smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(Nc1cc[nH]n1)C(OC1CCCC1)c1ccccc1 | {
"ESOL (logS)": -6.8998324,
"LogP": 3.048700000000001,
"Molecular Weight": 285.3469999999999,
"QED": 0.8869182478133486
} | C16H19N3O2 | ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[14*]c1cc[nH]n1', '[3*]O[3*]', '[15*]C1CCCC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[5*]N[5*]', '[14*]c1cc[nH]n1', ['5', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[C@H]1CC(=O)N(c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)C1=O | {
"ESOL (logS)": -6.626576200000002,
"LogP": 2.820800000000001,
"Molecular Weight": 394.4310000000002,
"QED": 0.4502326089299953
} | C21H22N4O4 | ['[10*]N1C(=O)C[C@H](C)C1=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[10*]N1C(=O)C[C@H](C)C1=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['10', '16']]] |
CCS(=O)(=O)NCC(=O)c1ccc(OC)c(F)c1 | {
"ESOL (logS)": -6.2593352,
"LogP": 0.9562999999999999,
"Molecular Weight": 275.301,
"QED": 0.7847284388653066
} | C11H14FNO4S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]CC([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']]] |
CCc1nncn1CCNC(=O)Nc1ccc2c(c1)CCCO2 | {
"ESOL (logS)": -6.285273400000001,
"LogP": 1.9871999999999999,
"Molecular Weight": 315.3770000000001,
"QED": 0.883906824801484
} | C16H21N5O2 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCCO2', ['5', '16']], ['[4*]CC[8*]', '[9*]n1cnnc1[14*]', ['8', '9']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '14']]] |
Cc1cc(NC(=O)Nc2ccccc2C)no1 | {
"ESOL (logS)": -4.273108200000001,
"LogP": 2.9354400000000007,
"Molecular Weight": 231.25500000000002,
"QED": 0.8345274000533178
} | C12H13N3O2 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']]] |
O=C1CCc2cc(NC(=O)c3cc[nH]n3)ccc2N1 | {
"ESOL (logS)": -3.487264,
"LogP": 1.5466999999999997,
"Molecular Weight": 256.26500000000004,
"QED": 0.7613934089634425
} | C13H12N4O2 | ['[16*]c1ccc2c(c1)CCC(=O)N2', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']]] |
O=C(Nc1cc(Cl)ccc1F)c1n[nH]c(=O)c2ccccc12 | {
"ESOL (logS)": -4.8295604,
"LogP": 2.967900000000001,
"Molecular Weight": 317.707,
"QED": 0.7627341526098388
} | C15H9ClFN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1F', '[14*]c1n[nH]c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12', ['6', '14']]] |
CC(=O)Oc1ccc2c(C)cc(=O)oc2c1OC(C)=O | {
"ESOL (logS)": -3.8664853999999997,
"LogP": 1.9520199999999999,
"Molecular Weight": 276.24399999999997,
"QED": 0.4733798057483583
} | C14H12O6 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1[16*]', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1[16*]', ['3', '16']]] |
CC1(C)Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2C1C(=O)O | {
"ESOL (logS)": -5.468822600000003,
"LogP": 3.7992000000000026,
"Molecular Weight": 336.3430000000001,
"QED": 0.7700918810095465
} | C20H16O5 | ['[14*]c1cc(=O)c2ccc3c(c2o1)C(C(=O)O)C(C)(C)O3', '[16*]c1ccccc1'] | [['[14*]c1cc(=O)c2ccc3c(c2o1)C(C(=O)O)C(C)(C)O3', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)NC(C)(C)C | {
"ESOL (logS)": -5.1057284,
"LogP": 2.19862,
"Molecular Weight": 310.4190000000001,
"QED": 0.9304505249927574
} | C15H22N2O3S | ['[12*]S(=O)(=O)c1ccc([16*])cc1C', '[10*]N1CCCC1=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1C', ['5', '12']], ['[10*]N1CCCC1=O', '[12*]S(=O)(=O)c1ccc([16*])cc1C', ['10', '16']]] |
Br.CCCN(CCC)CCc1ccc(F)c(O)c1 | {
"ESOL (logS)": -9.184956200000002,
"LogP": 3.7737000000000025,
"Molecular Weight": 320.246,
"QED": 0.8264823621115543
} | C14H23BrFNO | ['Br', '[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[4*]CC[8*]', '[16*]c1ccc(F)c(O)c1'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc(F)c(O)c1', ['8', '16']]] |
Cc1nnc(SCC(=O)NC(C)c2ccccc2)nc1O | {
"ESOL (logS)": -6.0678506,
"LogP": 1.8551199999999999,
"Molecular Weight": 304.37500000000006,
"QED": 0.8197239985908195
} | C14H16N4O2S | ['[14*]c1nnc(C)c(O)n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)c(O)n1', ['11', '14']]] |
Cc1[nH]nc2c1c(=O)n(CCCN)c1ccc(Cl)cc21 | {
"ESOL (logS)": -4.8453794,
"LogP": 2.18842,
"Molecular Weight": 290.75399999999996,
"QED": 0.7760865187687657
} | C14H15ClN4O | ['[9*]n1c(=O)c2c(C)[nH]nc2c2cc(Cl)ccc21', '[8*]CCCN'] | [['[8*]CCCN', '[9*]n1c(=O)c2c(C)[nH]nc2c2cc(Cl)ccc21', ['8', '9']]] |
COc1ccc(OCCNCc2cncnc2)cc1 | {
"ESOL (logS)": -7.2736098,
"LogP": 1.6538000000000002,
"Molecular Weight": 259.309,
"QED": 0.7662360636930314
} | C14H17N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cncnc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cncnc1', ['8', '16']]] |
CCCOC(=O)c1cc(-c2ccc(CC)c(N)c2)nn1C | {
"ESOL (logS)": -6.6887056000000005,
"LogP": 2.7985000000000007,
"Molecular Weight": 287.363,
"QED": 0.6778282875845093
} | C16H21N3O2 | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', '[16*]c1ccc([16*])c(N)c1', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]CC', '[16*]c1ccc([16*])c(N)c1', ['8', '16']], ['[14*]c1cc([14*])n(C)n1', '[16*]c1ccc([16*])c(N)c1', ['14', '16']]] |
CC(=O)C1CCC2C3CCC4CC5(CC(=O)C4(C)C3C(O)CC12C)OCCO5 | {
"ESOL (logS)": -4.5753600000000025,
"LogP": 3.127200000000002,
"Molecular Weight": 390.52000000000015,
"QED": 0.74467443567696
} | C23H34O5 | ['[6*]C(C)=O', '[15*]C1CCC2C3CCC4CC5(CC(=O)C4(C)C3C(O)CC12C)OCCO5'] | [['[6*]C(C)=O', '[15*]C1CCC2C3CCC4CC5(CC(=O)C4(C)C3C(O)CC12C)OCCO5', ['6', '15']]] |
CN(CCOc1ccc(F)cc1)Cc1nnnn1C1CC1 | {
"ESOL (logS)": -7.474723,
"LogP": 1.6578999999999997,
"Molecular Weight": 291.33000000000004,
"QED": 0.7762599778537306
} | C14H18FN5O | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[15*]C1CC1', ['9', '15']]] |
CCCNC(=O)NNC(=O)COc1cccc(C)c1 | {
"ESOL (logS)": -5.4908992,
"LogP": 1.11422,
"Molecular Weight": 265.313,
"QED": 0.6978018372161394
} | C13H19N3O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)NNC(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)NNC(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)NNC(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']]] |
Cc1ccc(C2CCCN(S(=O)(=O)N3CCOCC3)C2)nc1 | {
"ESOL (logS)": -4.5359354000000005,
"LogP": 1.1464199999999998,
"Molecular Weight": 325.43400000000014,
"QED": 0.8361369595593696
} | C15H23N3O3S | ['[14*]c1ccc(C)cn1', '[15*]C1CCCN(S(=O)(=O)N2CCOCC2)C1'] | [['[14*]c1ccc(C)cn1', '[15*]C1CCCN(S(=O)(=O)N2CCOCC2)C1', ['14', '15']]] |
CCc1cc(CCn2nc(C)c(N)c2C)ccc1OC | {
"ESOL (logS)": -6.729335200000001,
"LogP": 2.8958400000000015,
"Molecular Weight": 273.38000000000005,
"QED": 0.9110036438225744
} | C16H23N3O | ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC[8*]', '[9*]n1nc(C)c(N)c1C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC[8*]', '[9*]n1nc(C)c(N)c1C', ['8', '9']], ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CC(=O)NC(C)C(=O)NC(C)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -6.1137478,
"LogP": 2.6952000000000007,
"Molecular Weight": 303.18899999999996,
"QED": 0.8982277986413869
} | C13H16Cl2N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
Cc1nn(C)c(N2CCOCC2)c1CNC(c1cccs1)C(C)C | {
"ESOL (logS)": -7.940316800000001,
"LogP": 3.113520000000001,
"Molecular Weight": 348.516,
"QED": 0.8709292552658748
} | C18H28N4OS | ['[14*]c1c([16*])c(C)nn1C', '[5*]N1CCOCC1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C([8*])C(C)C', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1c([16*])c(C)nn1C', ['5', '14']], ['[4*]C([8*])C(C)C', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[14*]c1c([16*])c(C)nn1C', ['8', '16']]] |
C=CCCCN(C)C(=O)c1csc(-c2cnn(C)c2)n1 | {
"ESOL (logS)": -7.3769644,
"LogP": 2.5818000000000003,
"Molecular Weight": 290.39200000000005,
"QED": 0.6067085340216332
} | C14H18N4OS | ['[4*]CCCC=C', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC=C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cnn(C)c1', ['14', '16']]] |
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H](OC(=O)CCC(=O)O[C@@H]3C[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]4CCc5cc(O)ccc5[C@H]43)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C | {
"ESOL (logS)": -21.4901696,
"LogP": 7.21130000000001,
"Molecular Weight": 1224.3629999999994,
"QED": 0.04460325996472467
} | C69H77NO19 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H]([15*])C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C[C@@H]2O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])[C@@H]([4*])[8*]', '[3*]O[3*]', '[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', '[... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]... |
CC1COCC(C)N1C(=O)CN(C)C(=O)C(C)n1cccn1 | {
"ESOL (logS)": -4.7210974,
"LogP": 0.5383000000000002,
"Molecular Weight": 308.382,
"QED": 0.8139511466741843
} | C15H24N4O3 | ['[5*]N1C(C)COCC1C', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C([8*])C', '[9*]n1cccn1'] | [['[1*]C(=O)C[4*]', '[5*]N1C(C)COCC1C', ['1', '5']], ['[1*]C(=O)C([8*])C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1cccn1', ['8', '9']]] |
Cc1nc(NC(=O)C(C)N2CCN(C(=O)CO)CC2)sc1C | {
"ESOL (logS)": -4.4365836000000005,
"LogP": 0.22343999999999986,
"Molecular Weight": 326.422,
"QED": 0.8268090574314145
} | C14H22N4O3S | ['[14*]c1nc(C)c(C)s1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CO'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CO', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c(C)s1', ['5', '14']]] |
CC(C)C(C)NC(=O)NCc1ccnc(OCc2ccccc2)c1 | {
"ESOL (logS)": -8.927762600000001,
"LogP": 3.5043000000000024,
"Molecular Weight": 327.428,
"QED": 0.8178679192008482
} | C19H25N3O2 | ['[4*]C(C)C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[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*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C(C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[... |
COCc1ccc(C(=O)OCc2noc(-c3ccc(F)cc3)n2)o1 | {
"ESOL (logS)": -7.7506024,
"LogP": 2.972100000000001,
"Molecular Weight": 332.287,
"QED": 0.6411900026169081
} | C16H13FN2O5 | ['[3*]OC', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1... |
C[N+](C)(C)CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC[N+](C)(C)C)C3=O | {
"ESOL (logS)": -7.644719600000002,
"LogP": 1.4442000000000002,
"Molecular Weight": 438.5280000000003,
"QED": 0.5054290978600515
} | C24H30N4O4+2 | ['[5*][N+](C)(C)C', '[4*]CC[8*]', '[10*]N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N([10*])C3=O', '[4*]CC[8*]', '[5*][N+](C)(C)C'] | [['[4*]CC[8*]', '[5*][N+](C)(C)C', ['4', '5']], ['[4*]CC[8*]', '[5*][N+](C)(C)C', ['4', '5']], ['[4*]CC[8*]', '[10*]N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N([10*])C3=O', ['8', '10']], ['[4*]CC[8*]', '[10*]N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N([10*])C3=O', ['8', '10']]] |
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccccn1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@@H](C)O | {
"ESOL (logS)": -19.549526800000006,
"LogP": 2.1124000000000076,
"Molecular Weight": 704.9540000000002,
"QED": 0.18534672882734549
} | C37H64N6O7 | ['[1*]C(=O)C[C@@H]([4*])[C@@H]([4*])[C@@H](C)CC', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@H](C)[C@@H]([4*])[8*]', '[3*]OC', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1', '[3*]OC', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N(C)C'] | [['[1*]C(=O)C[C@@H]([4*])[C@@H]([4*])[C@@H](C)CC', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@H](C)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)[C@H](C)[C@@H]([4*])[8*]'... |
CC(C)OC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1Cl | {
"ESOL (logS)": -7.072825200000001,
"LogP": 2.951500000000001,
"Molecular Weight": 333.7710000000001,
"QED": 0.6622144445533632
} | C17H16ClNO4 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[4*]CC1=CC(=O)C=CC1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[4*]CC1=CC(=O)C=CC1=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']]] |
C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(Br)cc4)CC3[C@](C)(OC(C)=O)CC[C@@H]12 | {
"ESOL (logS)": -7.548353400000003,
"LogP": 4.524300000000004,
"Molecular Weight": 489.3620000000003,
"QED": 0.2689353574632293
} | C24H25BrO6 | ['[15*][C@H]1CC2C(=C1C)[C@H]1OC(=O)C(=C)[C@@H]1CC[C@]2([15*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC2C(=C1C)[C@H]1OC(=O)C(=C)[C@@H]1CC[C@]2([15*])C', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC2C(=C1C)[C@H]1OC(=O)C(=C)[C@@H]1CC[C@]2([15*])C', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]... |
COC(=O)CC(NC(=O)C1CCCO1)c1ccccc1Cl | {
"ESOL (logS)": -6.553765,
"LogP": 2.2394,
"Molecular Weight": 311.765,
"QED": 0.8470448631499289
} | C15H18ClNO4 | ['[3*]OC', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CC([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
Cl.O=C(O)CCc1ccccc1Nc1c2ccccc2nc2ccccc12 | {
"ESOL (logS)": -9.068403800000002,
"LogP": 5.570600000000004,
"Molecular Weight": 378.85900000000015,
"QED": 0.44543536412180745
} | C22H19ClN2O2 | ['Cl', '[8*]CCC(=O)O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[16*]c1c2ccccc2nc2ccccc12'] | [['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1c2ccccc2nc2ccccc12', ['5', '16']], ['[8*]CCC(=O)O', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1cccc(C(=O)N2CCOC(c3ccccc3)C2)c1O | {
"ESOL (logS)": -5.319923600000001,
"LogP": 2.614500000000001,
"Molecular Weight": 313.353,
"QED": 0.9461080522147477
} | C18H19NO4 | ['[3*]OC', '[16*]c1cccc([16*])c1O', '[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1O', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1O', ['6', '16']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccccc1', ['13', '16']]] |
CCC[n+]1cccc2cc(NC(=O)c3ccc(NC(=O)c4ccc(C(=O)Nc5ccc6c(ccc[n+]6CCC)c5)cc4)cc3)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1 | {
"ESOL (logS)": -19.552314400000007,
"LogP": 8.943140000000005,
"Molecular Weight": 966.1510000000003,
"QED": 0.07873131717186974
} | C53H51N5O9S2 | ['[16*]c1ccc2c(ccc[n+]2CCC)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(ccc[n+]2CCC)c1', 'Cc1ccc(S(=O)(=O)[O-])cc1', 'Cc1ccc(S(=O)(=O)[O-])cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(ccc[n+]2CCC)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(ccc[n+]2CCC)c1', ['5', '16']], ['[1*]C([6*])=O',... |
O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nccc(-c2ccc(Cl)cc2)n1 | {
"ESOL (logS)": -9.419920600000001,
"LogP": 5.717900000000003,
"Molecular Weight": 441.8780000000001,
"QED": 0.3636791011689882
} | C24H16ClN5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccnc2[nH]ccc12', '[14*]c1ccnc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccnc2[nH]ccc12', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccnc([14*])n1', ['6', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=c1oc(OCCCC2CCCC2)c(Cl)c2ccccc12 | {
"ESOL (logS)": -8.265319800000002,
"LogP": 4.795600000000004,
"Molecular Weight": 306.789,
"QED": 0.7451386857276918
} | C17H19ClO3 | ['[14*]c1oc(=O)c2ccccc2c1Cl', '[3*]O[3*]', '[4*]CCC[8*]', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1oc(=O)c2ccccc2c1Cl', ['3', '14']], ['[4*]CCC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CC(C)Sc1ccccc1C(=O)Nc1ccn(C)n1 | {
"ESOL (logS)": -6.1762644,
"LogP": 3.1729000000000003,
"Molecular Weight": 275.377,
"QED": 0.8717823910895437
} | C14H17N3OS | ['[4*]C(C)C', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccn(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CCc1ccc(S(=O)(=O)NCCC(=O)OC)cc1N | {
"ESOL (logS)": -6.017126599999999,
"LogP": 0.6726,
"Molecular Weight": 286.353,
"QED": 0.5914163329615173
} | C12H18N2O4S | ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])c(N)c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]OC'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(N)c1', ['5', '12']], ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])c(N)c1', ['8', '16']]] |
CC(C)c1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1 | {
"ESOL (logS)": -6.600018000000002,
"LogP": 3.163000000000002,
"Molecular Weight": 323.44000000000005,
"QED": 0.8670189435113526
} | C20H25N3O | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cccc(-c2ccc(C(=O)N(CCO)CCO)o2)c1C | {
"ESOL (logS)": -7.018670799999999,
"LogP": 1.9902399999999996,
"Molecular Weight": 303.358,
"QED": 0.8556590626960526
} | C17H21NO4 | ['[16*]c1cccc(C)c1C', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1cccc(C)c1C', ['14', '16']]] |
O=C(c1ccccc1)N(Cc1cccnc1)C1(C(=O)Nc2ccccc2)CCCCC1 | {
"ESOL (logS)": -9.771158200000002,
"LogP": 5.065600000000004,
"Molecular Weight": 413.52100000000024,
"QED": 0.6139608864636713
} | C26H27N3O2 | ['[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[15*]C1([15*])CCCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[1*]C([6*])=O', '[1... |
O=C1Nc2ccccc2NC1Cc1ccccc1 | {
"ESOL (logS)": -4.210395,
"LogP": 2.661900000000001,
"Molecular Weight": 238.29,
"QED": 0.8441422470917593
} | C15H14N2O | ['[13*]C1Nc2ccccc2NC1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[13*]C1Nc2ccccc2NC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(-c2n[nH]c3cc(NC(=O)NC(C)c4ncccc4C)ncc23)ccn1 | {
"ESOL (logS)": -7.1402686000000015,
"LogP": 3.9144400000000026,
"Molecular Weight": 387.4470000000001,
"QED": 0.49181721621225466
} | C21H21N7O | ['[16*]c1ccnc(C)c1', '[14*]c1cc2[nH]nc([14*])c2cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1ncccc1C'] | [['[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*]c1cc2[nH]nc([14*])c2cn1', ['5', '14']], ['[4*]C([8*])C', '[14*]c1ncccc1C', ['8', '14']], ['[14*]c1cc2[nH]nc([14*])c2cn1', '[16*]c1ccnc(C)c1', ['14', '16']]] |
C=C(C)[C@@H]1CC[C@]2(C(=O)Oc3ccc(C#N)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cn(C(C)=O)nc6[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -12.415429800000005,
"LogP": 8.234980000000009,
"Molecular Weight": 679.9020000000002,
"QED": 0.17782029387558063
} | C42H53N3O5 | ['[4*]C[C@]1(C)c2nn(C(C)=O)cc2C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H](C(=C)C)CC[C@]3([15*])CC[C@]21C', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[C@]1(C)c2nn(C(C)=O)cc2C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H](C(=C)C)CC[C@]3([15*])CC[C@]21C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[1*]C([6*])=O', '[4*]C[C@]1(C)c2nn(C(C)... |
O=C(N1CCOCC1)[C@@]12CCO[C@@H]1CCN(C1CCCCC1)C2.O=C(O)C(F)(F)F | {
"ESOL (logS)": -5.074206200000001,
"LogP": 2.2921999999999993,
"Molecular Weight": 436.4710000000002,
"QED": 0.7157659630368712
} | C20H31F3N2O5 | ['[1*]C([6*])=O', '[5*]N1CCOCC1', '[5*]N1CC[C@H]2OCC[C@@]2([15*])C1', '[15*]C1CCCCC1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N1CC[C@H]2OCC[C@@]2([15*])C1', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CC[C@H]2OCC[C@@]2([15*])C1', ['6', '15']]] |
COc1ccccc1C1(O)CCN(C(=O)c2cccs2)CC1 | {
"ESOL (logS)": -5.512657000000001,
"LogP": 2.8805000000000014,
"Molecular Weight": 317.41,
"QED": 0.9468071895634362
} | C17H19NO3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCC([15*])(O)CC1', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1[16*]', ['15', '16']]] |
CCC(C)NC(=O)c1snc(-c2ccccn2)c1N | {
"ESOL (logS)": -5.5102910000000005,
"LogP": 2.3156,
"Molecular Weight": 276.36500000000007,
"QED": 0.8975960024003871
} | C13H16N4OS | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']], ['[14*]c1nsc([14*])c1N', '[14*]c1ccccn1', ['14', '14']]] |
Cc1cc(C(=O)Nc2ccn(-c3ncccc3Cl)n2)ccc1F | {
"ESOL (logS)": -6.061577600000001,
"LogP": 3.6205200000000017,
"Molecular Weight": 330.75000000000006,
"QED": 0.7975479536677382
} | C16H12ClFN4O | ['[16*]c1ccc(F)c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(C)c1', ['6', '16']], ['[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', ['9', '14']]] |
O=C(NC1CC1)c1ccc(-c2cnc3c(NCCO)nccn23)cc1 | {
"ESOL (logS)": -6.8441756,
"LogP": 1.6926999999999999,
"Molecular Weight": 337.383,
"QED": 0.6366239826900791
} | C18H19N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccc([16*])cc1', '[14*]c1nccn2c([14*])cnc12', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccn2c([14*])cnc12', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nccn2c([14*])cnc12', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC | {
"ESOL (logS)": -26.250145800000006,
"LogP": 4.71120000000001,
"Molecular Weight": 978.0789999999998,
"QED": 0.04416982162650062
} | C50H62F3N7O10 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', '[1*]C(=O)C(F)(F)F', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[4*][C@@H](C[8... | [['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H... |
O=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(Cl)cc12 | {
"ESOL (logS)": -6.3391034,
"LogP": 4.108900000000001,
"Molecular Weight": 357.82200000000006,
"QED": 0.5153331020011978
} | C17H12ClN3O2S | ['[14*]c1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc(O)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1', ['8', '14']]] |
O=C(NCc1ccncc1)c1cc(N2CCCC2=O)ccc1Cl | {
"ESOL (logS)": -6.339513400000001,
"LogP": 2.791800000000001,
"Molecular Weight": 329.78700000000003,
"QED": 0.9378280281722864
} | C17H16ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[16*]c1ccc(Cl)c([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc(Cl)c([16*])c1', ['10', '16']]] |
O=C(COC(=O)c1ccccc1OCc1ccc(F)cc1)NCC1CCCO1 | {
"ESOL (logS)": -9.5656444,
"LogP": 2.856700000000001,
"Molecular Weight": 387.40700000000015,
"QED": 0.7053832370925971
} | C21H22FNO5 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[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']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], [... |
COc1cc(O)c2c(O)cc(-c3ccc(F)cc3)nc2c1 | {
"ESOL (logS)": -4.872939800000001,
"LogP": 3.460700000000002,
"Molecular Weight": 285.274,
"QED": 0.7565722402735663
} | C16H12FNO3 | ['[3*]OC', '[14*]c1cc(O)c2c(O)cc([16*])cc2n1', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[14*]c1cc(O)c2c(O)cc([16*])cc2n1', ['3', '16']], ['[14*]c1cc(O)c2c(O)cc([16*])cc2n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CN(C(=O)c1[nH]nc(C2CC2)c1N)c1ccccc1 | {
"ESOL (logS)": -4.6710328,
"LogP": 2.1459,
"Molecular Weight": 256.30899999999997,
"QED": 0.8830930815954248
} | C14H16N4O | ['[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1n[nH]c([14*])c1N', '[15*]C1CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c([14*])c1N', ['6', '14']], ['[14*]c1n[nH]c([14*])c1N', '[15*]C1CC1', ['14', '15']]] |
NC(=O)CC1CCN(C(=O)Nc2cnn(CC(N)=O)c2)CC1 | {
"ESOL (logS)": -4.600971400000001,
"LogP": -0.5122999999999998,
"Molecular Weight": 308.3420000000001,
"QED": 0.6741859952246094
} | C13H20N6O3 | ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(N)=O'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(N)=O', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
O=c1cc(Nc2ccccc2)c2ccc3ccccc3c2o1 | {
"ESOL (logS)": -5.791945600000002,
"LogP": 4.689800000000003,
"Molecular Weight": 287.3180000000001,
"QED": 0.4293699355466311
} | C19H13NO2 | ['[16*]c1cc(=O)oc2c1ccc1ccccc12', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[16*]c1cc(=O)oc2c1ccc1ccccc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
C#CCSc1nc2c(c(=O)n1CC=C)C(C)(C)Cc1cc(C(=O)c3ccccc3)ccc1-2 | {
"ESOL (logS)": -9.759890600000002,
"LogP": 4.886300000000005,
"Molecular Weight": 440.56800000000015,
"QED": 0.18012118849470593
} | C27H24N2O2S | ['[4*]CC#C', '[11*]S[11*]', '[9*]n1c([14*])nc2c(c1=O)C(C)(C)Cc1cc([16*])ccc1-2', '[8*]CC=C', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[4*]CC#C', '[11*]S[11*]', ['4', '11']], ['[6*]C([6*])=O', '[9*]n1c([14*])nc2c(c1=O)C(C)(C)Cc1cc([16*])ccc1-2', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CC=C', '[9*]n1c([14*])nc2c(c1=O)C(C)(C)Cc1cc([16*])ccc1-2', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2c(c1=O)C(C)(C)Cc1cc([16*])ccc1... |
COCCNc1oc(-c2ccccc2OC)nc1C#N | {
"ESOL (logS)": -6.948923799999999,
"LogP": 2.2801799999999997,
"Molecular Weight": 273.29200000000003,
"QED": 0.8131747672537606
} | C14H15N3O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc(C#N)c([14*])o1', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C#N)c([14*])o1', ['5', '14']], ['[14*]c1nc(C#N)c([14*])o1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CCN(Cc1ccccc1)c1nc(NCCN(C)C)nc(Oc2c(F)c(F)c(F)c(F)c2F)n1 | {
"ESOL (logS)": -12.449655400000005,
"LogP": 4.3594000000000035,
"Molecular Weight": 482.4570000000001,
"QED": 0.2617403383551764
} | C22H23F5N6O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N(C)C', '[3*]O[3*]', '[16*]c1c(F)c(F)c(F)c(F)c1F'] | [['[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1c(F)c(F)c(F)c(F)c1F', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc(... |
O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O | {
"ESOL (logS)": -11.538680200000002,
"LogP": 3.8257000000000034,
"Molecular Weight": 498.4660000000002,
"QED": 0.26567258715676734
} | C26H25F2N2O4P | ['[1*]C(=O)[C@@H]([4*])CC#Cc1ccc(F)cc1F', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[5*]NCP(=O)(O)O'] | [['[1*]C(=O)[C@@H]([4*])CC#Cc1ccc(F)cc1F', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC#Cc1ccc(F)cc1F', '[5*]NCP(=O)(O)O', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CC[NH+](Cc1ccccn1)Cc1cc(C=O)ccc1OC | {
"ESOL (logS)": -7.475126399999999,
"LogP": 1.5076999999999994,
"Molecular Weight": 285.36699999999996,
"QED": 0.7842567851931502
} | C17H21N2O2+ | ['[4*]CC', '[5*][NH+]([5*])[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[4*]C[8*]', '[16*]c1ccc(C=O)cc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(C=O)cc1[16*]', ['3', '16']], ['[4*]CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C=O)cc1[16*]', ['8', '16']]] |
CCc1cccc(Oc2ccc(NC(=O)NCCOC)cn2)c1 | {
"ESOL (logS)": -8.597958600000002,
"LogP": 3.204200000000001,
"Molecular Weight": 315.37300000000005,
"QED": 0.7696311435098314
} | C17H21N3O3 | ['[8*]CC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16'... |
COC(=O)NC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl | {
"ESOL (logS)": -5.303870799999999,
"LogP": 2.4687,
"Molecular Weight": 325.57899999999995,
"QED": 0.6624902159919634
} | C11H11Cl3N2O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N[5*]', ['4', '5']], ['[4*]C([4*])C(Cl)(Cl)Cl', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCCNC(=O)CN(C)C(=O)CN1CCOCC1C1CC1 | {
"ESOL (logS)": -6.5854078000000005,
"LogP": 0.08180000000000098,
"Molecular Weight": 297.399,
"QED": 0.7228965344328477
} | C15H27N3O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
COc1ccc(C#CCNC(=O)COc2ccccc2)cc1 | {
"ESOL (logS)": -6.5194926,
"LogP": 2.2419000000000002,
"Molecular Weight": 295.33799999999997,
"QED": 0.8606483726277122
} | C18H17NO3 | ['[3*]OC', '[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[4*]CC#Cc1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', ['4', '5']]] |
COc1ccc(-c2cc(N3CCN(C(=O)[C@H](C)Oc4ccccc4F)CC3)ncn2)cc1 | {
"ESOL (logS)": -8.736881400000001,
"LogP": 3.4074000000000018,
"Molecular Weight": 436.4870000000001,
"QED": 0.5900710059346459
} | C24H25FN4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])ncn1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@@H]([4*])C', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[14*]c1cc([14*])ncn1', '[16*]c1ccc([16*])cc1',... |
C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N1CCC[C@H]1C(=O)O | {
"ESOL (logS)": -15.745645800000002,
"LogP": 3.107300000000002,
"Molecular Weight": 695.814,
"QED": 0.1998932841518368
} | C35H42FN5O7S | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[4*]C[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccc(F)cc1', '[5*]N([5*])C', '[12*]S(C)(=O)=O', '[5*]N1CCC[C@H]1[13*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C... |
COc1cc(C(=O)c2cc(Cl)cc(Cl)c2)cc(OC)c1OC | {
"ESOL (logS)": -8.069004000000003,
"LogP": 4.250200000000003,
"Molecular Weight": 341.1900000000001,
"QED": 0.7629334699188008
} | C16H14Cl2O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[6*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1', '[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']], ['[6*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1', ['6', '16']]] |
COC(=O)NC(=O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(F)cc21 | {
"ESOL (logS)": -7.445449800000002,
"LogP": 3.2662000000000013,
"Molecular Weight": 481.24900000000014,
"QED": 0.6774566802650179
} | C20H15BrF2N2O5 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC1C(=O)N([10*])C(=O)c2ccc(F)cc21', '[8*]C[8*]', '[16*]c1ccc(Br)cc1F'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC1C(=O)N([10*])C(=O)c2ccc(F)cc21', '[5*]N[5*]', ['1', '5']], ['[8*]C[8*]', '[1*]C(=O)CC1C(=O)N([10*])C(=O)c2ccc(F)cc21', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(Br)cc1F', ['8', '16']]] |
N#Cc1ccc(-c2nc3cc(Cl)ccc3n2C2CCCC2)cc1 | {
"ESOL (logS)": -6.483620600000002,
"LogP": 5.343480000000003,
"Molecular Weight": 321.8110000000001,
"QED": 0.6386271668346898
} | C19H16ClN3 | ['[16*]c1ccc(C#N)cc1', '[9*]n1c([14*])nc2cc(Cl)ccc21', '[15*]C1CCCC1'] | [['[9*]n1c([14*])nc2cc(Cl)ccc21', '[15*]C1CCCC1', ['9', '15']], ['[9*]n1c([14*])nc2cc(Cl)ccc21', '[16*]c1ccc(C#N)cc1', ['14', '16']]] |
CC(Cc1ccccc1F)NC(=O)N1CCOC(C(N)=O)C1 | {
"ESOL (logS)": -4.7989262,
"LogP": 0.6524,
"Molecular Weight": 309.34100000000007,
"QED": 0.8563251590436473
} | C15H20FN3O3 | ['[4*]C(C)C[8*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOC([13*])C1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCOC([13*])C1', ['6', '13']], ['[4*]C(C)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(Cl)cc3)c(Cl)c2)cn1 | {
"ESOL (logS)": -14.009350200000004,
"LogP": 7.192400000000005,
"Molecular Weight": 554.8610000000002,
"QED": 0.20359604738044315
} | C28H22Cl3N3O3 | ['[4*]CCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[16*]c1ccc(Cl)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']], ['[14*]c1ccc([16*])cn1', '... |
Cn1cc(CNC(=O)Nc2ccc(C(F)(F)F)cc2)cn1 | {
"ESOL (logS)": -5.3184396000000005,
"LogP": 2.760600000000001,
"Molecular Weight": 298.268,
"QED": 0.9150941547054556
} | C13H13F3N4O | ['[16*]c1cnn(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cn1nc(C(=O)N2CCC3(CCCNC3=O)C2)cc1-c1cccs1 | {
"ESOL (logS)": -4.250795,
"LogP": 1.8909,
"Molecular Weight": 344.44,
"QED": 0.9045934421680166
} | C17H20N4O2S | ['[14*]c1cc([14*])n(C)n1', '[1*]C([6*])=O', '[5*]N1CCC2(CCCNC2=O)C1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCCNC2=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[14*]c1cc([14*])n(C)n1', '[14*]c1cccs1', ['14', '14']]] |
O=C(Nc1ccccc1OCC1CC1)c1cccc(-n2cccn2)n1 | {
"ESOL (logS)": -8.041441800000001,
"LogP": 3.3084000000000016,
"Molecular Weight": 334.37899999999996,
"QED": 0.7507461819713602
} | C19H18N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[14*]c1cccc([14*])n1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[9*]n1cccn1', '[14*]c1cccc([14*])n1... |
O=[N+]([O-])c1cc(S(=O)(=O)NC2CCCCC2)cc2c1Nc1ccccc1O2 | {
"ESOL (logS)": -7.241197600000001,
"LogP": 4.055100000000002,
"Molecular Weight": 389.43300000000005,
"QED": 0.5142630068687165
} | C18H19N3O5S | ['[12*]S(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)Nc1ccccc1O2', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)Nc1ccccc1O2', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
COc1cc2nc(NCc3ccccc3)n3nc(-c4cccnc4)nc3c2cc1OC | {
"ESOL (logS)": -8.743552600000003,
"LogP": 3.9688000000000025,
"Molecular Weight": 412.4530000000002,
"QED": 0.4515313863552211
} | C23H20N6O2 | ['[3*]OC', '[14*]c1nc2c3cc([16*])c([16*])cc3nc([14*])n2n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1cccnc1', '[3*]OC'] | [['[3*]OC', '[14*]c1nc2c3cc([16*])c([16*])cc3nc([14*])n2n1', ['3', '16']], ['[3*]OC', '[14*]c1nc2c3cc([16*])c([16*])cc3nc([14*])n2n1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c3cc([16*])c([16*])cc3nc([14*])n2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1... |
O=C(Nc1cccnc1)c1cc(-c2ccccc2F)no1 | {
"ESOL (logS)": -5.456864400000001,
"LogP": 3.128000000000001,
"Molecular Weight": 283.262,
"QED": 0.8014759412217761
} | C15H10FN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[14*]c1cc([14*])on1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1F', ['14', '16']]] |
Cc1ccccc1OS(=O)(=O)c1ccc(N2CCN(C)C2=O)cc1 | {
"ESOL (logS)": -6.343477200000001,
"LogP": 2.634520000000001,
"Molecular Weight": 346.4080000000001,
"QED": 0.7983852741671001
} | C17H18N2O4S | ['[16*]c1ccccc1C', '[3*]OS(=O)(=O)c1ccc([16*])cc1', '[10*]N1CCN(C)C1=O'] | [['[3*]OS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccccc1C', ['3', '16']], ['[10*]N1CCN(C)C1=O', '[3*]OS(=O)(=O)c1ccc([16*])cc1', ['10', '16']]] |
COc1ccc(N2CC(C(=O)Nc3c4c(nn3-c3ccc(OC)cc3)CS(=O)(=O)C4)CC2=O)cc1 | {
"ESOL (logS)": -8.219564000000002,
"LogP": 2.3095,
"Molecular Weight": 496.5450000000003,
"QED": 0.556079151247218
} | C24H24N4O6S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nc2c(c1[14*])CS(=O)(=O)C2', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[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*]', '[9*]n1nc2c(c1[14*])CS(=O)(=O)C2', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[9*]n1nc2c(c1[14*])CS(=O)(=O)C2', '[16*]c1ccc([16*])cc1... |
CCS(=O)(=O)N1CCO[C@@H]2[C@@H]1CC[C@H]2OCC1CCCC1 | {
"ESOL (logS)": -6.362257200000001,
"LogP": 1.7746999999999995,
"Molecular Weight": 317.45100000000014,
"QED": 0.7753791750646483
} | C15H27NO4S | ['[12*]S(=O)(=O)CC', '[5*]N1CCO[C@H]2[C@H]([15*])CC[C@@H]21', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCO[C@H]2[C@H]([15*])CC[C@@H]21', ['3', '15']], ['[5*]N1CCO[C@H]2[C@H]([15*])CC[C@@H]21', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
CCCC(CCC)CNS(=O)(=O)NCC(=O)OC | {
"ESOL (logS)": -9.086292,
"LogP": 0.7998000000000004,
"Molecular Weight": 280.39000000000004,
"QED": 0.5797002907832836
} | C11H24N2O4S | ['[4*]CC(CCC)CCC', '[5*]NS(=O)(=O)N[5*]', '[1*]C(=O)C[4*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[4*]CC(CCC)CCC', '[5*]NS(=O)(=O)N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]NS(=O)(=O)N[5*]', ['4', '5']]] |
Cc1cccc(S(=O)(=O)C(C)C(=O)N(C)C)c1 | {
"ESOL (logS)": -4.229716399999999,
"LogP": 1.24542,
"Molecular Weight": 255.339,
"QED": 0.8163910493153455
} | C12H17NO3S | ['[1*]C(=O)C(C)S(=O)(=O)c1cccc(C)c1', '[5*]N(C)C'] | [['[1*]C(=O)C(C)S(=O)(=O)c1cccc(C)c1', '[5*]N(C)C', ['1', '5']]] |
O=[N+]([O-])c1ccc(/C(=N/O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | {
"ESOL (logS)": -3.5802637999999996,
"LogP": -0.7363000000000006,
"Molecular Weight": 360.34400000000005,
"QED": 0.15277210305382746
} | C13H16N2O8S | ['[11*]S/C(=N\\O)c1ccc([N+](=O)[O-])cc1', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[11*]S/C(=N\\O)c1ccc([N+](=O)[O-])cc1', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['11', '13']]] |
COc1cc(OC)c(NC(=O)CCc2c(C)nc3cc(-c4ccccc4OC)nn3c2C)cc1Cl | {
"ESOL (logS)": -11.616963000000005,
"LogP": 5.263640000000005,
"Molecular Weight": 494.97900000000016,
"QED": 0.3591248531875919
} | C26H27ClN4O4 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1cc2nc(C)c([16*])c(C)n2n1', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1cc2nc(C)c([16*])c(C)n... |
CC(=O)Nc1cccc(NC(=O)c2nccc3c(N)cccc23)c1 | {
"ESOL (logS)": -5.4916334,
"LogP": 3.0277000000000003,
"Molecular Weight": 320.35200000000003,
"QED": 0.646141708908687
} | C18H16N4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccc2c(N)cccc12'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nccc2c(N)cccc12', ['6', '14']]] |
Oc1nc(Nc2ccc3c(c2)CCC3)nc(O)c1CCc1ccccc1 | {
"ESOL (logS)": -7.626330600000002,
"LogP": 3.905300000000002,
"Molecular Weight": 347.41800000000006,
"QED": 0.6522034978940876
} | C21H21N3O2 | ['[14*]c1nc(O)c([16*])c(O)n1', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1nc(O)c([16*])c(O)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']], ['[8*]CC[8*]', '[14*]c1nc(O)c([16*])c(O)n1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1csc(NC(=O)Cn2ccc(=O)c3cc(Cl)ccc32)n1 | {
"ESOL (logS)": -5.660427600000001,
"LogP": 3.0585200000000015,
"Molecular Weight": 333.80000000000007,
"QED": 0.8008374775261142
} | C15H12ClN3O2S | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)c2cc(Cl)ccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)c2cc(Cl)ccc21', ['8', '9']]] |
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5CNC[C@H]5CC4=O)cn3)nc2n1C1CCCCCC1 | {
"ESOL (logS)": -8.438989000000003,
"LogP": 3.739300000000002,
"Molecular Weight": 516.6500000000003,
"QED": 0.4975186311826631
} | C28H36N8O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[9*]n1c([14*])cc2cnc([14*])nc21', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[10*]N1C[C@H]2CNC[C@H]2CC1=O', '[15*]C1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[9*]n1c([14*])cc2cnc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2cnc([14*])nc21', ['6', '14']], ['[9*]n1c([14*])cc2cnc([14*])nc21', '[15*]C1CCCCCC1', ['9', '15']], ['[10*]N1C[C@H]2CNC[C@H]2... |
COc1ccc(Cn2cc[n+](Cc3ccc(OC)cc3)c2)cc1 | {
"ESOL (logS)": -7.8205338,
"LogP": 2.889400000000001,
"Molecular Weight": 309.389,
"QED": 0.6548056082044416
} | C19H21N2O2+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[8*]C[n+]1ccn([9*])c1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[8*]C[n+]1ccn([9*])c1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[n+]1ccn([9*])c1', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C=C1CC[C@@H]([C@@](C)(O)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 | {
"ESOL (logS)": -7.191517800000003,
"LogP": 4.393300000000004,
"Molecular Weight": 304.47400000000005,
"QED": 0.7560722466298071
} | C20H32O2 | ['[15*][C@@H]1CCC(=C)[C@@H]2CC=C(C)[C@H]2[C@@H]1O', '[7*]=CCC[C@]([8*])(C)O', '[7*]=C(C)C'] | [['[7*]=CCC[C@]([8*])(C)O', '[7*]=C(C)C', ['7', '7']], ['[7*]=CCC[C@]([8*])(C)O', '[15*][C@@H]1CCC(=C)[C@@H]2CC=C(C)[C@H]2[C@@H]1O', ['8', '15']]] |
CCC(=O)Nc1cccc(C(=O)NC(C)c2nc3ccccc3[nH]2)c1 | {
"ESOL (logS)": -7.373161000000001,
"LogP": 3.402400000000002,
"Molecular Weight": 336.395,
"QED": 0.6671579515484388
} | C19H20N4O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
Cc1cc2nnc(-c3nc(-c4ccccc4)cs3)c(N)n2n1 | {
"ESOL (logS)": -4.4713086,
"LogP": 2.80542,
"Molecular Weight": 308.3700000000001,
"QED": 0.6155010688742646
} | C15H12N6S | ['[14*]c1nnc2cc(C)nn2c1N', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[14*]c1nnc2cc(C)nn2c1N', '[14*]c1csc([14*])n1', ['14', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(CNS(=O)(=O)Cc2ccc(C)cc2)cc1 | {
"ESOL (logS)": -7.562102400000001,
"LogP": 2.6232200000000008,
"Molecular Weight": 305.399,
"QED": 0.8923301530615265
} | C16H19NO3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=C(Cc1cccs1)NC(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.891723600000002,
"LogP": 4.196400000000003,
"Molecular Weight": 307.418,
"QED": 0.7519121383215187
} | C19H17NOS | ['[1*]C(=O)C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)c1sc2nc(C)nc(NCc3ccccc3OC)c2c1C | {
"ESOL (logS)": -8.641554600000003,
"LogP": 4.105540000000003,
"Molecular Weight": 371.46200000000016,
"QED": 0.6576335727584628
} | C19H21N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc2nc(C)nc([14*])c2c1C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2nc(C)nc([14*])c2c1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2nc(C)nc([14*])c2c1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc... |
Cc1cc(Cl)cn2cc(COc3cccc(N)c3)nc12 | {
"ESOL (logS)": -5.6921616,
"LogP": 3.457320000000001,
"Molecular Weight": 287.75,
"QED": 0.7506879274161368
} | C15H14ClN3O | ['[14*]c1cn2cc(Cl)cc(C)c2n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc(N)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(N)c1', ['3', '16']], ['[4*]C[8*]', '[14*]c1cn2cc(Cl)cc(C)c2n1', ['8', '14']]] |
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