3.9270850000000004,
"LogP": 1.9553,
"Molecular Weight": 296.33,
"QED": 0.9150851172970166
} | C16H16N4O2 | ['[3*]OC', '[16*]c1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3C)cc1'] | [['[3*]OC', '[16*]c1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3C)cc1', ['3', '16']]] |
O=C(CCC1CCCC1)NCCC(=O)N1CCCC1 | {
"ESOL (logS)": -7.047452,
"LogP": 2.0854999999999997,
"Molecular Weight": 266.385,
"QED": 0.7999812614003964
} | C15H26N2O2 | ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
COc1ccc(CN2C(=O)CC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)S/C2=N/c2ccccc2)cc1 | {
"ESOL (logS)": -11.363282600000005,
"LogP": 3.2233000000000027,
"Molecular Weight": 552.6780000000002,
"QED": 0.4191378312826703
} | C27H28N4O5S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1C(=O)CC([13*])S/C1=N/c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)CC([13*])S/C1=N/c1ccccc1', ['6', '13']], ['[8*]C[8*]', '[10*]N1C(=O)CC([13*])S/C1=N/c1ccccc1', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '... |
Nc1cc(COc2cc(Cl)cc(Cl)c2)n[nH]1 | {
"ESOL (logS)": -5.1432206,
"LogP": 2.877700000000001,
"Molecular Weight": 258.108,
"QED": 0.8891184246258129
} | C10H9Cl2N3O | ['[14*]c1cc(N)[nH]n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)cc(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[14*]c1cc(N)[nH]n1', ['8', '14']]] |
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](N5CCCC5)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)[C@@H]2O | {
"ESOL (logS)": -8.702304200000007,
"LogP": 6.376200000000009,
"Molecular Weight": 476.6610000000002,
"QED": 0.31239622119093474
} | C30H40N2O3 | ['[7*]=C1C[C@H]2[C@@H]3CC=C4C[C@@H]([15*])CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O', '[5*]N1CCCC1', '[7*]=Cc1ccc([N+](=O)[O-])cc1'] | [['[5*]N1CCCC1', '[7*]=C1C[C@H]2[C@@H]3CC=C4C[C@@H]([15*])CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O', ['5', '15']], ['[7*]=C1C[C@H]2[C@@H]3CC=C4C[C@@H]([15*])CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O', '[7*]=Cc1ccc([N+](=O)[O-])cc1', ['7', '7']]] |
NC(=O)c1cccc(-n2nnc(-c3cccnc3)n2)c1 | {
"ESOL (logS)": -3.7674527999999996,
"LogP": 0.8231999999999999,
"Molecular Weight": 266.264,
"QED": 0.7562030489275501
} | C13H10N6O | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[9*]n1nnc([14*])n1', '[16*]c1cccnc1'] | [['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1cccc([16*])c1', ['9', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
Cc1ccc(CNC(=O)CN2C(=O)C3CCCCN3c3ccc(C(=O)N(C)C)cc32)cc1 | {
"ESOL (logS)": -7.616941600000001,
"LogP": 2.7187200000000002,
"Molecular Weight": 434.54000000000013,
"QED": 0.7854935773159392
} | C25H30N4O3 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)C2CCCCN2c2ccc([16*])cc21', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C(=O)CN1C(=O)C2CCCCN2c2ccc([16*])cc21', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[1*]C(=O)CN1C(=O)C2CCCCN2c2ccc([16*])cc21', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCN(CC)C(=O)CSc1ccc(C(=O)C2CC2)cc1 | {
"ESOL (logS)": -8.6698532,
"LogP": 3.2398000000000016,
"Molecular Weight": 291.416,
"QED": 0.5715016091512689
} | C16H21NO2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[6*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*... |
C#CCN1CCC(C(=O)Nc2cccc(-n3nc(C)cc3C)c2)CC1 | {
"ESOL (logS)": -6.302811000000002,
"LogP": 2.7728400000000013,
"Molecular Weight": 336.43900000000014,
"QED": 0.8736602628697058
} | C20H24N4O | ['[4*]CC#C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1nc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[9*]n1nc(C)cc1C', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCC(=O)OC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1.[I-] | {
"ESOL (logS)": -5.5307572,
"LogP": 1.2933399999999995,
"Molecular Weight": 460.3150000000001,
"QED": 0.28479588187892885
} | C21H21IN2O2 | ['[1*]C(=O)CC', '[3*]OC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1', '[I-]'] | [['[1*]C(=O)CC', '[3*]OC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1', ['1', '3']]] |
Cc1nc(C)n(CC2CN(C3CC(C)OC3=O)CCO2)n1 | {
"ESOL (logS)": -3.6118372,
"LogP": 0.2997400000000001,
"Molecular Weight": 294.355,
"QED": 0.7468883896840146
} | C14H22N4O3 | ['[9*]n1nc(C)nc1C', '[8*]C[8*]', '[5*]N1CCOC([13*])C1', '[15*]C1CC(C)OC1=O'] | [['[5*]N1CCOC([13*])C1', '[15*]C1CC(C)OC1=O', ['5', '15']], ['[8*]C[8*]', '[9*]n1nc(C)nc1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
Cc1cc(NC(=O)[C@H](C)Sc2ccc(O)cc2)on1 | {
"ESOL (logS)": -5.8326542,
"LogP": 2.807920000000001,
"Molecular Weight": 278.333,
"QED": 0.8410444140270553
} | C13H14N2O3S | ['[14*]c1cc(C)no1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)no1', ['5', '14']], ['[11*]S[11*]', '[16*]c1ccc(O)cc1', ['11', '16']]] |
Cc1nnc(N[C@@H](C)CCCO)c(C#N)c1C | {
"ESOL (logS)": -5.4996312,
"LogP": 1.53802,
"Molecular Weight": 234.30299999999997,
"QED": 0.807158964659413
} | C12H18N4O | ['[14*]c1nnc(C)c(C)c1C#N', '[5*]N[5*]', '[4*][C@@H](C)CCCO'] | [['[4*][C@@H](C)CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)c(C)c1C#N', ['5', '14']]] |
CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(C)cccc2C1 | {
"ESOL (logS)": -20.512368200000004,
"LogP": 1.6051200000000079,
"Molecular Weight": 835.0229999999998,
"QED": 0.03374007410767227
} | C45H58N10O6 | ['[1*]C(=O)CCCC', '[5*]N[5*]', '[15*]C1([15*])CCc2c(C)cccc2C1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[4*]CC(N)=O'] | [['[1*]C(=O)CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=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*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCc2c(C)cccc2C1', '[5*]N[5*]', ['4', '5'... |
COc1cc(C(C)NS(C)(=O)=O)ccc1OC(C)C | {
"ESOL (logS)": -7.0501002,
"LogP": 2.0926,
"Molecular Weight": 287.38100000000003,
"QED": 0.8698661995331293
} | C13H21NO4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C([8*])C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -14.691494000000006,
"LogP": 7.102100000000008,
"Molecular Weight": 684.7050000000002,
"QED": 0.25005282999861556
} | C37H47Cl2N3O5 | ['[10*]N1C[C@H](C)[C@H]([13*])OCCCC[C@@H](C)Oc2ccc([16*])cc2C1=O', '[8*][C@H](C)CO', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@H]([13*])OCCCC[C@@H](C)Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[8*][C@H](C)CO', '[10*]N1C[C@H](C)[C@H]([13*])OCCCC[C@@H](C)Oc2ccc([16*])cc2C1=O', ['8', '10... |
CCOCCNC(=O)NCCc1c(F)cccc1F | {
"ESOL (logS)": -7.605319,
"LogP": 1.843,
"Molecular Weight": 272.29499999999996,
"QED": 0.7441535199727211
} | C13H18F2N2O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c(F)cccc1F'] | [['[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']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
Cc1ccc(-c2c(CC(=O)N3CCC[C@@H]3C(N)=O)c(C)nc(CC(C)C)c2CN)cc1 | {
"ESOL (logS)": -9.160059800000003,
"LogP": 3.0414400000000006,
"Molecular Weight": 422.5730000000002,
"QED": 0.715747572989588
} | C25H34N4O2 | ['[16*]c1ccc(C)cc1', '[14*]c1nc(C)c([16*])c([16*])c1[16*]', '[1*]C(=O)C[8*]', '[5*]N1CCC[C@@H]1[13*]', '[6*]C(N)=O', '[8*]CC(C)C', '[8*]CN'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC[C@@H]1[13*]', ['6', '13']], ['[8*]CC(C)C', '[14*]c1nc(C)c([16*])c([16*])c1[16*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1nc(C)c([16*])c([16*])c1[16*]', ['8', '16']], ['[8*]CN', '[14*]c1nc(C)c([16*])c([16*])c1[16*]', ['8', '16']], ['[1... |
Cn1cnc(CNC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)n1 | {
"ESOL (logS)": -4.946361000000001,
"LogP": 2.1783,
"Molecular Weight": 329.3600000000001,
"QED": 0.9005631060310136
} | C16H19N5O3 | ['[14*]c1ncn(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OC1(CCCC1)O2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OC1(CCCC1)O2', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]] |
Cc1ccc(S(=O)(=O)n2ccc(-c3ccc(OCc4c(F)cccc4Cl)cc3)n2)cc1 | {
"ESOL (logS)": -10.227163800000003,
"LogP": 5.467020000000004,
"Molecular Weight": 456.9260000000001,
"QED": 0.3858710599110687
} | C23H18ClFN2O3S | ['[14*]c1ccn(S(=O)(=O)c2ccc(C)cc2)n1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']], ['[14*]c1ccn(S(=O)(=O)c2ccc(C)cc2)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccccc1O | {
"ESOL (logS)": -6.0953146,
"LogP": 2.700200000000001,
"Molecular Weight": 310.353,
"QED": 0.8531108994879376
} | C18H18N2O3 | ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O', '[5*]N[5*]', '[16*]c1ccccc1O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1O', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Br)cccc12 | {
"ESOL (logS)": -6.477392400000001,
"LogP": 3.0977000000000015,
"Molecular Weight": 440.2970000000001,
"QED": 0.5027339725467886
} | C21H18BrN3O3 | ['[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1c[nH]c2c(Br)cccc12'] | [['[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([6*])=O', '[16*]c1c[nH]c2c(Br)cccc12', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CN(C)C(=O)c1cccc(NC(=O)CC2CCCCC2)c1 | {
"ESOL (logS)": -6.467323200000001,
"LogP": 3.2973000000000017,
"Molecular Weight": 288.391,
"QED": 0.9238435232781803
} | C17H24N2O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
Nc1nccnc1C(=O)N1CC=C(c2c[nH]c3ncccc23)CC1 | {
"ESOL (logS)": -4.018905200000001,
"LogP": 1.8645999999999998,
"Molecular Weight": 320.3560000000001,
"QED": 0.7503826949749213
} | C17H16N6O | ['[14*]c1nccnc1N', '[1*]C([6*])=O', '[5*]N1CC=C(c2c[nH]c3ncccc23)CC1'] | [['[1*]C([6*])=O', '[5*]N1CC=C(c2c[nH]c3ncccc23)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nccnc1N', ['6', '14']]] |
O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1cscn1 | {
"ESOL (logS)": -6.467394200000001,
"LogP": 2.9483000000000015,
"Molecular Weight": 366.446,
"QED": 0.7430434969820291
} | C19H18N4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[14*]c1n[nH]c(=O)c2c1CCCC2', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']], ['[8*]C[8*]', '[14*]c1n[nH]c(=O)c2c1CCCC2', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCn1c(SCCS(=O)c2ccccc2)nnc1-c1ccco1 | {
"ESOL (logS)": -8.956760000000003,
"LogP": 3.457900000000002,
"Molecular Weight": 347.4650000000001,
"QED": 0.6126358195656106
} | C16H17N3O2S2 | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]CCS(=O)c1ccccc1', '[14*]c1ccco1'] | [['[4*]CCS(=O)c1ccccc1', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[14*]c1ccco1', ['14', '14']]] |
CC(=O)c1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1 | {
"ESOL (logS)": -7.897474500000001,
"LogP": 4.195190000000003,
"Molecular Weight": 340.404,
"QED": 0.5584641768642465
} | C18H16N2O3S | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1c(=S)oc2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=S)oc2ccccc21', ['8', '9']]] |
Cc1cccc(C)c1NCc1nnc2n1CCCCC2 | {
"ESOL (logS)": -5.443423200000001,
"LogP": 3.2334400000000016,
"Molecular Weight": 270.38,
"QED": 0.9307779194401868
} | C16H22N4 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCCCC2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1nnc2n1CCCCC2', ['8', '14']]] |
CCOC(C)c1noc(CSc2nnc(-c3ccoc3C)o2)n1 | {
"ESOL (logS)": -8.660329200000001,
"LogP": 3.410820000000002,
"Molecular Weight": 336.3730000000001,
"QED": 0.6005390559630837
} | C14H16N4O4S | ['[4*]CC', '[3*]O[3*]', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccoc1C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccoc1... |
CCC(=O)N(Cc1cc2cccc(C)c2nc1O)c1ccccc1OC | {
"ESOL (logS)": -8.028982200000002,
"LogP": 4.200620000000003,
"Molecular Weight": 350.41800000000006,
"QED": 0.7489499028002
} | C21H22N2O3 | ['[1*]C(=O)CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc2cccc(C)c2nc1O', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)CC', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc2cccc(C)c2nc1O', ['8', '16']]] |
CC(C)(C)NC(=O)c1cccc(NC(=O)C2CCCO2)c1 | {
"ESOL (logS)": -4.999662600000001,
"LogP": 2.3324000000000007,
"Molecular Weight": 290.36300000000006,
"QED": 0.8975167020108197
} | C16H22N2O3 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)C(=O)N2Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)cc1 | {
"ESOL (logS)": -19.3231788,
"LogP": 7.343200000000007,
"Molecular Weight": 884.9939999999999,
"QED": 0.0647145310707881
} | C51H48N8O7 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1C(=O)N([10*])[C@H]([13*])[C@H](O)[C@@H](O)[C@H]1[13*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c... |
Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ncccn1 | {
"ESOL (logS)": -7.703194000000002,
"LogP": 3.828420000000002,
"Molecular Weight": 346.33700000000005,
"QED": 0.702554649545831
} | C17H16F2N4O2 | ['[9*]n1nc([14*])c([16*])c1C', '[3*]O[3*]', '[16*]c1c(F)cccc1F', '[3*]O[3*]', '[4*]C(C)C', '[14*]c1ncccn1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[9*]n1nc([14*])c([16*])c1C', ['3', '14']], ['[3*]O[3*]', '[9*]n1nc([14*])c([16*])c1C', ['3', '16']], ['[3*]O[3*]', '[16*]c1c(F)cccc1F', ['3', '16']], ['[9*]n1nc([14*])c([16*])c1C', '[14*]c1ncccn1', ['9', '14']]] |
CCOC(=O)C/C(=N\N=C1/NCCN1c1ccc(Cl)cc1)C(=O)OCC | {
"ESOL (logS)": -8.1652354,
"LogP": 1.9778999999999995,
"Molecular Weight": 380.83200000000016,
"QED": 0.44145202248299875
} | C17H21ClN4O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C/C(=N\\N=C1/NCCN1[5*])C([1*])=O', '[16*]c1ccc(Cl)cc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C/C(=N\\N=C1/NCCN1[5*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C/C(=N\\N=C1/NCCN1[5*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C/C(=N\\N=C1/NCCN1[5*])C([1*])=O', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CC(c1ccccc1)n1cnc2ncccc2c1=O | {
"ESOL (logS)": -4.126495800000001,
"LogP": 2.4008000000000003,
"Molecular Weight": 251.289,
"QED": 0.7023154029665704
} | C15H13N3O | ['[8*]C([8*])C', '[16*]c1ccccc1', '[9*]n1cnc2ncccc2c1=O'] | [['[8*]C([8*])C', '[9*]n1cnc2ncccc2c1=O', ['8', '9']], ['[8*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
O=C1CCCN1Cc1cccc(C(=O)N2CCOC3CCCCC32)c1 | {
"ESOL (logS)": -5.618459800000002,
"LogP": 2.592600000000001,
"Molecular Weight": 342.43900000000014,
"QED": 0.8482939704705292
} | C20H26N2O3 | ['[10*]N1CCCC1=O', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCOC2CCCCC21'] | [['[1*]C([6*])=O', '[5*]N1CCOC2CCCCC21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2ccccc21 | {
"ESOL (logS)": -6.998316800000001,
"LogP": 2.1951,
"Molecular Weight": 430.5490000000003,
"QED": 0.7592409189648534
} | C23H34N4O4 | ['[8*]C(C)C', '[1*]C(=O)n1c(=O)n([9*])c2ccccc21', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[15*]C1(O)CCOCC1'] | [['[1*]C(=O)n1c(=O)n([9*])c2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]C(C)C', '[1*]C(=O)n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1(O)CCOCC1', ['8', '15']]] |
COc1ccc(C(=O)N2CCC(c3ccsc3)CC2)c(OC)c1 | {
"ESOL (logS)": -6.975522400000002,
"LogP": 3.7851000000000026,
"Molecular Weight": 331.4370000000001,
"QED": 0.8555535340895039
} | C18H21NO3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1ccsc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccsc1', ['15', '16']]] |
COC(C)C(=O)Nc1cccc(NC(=O)Cc2ccc(F)c(F)c2)c1 | {
"ESOL (logS)": -8.0749858,
"LogP": 3.1194000000000015,
"Molecular Weight": 348.34900000000005,
"QED": 0.8428274815528884
} | C18H18F2N2O3 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
Cc1noc(C)c1S(=O)(=O)N1CCC(CC(=O)NC2CC2)CC1 | {
"ESOL (logS)": -6.1182138,
"LogP": 1.3608399999999996,
"Molecular Weight": 341.4330000000001,
"QED": 0.8728039657605368
} | C15H23N3O4S | ['[12*]S(=O)(=O)c1c(C)noc1C', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
O=C(Nc1ccc2c(c1)COC2)c1ccc(Cl)cc1F | {
"ESOL (logS)": -5.3004038,
"LogP": 3.7616000000000014,
"Molecular Weight": 291.70899999999995,
"QED": 0.9146747407196621
} | C15H11ClFNO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', '[16*]c1ccc(Cl)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1F', ['6', '16']]] |
CCC[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(F)c1 | {
"ESOL (logS)": -8.905007400000002,
"LogP": 5.330400000000004,
"Molecular Weight": 366.2670000000001,
"QED": 0.6632674400944801
} | C18H18Cl2FN3 | ['[8*][C@@H](N)CCC', '[9*]n1c([14*])nc2cc(Cl)c(Cl)cc21', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[8*]C[8*]', '[9*]n1c([14*])nc2cc(Cl)c(Cl)cc21', ['8', '9']], ['[8*][C@@H](N)CCC', '[9*]n1c([14*])nc2cc(Cl)c(Cl)cc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1cc(CN(C)C(=O)Nc2ccccc2C(C)C)no1 | {
"ESOL (logS)": -6.692952200000002,
"LogP": 3.7703200000000026,
"Molecular Weight": 287.36300000000006,
"QED": 0.930817803011664
} | C16H21N3O2 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)NC2CCCCC2)CC1 | {
"ESOL (logS)": -9.992156400000006,
"LogP": 8.806100000000004,
"Molecular Weight": 535.8570000000004,
"QED": 0.3591019131376628
} | C36H57NO2 | ['[15*][C@]12CCC(C)(C)C=C1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@]12CCC(C)(C)C=C1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
CSC1=Nc2c(c(C)c(C)n2CCCC(=O)O)C2=NC(=O)CN12 | {
"ESOL (logS)": -5.6225494000000005,
"LogP": 1.9226399999999995,
"Molecular Weight": 334.40100000000007,
"QED": 0.9088034145184836
} | C15H18N4O3S | ['[9*]n1c(C)c(C)c2c1N=C(SC)N1CC(=O)N=C21', '[8*]CCCC(=O)O'] | [['[8*]CCCC(=O)O', '[9*]n1c(C)c(C)c2c1N=C(SC)N1CC(=O)N=C21', ['8', '9']]] |
CCC(=O)N1CCCC(C(=O)Oc2ccc3ccc(OC)cc3c2)C1 | {
"ESOL (logS)": -6.796235400000002,
"LogP": 3.402400000000002,
"Molecular Weight": 341.40700000000015,
"QED": 0.6316569396076551
} | C20H23NO4 | ['[1*]C(=O)CC', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc2ccc([16*])cc2c1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc2ccc([16*])cc2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2ccc([16*])cc2c1', ['3', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
Clc1ccc(-c2nnn(CCCN3CCCC3c3ccccc3)n2)cc1 | {
"ESOL (logS)": -8.8899218,
"LogP": 4.220700000000003,
"Molecular Weight": 367.88399999999996,
"QED": 0.6540092258656082
} | C20H22ClN5 | ['[16*]c1ccc(Cl)cc1', '[9*]n1nnc([14*])n1', '[4*]CCC[8*]', '[5*]N1CCCC1[13*]', '[16*]c1ccccc1'] | [['[4*]CCC[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[5*]N1CCCC1[13*]', '[16*]c1ccccc1', ['13', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COCc1cccc(NC(=O)c2cc(C)n(C3CC3)c2C)c1 | {
"ESOL (logS)": -7.544273400000002,
"LogP": 3.8385400000000027,
"Molecular Weight": 298.386,
"QED": 0.9111079894710093
} | C18H22N2O2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1', ['9', '15']]] |
COC(=O)CNC(=O)c1nnn(-c2ccccc2F)c1C(F)(F)F | {
"ESOL (logS)": -5.321328,
"LogP": 1.3279999999999998,
"Molecular Weight": 346.24000000000007,
"QED": 0.6667306430698846
} | C13H10F4N4O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1F', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[8*]C(F)(F)F', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccccc1F', ['9', '16']]] |
Brc1ccc(/C=C2\CCCC3=C(c4ccc(Br)cc4)Nc4ccccc4N=C32)cc1 | {
"ESOL (logS)": -9.632353600000002,
"LogP": 8.388400000000003,
"Molecular Weight": 520.268,
"QED": 0.36081266635001297
} | C26H20Br2N2 | ['[7*]=Cc1ccc(Br)cc1', '[7*]=C1CCCC2=C(c3ccc(Br)cc3)Nc3ccccc3N=C12'] | [['[7*]=Cc1ccc(Br)cc1', '[7*]=C1CCCC2=C(c3ccc(Br)cc3)Nc3ccccc3N=C12', ['7', '7']]] |
O=C(N/N=C/c1c(-c2cc3ccccc3oc2=O)[nH]c2ccccc12)c1ccc(Cl)cc1F | {
"ESOL (logS)": -8.718707800000002,
"LogP": 5.497700000000002,
"Molecular Weight": 459.86400000000015,
"QED": 0.21124913577417828
} | C25H15ClFN3O3 | ['[6*]C(=O)N/N=C/c1c([14*])[nH]c2ccccc12', '[16*]c1cc2ccccc2oc1=O', '[16*]c1ccc(Cl)cc1F'] | [['[6*]C(=O)N/N=C/c1c([14*])[nH]c2ccccc12', '[16*]c1ccc(Cl)cc1F', ['6', '16']], ['[6*]C(=O)N/N=C/c1c([14*])[nH]c2ccccc12', '[16*]c1cc2ccccc2oc1=O', ['14', '16']]] |
COc1cc(CCC(=O)Nc2nc(C)cs2)on1 | {
"ESOL (logS)": -6.0075566,
"LogP": 2.0194199999999998,
"Molecular Weight": 267.31,
"QED": 0.8963446844941357
} | C11H13N3O3S | ['[3*]OC', '[14*]c1cc([14*])on1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1nc(C)cs1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([14*])on1', ['3', '14']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1cc([14*])on1', ['8', '14']]] |
CCCC(NC(=O)c1ccc(C)cc1C)c1nnn[nH]1 | {
"ESOL (logS)": -6.1539842,
"LogP": 2.08774,
"Molecular Weight": 273.34,
"QED": 0.8733240499102845
} | C14H19N5O | ['[4*]C([8*])CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', '[14*]c1nnn[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', ['6', '16']], ['[4*]C([8*])CCC', '[14*]c1nnn[nH]1', ['8', '14']]] |
Cc1cc(NC(=O)CN2CCCc3ccccc32)on1 | {
"ESOL (logS)": -4.9080056,
"LogP": 2.374320000000001,
"Molecular Weight": 271.32,
"QED": 0.9307716359631418
} | C15H17N3O2 | ['[14*]c1cc(C)no1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)no1', ['5', '14']]] |
Cc1nnc(SCC(=O)NC(C)C(C)C)n1-c1ccccc1 | {
"ESOL (logS)": -7.6403328,
"LogP": 2.828520000000001,
"Molecular Weight": 318.446,
"QED": 0.8321189243659733
} | C16H22N4OS | ['[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1C', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
Cc1ccc(Cn2cc(O)c(=O)cc2CN(C)C)cc1 | {
"ESOL (logS)": -5.4010562,
"LogP": 1.9722199999999999,
"Molecular Weight": 272.348,
"QED": 0.9253032823104643
} | C16H20N2O2 | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[9*]n1cc(O)c(=O)cc1[14*]', '[4*]C[8*]', '[5*]N(C)C'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[8*]C[8*]', '[9*]n1cc(O)c(=O)cc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc(O)c(=O)cc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCCOCCn1cnc2sc3c(c2c1=O)CCNC3 | {
"ESOL (logS)": -5.8611194,
"LogP": 1.5303,
"Molecular Weight": 293.392,
"QED": 0.8495197793853585
} | C14H19N3O2S | ['[4*]CCC', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cnc2sc3c(c2c1=O)CCNC3'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[9*]n1cnc2sc3c(c2c1=O)CCNC3', ['8', '9']]] |
COC(=O)c1ccc(C)c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 | {
"ESOL (logS)": -5.731922800000001,
"LogP": 1.56482,
"Molecular Weight": 388.40100000000007,
"QED": 0.7963241666963549
} | C18H16N2O6S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O', ['8', '10']]] |
Cc1ccc2oc(C(=O)NCCc3cn4ccccc4n3)cc(=O)c2c1 | {
"ESOL (logS)": -6.272339400000001,
"LogP": 2.7216200000000006,
"Molecular Weight": 347.3740000000001,
"QED": 0.6157388833691607
} | C20H17N3O3 | ['[14*]c1cc(=O)c2cc(C)ccc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cn2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2cc(C)ccc2o1', ['6', '14']], ['[4*]CC[8*]', '[14*]c1cn2ccccc2n1', ['8', '14']]] |
N=C(N)c1ccc2oc(C(=O)N3CCN(C(=O)COc4ccc(OCC(=O)N5CCCCC5)cc4)CC3)cc2c1 | {
"ESOL (logS)": -10.118283500000004,
"LogP": 2.47157,
"Molecular Weight": 547.6120000000004,
"QED": 0.32584856694073183
} | C29H33N5O6 | ['[14*]c1cc2cc(C(=N)N)ccc2o1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1... |
N#Cc1ccccc1CN1C(=O)OCC1C(=O)NC1CCOCC1 | {
"ESOL (logS)": -5.185803600000001,
"LogP": 1.17428,
"Molecular Weight": 329.35600000000017,
"QED": 0.8952312193711954
} | C17H19N3O4 | ['[16*]c1ccccc1C#N', '[8*]C[8*]', '[10*]N1C(=O)OCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1C(=O)OCC1[13*]', ['6', '13']], ['[8*]C[8*]', '[10*]N1C(=O)OCC1[13*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
CCOc1c(N2CCCc3ccccc32)c(=O)c1=O | {
"ESOL (logS)": -4.5035198,
"LogP": 1.7656,
"Molecular Weight": 257.28900000000004,
"QED": 0.786101955471567
} | C15H15NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1c([16*])c(=O)c1=O', '[5*]N1CCCc2ccccc21'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1c([16*])c(=O)c1=O', ['3', '16']], ['[5*]N1CCCc2ccccc21', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']]] |
Cc1noc(C)c1CC(=O)N1CCN(CC2(CO)COC2)CC1 | {
"ESOL (logS)": -5.074871800000002,
"LogP": -0.012959999999998972,
"Molecular Weight": 323.39300000000014,
"QED": 0.8208192998923222
} | C16H25N3O4 | ['[16*]c1c(C)noc1C', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[15*]C1([15*])COC1', '[8*]CO'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])COC1', ['8', '15']], ['[8*]CO', '[15*]C1([15*])COC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CC1CCCCC1NC(=O)COc1nnc2ccccn12 | {
"ESOL (logS)": -5.3276661999999995,
"LogP": 1.8029999999999997,
"Molecular Weight": 288.351,
"QED": 0.9312082138016893
} | C15H20N4O2 | ['[15*]C1CCCCC1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1nnc2ccccn12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nnc2ccccn12', ['3', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']]] |
Cc1c(N)cccc1NC(=O)CCC(=O)c1ccccc1 | {
"ESOL (logS)": -6.963183200000001,
"LogP": 3.1788200000000018,
"Molecular Weight": 282.34299999999996,
"QED": 0.653194282181745
} | C17H18N2O2 | ['[16*]c1cccc(N)c1C', '[5*]N[5*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(N)c1C', ['5', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
COC(=O)C[C@H]1[C@]2(C)C[C@]3(O)[C@@H](C(=O)C4=C5CC(=O)O[C@@H](c6ccoc6)[C@]5(C)CC[C@@H]4[C@]13C)[C@H]2OC(C)=O | {
"ESOL (logS)": -7.5791904000000025,
"LogP": 3.4514000000000022,
"Molecular Weight": 526.5820000000003,
"QED": 0.4631016505861848
} | C29H34O9 | ['[3*]OC', '[1*]C(=O)C[8*]', '[13*][C@@H]1OC(=O)CC2=C3C(=O)[C@H]4[C@@H]([15*])[C@@]5(C)C[C@@]4(O)[C@](C)([C@H]3CC[C@]21C)[C@H]5[15*]', '[16*]c1ccoc1', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1OC(=O)CC2=C3C(=O)[C@H]4[C@@H]([15*])[C@@]5(C)C[C@@]4(O)[C@](C)([C@H]3CC[C@]21C)[C@H]5[15*]', ['3', '15']], ['[1*]C(=O)C[8*]', '[13*][C@@H]1OC(=O)CC2=C3C(=O)[C@H]4[C@@H]([15*])[C@@]5(C)C[C@@]4(O)[C@](C)([C@H]3C... |
CC(C)c1nnc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)s1 | {
"ESOL (logS)": -5.004232600000001,
"LogP": 2.2470000000000008,
"Molecular Weight": 310.42300000000006,
"QED": 0.928819255290534
} | C14H22N4O2S | ['[8*]C(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C(C)(C)C', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
O=C(Nc1ccc(Cl)cc1)N1CCN(C(=O)C2CC2)CC1 | {
"ESOL (logS)": -4.558685200000001,
"LogP": 2.4261,
"Molecular Weight": 307.7810000000001,
"QED": 0.9120792270548751
} | C15H18ClN3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
COc1cc2c3c(n(CCCN)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2.Cl | {
"ESOL (logS)": -7.423722200000002,
"LogP": 2.7294000000000014,
"Molecular Weight": 444.87100000000015,
"QED": 0.5045502219862616
} | C22H21ClN2O6 | ['[3*]OC', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', '[8*]CCCN', '[3*]OC', 'Cl'] | [['[3*]OC', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['3', '16']], ['[3*]OC', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['3', '16']], ['[8*]CCCN', '[9*]n1c2c(c3cc([16*])c([16*])cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3', ['8', '9']]] |
Cc1ccc(NCc2nccn2C(F)F)cc1-n1cnnn1 | {
"ESOL (logS)": -6.2746949999999995,
"LogP": 2.1744199999999996,
"Molecular Weight": 305.29200000000003,
"QED": 0.7818128998694148
} | C13H13F2N7 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C(F)F', '[9*]n1cnnn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[9*]n1cnnn1', '[16*]c1ccc(C)c([16*])c1', ['9', '16']]] |
COc1ccccc1-c1cc(C(=O)NCc2csc(=O)[nH]2)[nH]n1 | {
"ESOL (logS)": -6.1723007999999995,
"LogP": 1.7650999999999994,
"Molecular Weight": 330.36899999999997,
"QED": 0.6635229712600998
} | C15H14N4O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc(=O)[nH]1', ['8', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Cc1oc(-c2ccccc2)nc1C(=O)NCC1CC1 | {
"ESOL (logS)": -5.882677600000001,
"LogP": 2.7898200000000006,
"Molecular Weight": 256.30499999999995,
"QED": 0.914724360401483
} | C15H16N2O2 | ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(C)o1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', ['14', '16']]] |
C[C@@H]1C[C@H](O)C2=C(COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)C(=O)O/C2=C/[C@@]2(C)CC[C@]1(O)O2 | {
"ESOL (logS)": -7.575889400000003,
"LogP": 3.657500000000002,
"Molecular Weight": 494.4620000000003,
"QED": 0.48664897712823
} | C25H25F3O7 | ['[4*]CC1=C2/C(=C\\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC1=C2/C(=C\\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O', ['3', '4']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[8*]C(F)(F)F', '[7*]=Cc1ccc([16*])cc1', ['8', '16']]] |
OCCC1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1 | {
"ESOL (logS)": -9.700339400000004,
"LogP": 4.971100000000003,
"Molecular Weight": 475.5720000000004,
"QED": 0.3804440009900702
} | C26H30FN7O | ['[8*]CCO', '[5*]N1CCC([15*])CC1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[9*]n1c2nc([14*])ncc2c2ccnc(F)c21', '[15*]C1CCCC1'] | [['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[9*]n1c2nc([14*])ncc2c2ccnc(F)c21', ['5', '14']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[8*]CCO', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[9*]n1c2nc([14*])ncc2c2ccnc(F)c21', '[15*]C1CCCC1', ['9', '15']]] |
O=C(CN1CCOCC1)N1CCN(c2ncnc3ccsc23)CC1 | {
"ESOL (logS)": -4.175575800000001,
"LogP": 0.6721000000000006,
"Molecular Weight": 347.4440000000001,
"QED": 0.8134041373041323
} | C16H21N5O2S | ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[5*]N1CCN([5*])CC1', '[14*]c1ncnc2ccsc12'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc2ccsc12', ['5', '14']]] |
CCN(Cc1cnc2ccccn12)C(=O)c1cc(C)oc1C | {
"ESOL (logS)": -6.399676800000001,
"LogP": 3.2064400000000015,
"Molecular Weight": 297.35800000000006,
"QED": 0.7427495741962371
} | C17H19N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cnc2ccccn12', '[1*]C([6*])=O', '[16*]c1cc(C)oc1C'] | [['[1*]C([6*])=O', '[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([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc2ccccn12', ['8', '14']]] |
CCS(=O)(=O)NN(C)S(=O)(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -6.0070132,
"LogP": 0.9239000000000004,
"Molecular Weight": 357.251,
"QED": 0.7948376241178339
} | C9H13BrN2O4S2 | ['CCS(=O)(=O)NN(C)S(=O)(=O)c1ccc(Br)cc1'] | [] |
O=C1OCCC1N1C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -2.1262863999999997,
"LogP": 0.5981000000000002,
"Molecular Weight": 231.207,
"QED": 0.5240883118306084
} | C12H9NO4 | ['[15*]C1CCOC1=O', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[10*]N1C(=O)c2ccccc2C1=O', '[15*]C1CCOC1=O', ['10', '15']]] |
COc1ccc(CN2CC(C(=O)NCC3CCCO3)CC2=O)cc1 | {
"ESOL (logS)": -6.854387,
"LogP": 1.3388999999999995,
"Molecular Weight": 332.4000000000001,
"QED": 0.8535253895593578
} | C18H24N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])... |
CC(C)(Oc1ccc(-c2csc(NC(=O)CC(=O)Cl)n2)cc1)C(=O)O | {
"ESOL (logS)": -8.847558000000001,
"LogP": 3.1461000000000006,
"Molecular Weight": 382.8250000000001,
"QED": 0.562520367625124
} | C16H15ClN2O5S | ['[4*]C(C)(C)C(=O)O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)CC(=O)Cl'] | [['[1*]C(=O)CC(=O)Cl', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCC(Nc1cccc(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](C3CCCCC3)CN2C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)c1)C(=O)O | {
"ESOL (logS)": -19.971397400000004,
"LogP": 4.9646000000000035,
"Molecular Weight": 721.8870000000003,
"QED": 0.14189667801503375
} | C37H57F2N5O7 | ['[4*]C(CC)C(=O)O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(F)F', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@H](C2CCCCC2)C[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CC(F)F', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1C[C@H](C2CCCCC2)C[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[4*]... |
CCC(C[C@H]1COC(N)=N1)c1cccc(F)c1 | {
"ESOL (logS)": -5.527425000000001,
"LogP": 2.422900000000001,
"Molecular Weight": 236.29,
"QED": 0.8723238468670899
} | C13H17FN2O | ['[8*]CC([8*])CC', '[13*][C@H]1COC(N)=N1', '[16*]c1cccc(F)c1'] | [['[8*]CC([8*])CC', '[13*][C@H]1COC(N)=N1', ['8', '13']], ['[8*]CC([8*])CC', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCOc1ccc(CC(=O)Nc2nc3c(C(C)C)cccc3s2)cc1 | {
"ESOL (logS)": -9.297493000000003,
"LogP": 4.9996000000000045,
"Molecular Weight": 354.475,
"QED": 0.6775787854694144
} | C20H22N2O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nc2c([16*])cccc2s1', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cccc2s1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)C', '[14*]c1nc2c([16*])cccc2s1', ['8', '16']]] |
Cc1[nH]c2ccccc2c1CCC(N)=O | {
"ESOL (logS)": -4.309351999999999,
"LogP": 1.8942199999999996,
"Molecular Weight": 202.25699999999992,
"QED": 0.7841494706655068
} | C12H14N2O | ['[16*]c1c(C)[nH]c2ccccc12', '[8*]CCC(N)=O'] | [['[8*]CCC(N)=O', '[16*]c1c(C)[nH]c2ccccc12', ['8', '16']]] |
COc1cccc(OC)c1C(=O)Nc1ccc(C(=O)N2CCC3(C=CCCC3)Cc3ccccc32)cc1 | {
"ESOL (logS)": -10.242591400000006,
"LogP": 6.275600000000006,
"Molecular Weight": 496.60700000000037,
"QED": 0.4225607665110277
} | C31H32N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCC2(C=CCCC2)Cc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC2(C=CCCC2)Cc2ccccc21', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6'... |
O=Cn1ccnc1N(CCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Cc1ccccc1 | {
"ESOL (logS)": -9.819279400000003,
"LogP": 2.7072000000000003,
"Molecular Weight": 443.5070000000002,
"QED": 0.395174119915656
} | C25H25N5O3 | ['[14*]c1nccn1C=O', '[5*]N([5*])[5*]', '[4*]CCC[8*]', '[10*]N1C(=O)[C@@H]2Cc3ccccc3CN2C1=O', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CCC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nccn1C=O', ['5', '14']], ['[4*]CCC[8*]', '[10*]N1C(=O)[C@@H]2Cc3ccccc3CN2C1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CNC(=O)c1cccc(NC(=O)C(C)Oc2ccccc2Cl)c1 | {
"ESOL (logS)": -7.229807400000002,
"LogP": 3.1056000000000017,
"Molecular Weight": 332.78700000000003,
"QED": 0.8837019944758849
} | C17H17ClN2O3 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Clc1ccc(C(c2ccc(Cl)cc2)(c2ccns2)n2ccnc2)cc1 | {
"ESOL (logS)": -8.3876614,
"LogP": 5.486600000000003,
"Molecular Weight": 386.307,
"QED": 0.4646163401855864
} | C19H13Cl2N3S | ['[16*]c1ccc(Cl)cc1', '[8*]C([8*])([8*])[8*]', '[16*]c1ccc(Cl)cc1', '[14*]c1ccns1', '[9*]n1ccnc1'] | [['[8*]C([8*])([8*])[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C([8*])([8*])[8*]', '[14*]c1ccns1', ['8', '14']], ['[8*]C([8*])([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[8*]C([8*])([8*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CSc1nc(C)c(CCC(=O)N2CCCC(C)CC2)c(=O)[nH]1 | {
"ESOL (logS)": -5.975759,
"LogP": 2.3814200000000003,
"Molecular Weight": 323.46200000000005,
"QED": 0.682303752342931
} | C16H25N3O2S | ['[11*]SC', '[14*]c1nc(C)c([16*])c(=O)[nH]1', '[1*]C(=O)CC[8*]', '[5*]N1CCCC(C)CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC(C)CC1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['8', '16']], ['[11*]SC', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['11', '14']]] |
CCc1ccc(C(O)CCC(=O)NCc2ccccn2)cc1 | {
"ESOL (logS)": -8.2876132,
"LogP": 2.774000000000001,
"Molecular Weight": 298.38599999999997,
"QED": 0.8259663330426247
} | C18H22N2O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CCC([8*])O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CCC([8*])O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)CCC([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(C)c(NC(=O)CCc2cccs2)cc1OC | {
"ESOL (logS)": -8.1398364,
"LogP": 3.6450200000000024,
"Molecular Weight": 305.39900000000006,
"QED": 0.8859816431316888
} | C16H19NO3S | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1cccs1', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(C)cc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1cccnc1NC(=O)Nc1ccccc1SC(C)CC#N | {
"ESOL (logS)": -7.957664000000003,
"LogP": 4.428300000000003,
"Molecular Weight": 326.4250000000001,
"QED": 0.7968601263945558
} | C17H18N4OS | ['[14*]c1ncccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[4*]C(C)CC#N'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC#N', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
COC(=O)CCNC(=O)c1cc(-c2ccc(OC)cc2)nn1C | {
"ESOL (logS)": -6.660356999999999,
"LogP": 1.3885999999999996,
"Molecular Weight": 317.345,
"QED": 0.8141669166755803
} | C16H19N3O4 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[14*]c1cc([14*])n(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | {
"ESOL (logS)": -32.20488280000001,
"LogP": 7.880700000000006,
"Molecular Weight": 749.0390000000007,
"QED": 0.02314694348425538
} | C43H72O10 | ['[7*]=CCCCCCCCCC', '[7*]=CC=[7*]', '[7*]=CC=[7*]', '[7*]=CC=[7*]', '[7*]=CC=[7*]', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]CC([4*])C[4*]', '[3*]O[3*]', '[1*]C(=O)CCCCCCCCCCCCC', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', ['3', '13'... |
CCOc1ccc(NC(=O)c2ccc(Cn3nc(C)cc3C)o2)cc1 | {
"ESOL (logS)": -8.377360200000002,
"LogP": 3.7922400000000023,
"Molecular Weight": 339.39500000000004,
"QED": 0.7416243902730087
} | C19H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[8*]C[8*]', '[9*]n1nc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc([14*])o... |
COCCCNC(=O)C1(C)CCC(=O)N1c1ccc(F)cc1 | {
"ESOL (logS)": -7.102045599999999,
"LogP": 1.8638999999999994,
"Molecular Weight": 308.353,
"QED": 0.8162027417617969
} | C16H21FN2O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)CCC1([13*])C', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)CCC1([13*])C', ['6', '13']], ['[10*]N1C(=O)CCC1([13*])C', '[16*]c1ccc(F)cc1', ['10', '16']]] |
O=P(O)(O)C(Nc1cncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)c1)P(=O)(O)O | {
"ESOL (logS)": -8.622065000000001,
"LogP": 1.2401999999999997,
"Molecular Weight": 463.34500000000014,
"QED": 0.3110839357731505
} | C15H19N3O8P2S | ['[5*]NC(P(=O)(O)O)P(=O)(O)O', '[16*]c1cncc([16*])c1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]NC(P(=O)(O)O)P(=O)(O)O', '[16*]c1cncc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[16*]c1cncc([16*])c1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['16', '16']]] |
Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cn2)c(=O)c2c(F)cccc12 | {
"ESOL (logS)": -9.500451200000004,
"LogP": 5.021520000000005,
"Molecular Weight": 525.6280000000003,
"QED": 0.39580667253298585
} | C31H32FN5O2 | ['[9*]n1nc(C)c2cccc(F)c2c1=O', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[C@@H]1CCCc2cc([16*])ccc21', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[C@@H]1CCCc2cc([16*])ccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[5*]N[C@@H]1CCCc2cc([16*])ccc21', ['8', '16']], ['[9*]n1nc(C)c2cccc(F)c2c1=O', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
O=C(Cn1cccn1)NCC#CCOc1ccc2cccnc2c1 | {
"ESOL (logS)": -6.157019399999999,
"LogP": 1.6299,
"Molecular Weight": 320.352,
"QED": 0.7255856495077871
} | C18H16N4O2 | ['[1*]C(=O)C[8*]', '[9*]n1cccn1', '[5*]N[5*]', '[4*]CC#CC[4*]', '[3*]O[3*]', '[16*]c1ccc2cccnc2c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2cccnc2c1', ['3', '16']], ['[4*]CC#CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cccn1', ['8', '9']]] |
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