smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(NCc1ccco1)N1CC(Oc2ccccc2Cl)C1 | {
"ESOL (logS)": -6.268497800000002,
"LogP": 2.905800000000002,
"Molecular Weight": 306.749,
"QED": 0.9446861999607276
} | C15H15ClN2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N1CC([15*])C1', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cc1ccc(C(=O)CN2C(=O)c3ccccc3CS2(=O)=O)c(C)c1 | {
"ESOL (logS)": -5.482427000000001,
"LogP": 2.471940000000001,
"Molecular Weight": 343.4040000000001,
"QED": 0.8028193496950757
} | C18H17NO4S | ['[16*]c1ccc(C)cc1C', '[6*]C(=O)C[8*]', '[10*]N1C(=O)c2ccccc2CS1(=O)=O'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc(C)cc1C', ['6', '16']], ['[6*]C(=O)C[8*]', '[10*]N1C(=O)c2ccccc2CS1(=O)=O', ['8', '10']]] |
CC(C)Oc1ccc(Br)cc1C(=O)N/N=C/c1c[nH]c2ccccc12 | {
"ESOL (logS)": -8.5150562,
"LogP": 4.481500000000002,
"Molecular Weight": 400.276,
"QED": 0.48995594794963243
} | C19H18BrN3O2 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc(Br)cc1[16*]', '[6*]C(=O)N/N=C/c1c[nH]c2ccccc12'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[6*]C(=O)N/N=C/c1c[nH]c2ccccc12', '[16*]c1ccc(Br)cc1[16*]', ['6', '16']]] |
Cc1cc(-c2nnc3n2N=C(c2ccccc2Br)CS3)[nH]n1 | {
"ESOL (logS)": -5.135829600000001,
"LogP": 3.097220000000001,
"Molecular Weight": 375.25500000000005,
"QED": 0.7473115622488345
} | C14H11BrN6S | ['[14*]c1cc(C)n[nH]1', '[14*]c1nnc2n1N=C(c1ccccc1Br)CS2'] | [['[14*]c1cc(C)n[nH]1', '[14*]c1nnc2n1N=C(c1ccccc1Br)CS2', ['14', '14']]] |
O=C(NCc1nc2ccccc2s1)c1ccc(-n2ccnn2)cc1 | {
"ESOL (logS)": -6.185840400000001,
"LogP": 2.8070000000000004,
"Molecular Weight": 335.39200000000005,
"QED": 0.6223053728838173
} | C17H13N5OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2s1', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCOC(=O)c1cc2c(n1CC)C(=O)C(Br)=CC2=O | {
"ESOL (logS)": -5.2278801999999995,
"LogP": 2.3425000000000002,
"Molecular Weight": 326.146,
"QED": 0.7999396396825229
} | C13H12BrNO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c([14*])cc2c1C(=O)C(Br)=CC2=O', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2c1C(=O)C(Br)=CC2=O', ['6', '14']], ['[8*]CC', '[9*]n1c([14*])cc2c1C(=O)C(Br)=CC2=O', ['8', '9']]] |
N#Cc1ccccc1Cn1ncn2cccc2c1=O | {
"ESOL (logS)": -3.4336855999999996,
"LogP": 1.4159799999999998,
"Molecular Weight": 250.261,
"QED": 0.6905397987688062
} | C14H10N4O | ['[16*]c1ccccc1C#N', '[8*]C[8*]', '[9*]n1ncn2cccc2c1=O'] | [['[8*]C[8*]', '[9*]n1ncn2cccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
CCOC(=O)N1CCC(C#N)(N2CCC(O)CC2)C1 | {
"ESOL (logS)": -2.9390781999999995,
"LogP": 0.5676799999999997,
"Molecular Weight": 267.329,
"QED": 0.7911171587106525
} | C13H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])(C#N)C1', '[5*]N1CCC(O)CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])(C#N)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCC([15*])(C#N)C1', '[5*]N1CCC(O)CC1', ['4', '5']]] |
COc1ccc(CCNCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1 | {
"ESOL (logS)": -7.5884048,
"LogP": 1.5973999999999997,
"Molecular Weight": 358.3940000000001,
"QED": 0.5611891690373817
} | C19H22N2O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1cc(O)cc2c1OCC(=O)N2'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1cc(O)cc2c1OCC(=O)N2', ['8', '16']]] |
Cc1sc2ccccc2[n+]1CCCC[n+]1c(C)sc2ccccc21 | {
"ESOL (logS)": -8.622764000000004,
"LogP": 4.788240000000004,
"Molecular Weight": 354.544,
"QED": 0.35958204203418825
} | C20H22N2S2+2 | ['Cc1sc2ccccc2[n+]1CCCC[n+]1c(C)sc2ccccc21'] | [] |
O=C(Nc1ccccc1)Nc1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -8.8539954,
"LogP": 4.039600000000002,
"Molecular Weight": 412.42700000000013,
"QED": 0.41538841750858685
} | C19H16N4O5S | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[N+](=O)[O-]'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[N+](=O)[O-]', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)NCc1cccc(Cl)c1 | {
"ESOL (logS)": -6.3107392,
"LogP": 2.44294,
"Molecular Weight": 381.8850000000001,
"QED": 0.8814655562578385
} | C17H20ClN3O3S | ['[9*]n1nc(C)c([16*])c1C', '[15*][C@H]1CCS(=O)(=O)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[15*][C@H]1CCS(=O)(=O)C1', ['9', '15']]] |
CC(C)Cn1cc2nc(N)[nH]cc-2c1=O | {
"ESOL (logS)": -2.7788157999999994,
"LogP": 0.9144000000000001,
"Molecular Weight": 206.24899999999997,
"QED": 0.7664565911734751
} | C10H14N4O | ['[8*]CC(C)C', '[9*]n1cc2nc(N)[nH]cc-2c1=O'] | [['[8*]CC(C)C', '[9*]n1cc2nc(N)[nH]cc-2c1=O', ['8', '9']]] |
COc1cccc(NC(=O)c2nnn(-c3ccccc3C)c2N)c1 | {
"ESOL (logS)": -5.800663800000001,
"LogP": 2.41882,
"Molecular Weight": 323.3560000000001,
"QED": 0.7685990769841747
} | C17H17N5O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', ['6', '14']], ['[9*]n1nnc([14*])c1N', '[16*]c1ccccc1C', ['9', '16']]] |
CSc1ccccc1NC(=O)CN(C)Cc1ccc(Br)cc1 | {
"ESOL (logS)": -9.039947600000001,
"LogP": 4.241500000000003,
"Molecular Weight": 379.323,
"QED": 0.7623429893628282
} | C17H19BrN2OS | ['[11*]SC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']], ['[11*]SC', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O | {
"ESOL (logS)": -10.374121800000001,
"LogP": 2.5671,
"Molecular Weight": 438.5240000000003,
"QED": 0.5844860779881329
} | C25H30N2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N1Cc2ccccc2C[C@@H]1[13*]', '[6*]C(=O)O'] | [['[1*]C(=O)[C@@H]([4*])CC[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N1Cc2ccccc2C[C@@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[5*]N1Cc2ccccc2C[C@@H]1[1... |
CCS(=O)(=O)N1CCC(S(=O)(=O)c2ccccc2)C1 | {
"ESOL (logS)": -4.97422,
"LogP": 0.8842999999999999,
"Molecular Weight": 303.40500000000003,
"QED": 0.827751292407515
} | C12H17NO4S2 | ['[12*]S(=O)(=O)CC', '[5*]N1CCC(S(=O)(=O)c2ccccc2)C1'] | [['[5*]N1CCC(S(=O)(=O)c2ccccc2)C1', '[12*]S(=O)(=O)CC', ['5', '12']]] |
C[C@@H](CO)CS(=O)(=O)Cc1cccc2c1OCCO2 | {
"ESOL (logS)": -5.549993800000001,
"LogP": 1.0010000000000001,
"Molecular Weight": 286.34900000000005,
"QED": 0.8739714121573136
} | C13H18O5S | ['[8*]CS(=O)(=O)C[C@@H](C)CO', '[16*]c1cccc2c1OCCO2'] | [['[8*]CS(=O)(=O)C[C@@H](C)CO', '[16*]c1cccc2c1OCCO2', ['8', '16']]] |
Cc1nc2nc3[nH]c4ccccc4c3nn2n1 | {
"ESOL (logS)": -1.7554059999999998,
"LogP": 1.4622199999999996,
"Molecular Weight": 224.227,
"QED": 0.49053327982141076
} | C11H8N6 | ['Cc1nc2nc3[nH]c4ccccc4c3nn2n1'] | [] |
CCCc1nccn1Cc1ccc(-c2ccccc2C(=O)O)cc1 | {
"ESOL (logS)": -8.6793634,
"LogP": 4.249100000000003,
"Molecular Weight": 320.39200000000005,
"QED": 0.7384966103371352
} | C20H20N2O2 | ['[8*]CCC', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]CCC', '[9*]n1ccnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
CC1CCCN(C(=O)CNc2cccc(C(=O)NC(C)(C)C)c2)C1 | {
"ESOL (logS)": -6.342791000000002,
"LogP": 2.8853000000000018,
"Molecular Weight": 331.46000000000015,
"QED": 0.8916572813165534
} | C19H29N3O2 | ['[5*]N1CCCC(C)C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)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']]] |
Cc1ccc2c(c1)CCN(c1nc(C(O)c3ccc(F)cc3)nc(C)c1C)C2C | {
"ESOL (logS)": -7.147444800000003,
"LogP": 4.746360000000005,
"Molecular Weight": 391.4900000000002,
"QED": 0.7002103958308341
} | C24H26FN3O | ['[5*]N1CCc2cc(C)ccc2C1C', '[14*]c1nc([14*])c(C)c(C)n1', '[8*]C([8*])O', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCc2cc(C)ccc2C1C', '[14*]c1nc([14*])c(C)c(C)n1', ['5', '14']], ['[8*]C([8*])O', '[14*]c1nc([14*])c(C)c(C)n1', ['8', '14']], ['[8*]C([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccc(C(=O)N2CCN(C(=O)CCC(C)C)CC2)c(O)c1 | {
"ESOL (logS)": -6.035554000000001,
"LogP": 2.42122,
"Molecular Weight": 318.4170000000001,
"QED": 0.9272418198196606
} | C18H26N2O3 | ['[16*]c1ccc(C)cc1O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CCC(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1O', ['6', '16']]] |
OC[C@H]1O[C@@H](n2cnc3c(NN4CCCCC4)nc(F)nc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -3.7753988,
"LogP": -0.6103,
"Molecular Weight": 368.369,
"QED": 0.5223726616425006
} | C15H21FN6O4 | ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c(NN3CCCCC3)nc(F)nc21'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c(NN3CCCCC3)nc(F)nc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC2CCC2)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -4.8013624,
"LogP": -0.06470000000000031,
"Molecular Weight": 348.4070000000001,
"QED": 0.5875311904515389
} | C16H24N6O3 | ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CC(N)C[8*]', '[15*]C1CCC1'] | [['[8*]CC(N)C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[8*]CC(N)C[8*]', '[15*]C1CCC1', ['8', '15']], ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
O=C1C[C@H]2C=CCc3cccc(c32)CN1Cc1cccc(F)c1 | {
"ESOL (logS)": -5.650764600000002,
"LogP": 3.954100000000003,
"Molecular Weight": 307.368,
"QED": 0.7692484683485935
} | C20H18FNO | ['[10*]N1Cc2cccc3c2[C@H](C=CC3)CC1=O', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[8*]C[8*]', '[10*]N1Cc2cccc3c2[C@H](C=CC3)CC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
C1CO[C@H](CCC[C@]2(C3CC3)CCC[NH2+]2)C1 | {
"ESOL (logS)": -5.9593526,
"LogP": 1.8417,
"Molecular Weight": 224.3679999999999,
"QED": 0.7574211769592959
} | C14H26NO+ | ['[13*][C@@H]1CCCO1', '[8*]CCC[8*]', '[13*]C1([13*])CCC[NH2+]1', '[15*]C1CC1'] | [['[8*]CCC[8*]', '[13*][C@@H]1CCCO1', ['8', '13']], ['[8*]CCC[8*]', '[13*]C1([13*])CCC[NH2+]1', ['8', '13']], ['[13*]C1([13*])CCC[NH2+]1', '[15*]C1CC1', ['13', '15']]] |
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCNC(=O)NC(C)=O | {
"ESOL (logS)": -11.053467600000001,
"LogP": 2.0238,
"Molecular Weight": 396.52800000000013,
"QED": 0.27040441292910705
} | C21H36N2O5 | ['[7*]=C[C@@H](O)CCCCC', '[7*]=C[C@@H]1[C@@H]([15*])[C@@H](O)C[C@H]1O', '[7*]=CC[8*]', '[4*]CCC=[7*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC=[7*]', '[5*]N[5*]', ['4', '5']], ['[7*]=C[C@@H](O)CCCCC', '[7*]=C[C@@H]1[C@@H]([15*])[C@@H](O)C[C@H]1O', ['7', '7']], ['[7*]=CC[8*]', '[4*]CCC=[7*]', ['7', '7']], ['[7*]=CC[8*]', '... |
CCC(=O)NCCCC(=O)NCCc1ccccc1 | {
"ESOL (logS)": -8.1631596,
"LogP": 1.6516999999999993,
"Molecular Weight": 262.353,
"QED": 0.6998876462063623
} | C15H22N2O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(NC(=O)c1ccc[nH]c1=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -5.4431708,
"LogP": 2.628400000000001,
"Molecular Weight": 321.174,
"QED": 0.9127877035480972
} | C14H13BrN2O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CCOc1ccc(CC(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)cc1OCC | {
"ESOL (logS)": -11.876913600000004,
"LogP": 4.545800000000004,
"Molecular Weight": 458.5580000000002,
"QED": 0.5110387767369846
} | C28H30N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*... |
CN(Cc1ccccc1)C(=O)NCCC(=O)Nc1ccccc1 | {
"ESOL (logS)": -7.746371,
"LogP": 2.8568000000000007,
"Molecular Weight": 311.38499999999993,
"QED": 0.8614946220126827
} | C18H21N3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NC(=O)C1CCCN(C(=O)CNc2cc(F)ccc2Cl)C1 | {
"ESOL (logS)": -5.4326989999999995,
"LogP": 1.6148999999999993,
"Molecular Weight": 313.7600000000001,
"QED": 0.8865659300425548
} | C14H17ClFN3O2 | ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(F)ccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1Cl', ['5', '16']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
Cc1noc(COCC(=O)Nc2ccccc2C(C)(C)C)n1 | {
"ESOL (logS)": -6.808261000000002,
"LogP": 2.830820000000001,
"Molecular Weight": 303.3620000000001,
"QED": 0.918686348658541
} | C16H21N3O3 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1csc(-c2ccc3cn[nH]c3c2)c1 | {
"ESOL (logS)": -3.9785032000000005,
"LogP": 3.599820000000002,
"Molecular Weight": 214.293,
"QED": 0.6584077269071766
} | C12H10N2S | ['[14*]c1cc(C)cs1', '[16*]c1ccc2cn[nH]c2c1'] | [['[14*]c1cc(C)cs1', '[16*]c1ccc2cn[nH]c2c1', ['14', '16']]] |
C=CC1CCN(C(=O)Cc2cccc(OCC#N)c2)CC1 | {
"ESOL (logS)": -6.7153562,
"LogP": 2.5560800000000006,
"Molecular Weight": 284.3590000000001,
"QED": 0.7808037767189365
} | C17H20N2O2 | ['[5*]N1CCC(C=C)CC1', '[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC#N'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(C=C)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
N=C(N)c1ccc(C[C@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CSCC(=O)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)O)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC2=O)cc1 | {
"ESOL (logS)": -33.09876770000002,
"LogP": -7.9099299999999735,
"Molecular Weight": 1546.7780000000002,
"QED": 0.009639392571120625
} | C64H95N19O20S3 | ['[16*]c1ccc(C(=N)N)cc1', '[8*]C[8*]', '[13*][C@@H]1NC(=O)CSC[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)CNC(=O)[C@@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[11*]S[11*]', '[1*]C(=O)CC... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(... |
Cc1[nH]c2ccccc2c1S(=O)(=O)c1cccs1 | {
"ESOL (logS)": -4.899184600000002,
"LogP": 3.3706200000000024,
"Molecular Weight": 277.36999999999995,
"QED": 0.7804318235234913
} | C13H11NO2S2 | ['Cc1[nH]c2ccccc2c1S(=O)(=O)c1cccs1'] | [] |
COc1ccccc1-c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2 | {
"ESOL (logS)": -5.848074,
"LogP": 4.408200000000003,
"Molecular Weight": 314.34,
"QED": 0.6581332737288762
} | C21H14O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[16*]c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2', ['16', '16']]] |
C=C1CCCC2(C)CC3OC(=O)C(CN4CC(C)OC(C)C4)C3CC12 | {
"ESOL (logS)": -5.358667800000001,
"LogP": 3.4098000000000024,
"Molecular Weight": 347.4990000000001,
"QED": 0.5667460256944254
} | C21H33NO3 | ['[15*]C1C(=O)OC2CC3(C)CCCC(=C)C3CC21', '[4*]C[8*]', '[5*]N1CC(C)OC(C)C1'] | [['[4*]C[8*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[4*]C[8*]', '[15*]C1C(=O)OC2CC3(C)CCCC(=C)C3CC21', ['8', '15']]] |
CCCCN1CCCC1C(=O)Nc1ccc(Br)cc1Br.Cl | {
"ESOL (logS)": -9.120695400000004,
"LogP": 4.836400000000005,
"Molecular Weight": 440.607,
"QED": 0.7108699042705362
} | C15H21Br2ClN2O | ['[4*]CCCC', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1Br', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N1CCCC1[13*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1Br', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
COc1ccc(/C(Cl)=C(\C=O)c2ccc(Cl)c(Cl)c2)cc1OC | {
"ESOL (logS)": -8.9956694,
"LogP": 5.316600000000003,
"Molecular Weight": 371.64700000000005,
"QED": 0.4053968866571381
} | C17H13Cl3O3 | ['[3*]OC', '[7*]=C(Cl)c1ccc([16*])c([16*])c1', '[7*]=C(C=O)c1ccc(Cl)c(Cl)c1', '[3*]OC'] | [['[3*]OC', '[7*]=C(Cl)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=C(Cl)c1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=C(Cl)c1ccc([16*])c([16*])c1', '[7*]=C(C=O)c1ccc(Cl)c(Cl)c1', ['7', '7']]] |
O=C(Nc1ccccc1-n1ccnc1)c1cc(N2CCOCC2)ccn1 | {
"ESOL (logS)": -5.988648800000001,
"LogP": 2.3562000000000003,
"Molecular Weight": 349.3940000000001,
"QED": 0.7827752957150343
} | C19H19N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1ccnc1', '[14*]c1cc([16*])ccn1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[14*]c1cc([16*])ccn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '14']], ['[9*]n1ccnc1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
Nc1cccc(S(=O)(=O)Nc2ccc(N)c(-c3ccccc3O)c2)c1 | {
"ESOL (logS)": -6.314969800000001,
"LogP": 3.024400000000001,
"Molecular Weight": 355.41900000000004,
"QED": 0.5364997120688044
} | C18H17N3O3S | ['[12*]S(=O)(=O)c1cccc(N)c1', '[5*]N[5*]', '[16*]c1ccc(N)c([16*])c1', '[16*]c1ccccc1O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(N)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(N)c([16*])c1', ['5', '16']], ['[16*]c1ccc(N)c([16*])c1', '[16*]c1ccccc1O', ['16', '16']]] |
Cc1oc(-c2ccno2)cc1S(=O)(=O)NCCC(C)C | {
"ESOL (logS)": -7.3513314,
"LogP": 2.5674200000000003,
"Molecular Weight": 298.36400000000003,
"QED": 0.885487874653435
} | C13H18N2O4S | ['[12*]S(=O)(=O)c1cc([14*])oc1C', '[14*]c1ccno1', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([14*])oc1C', ['5', '12']], ['[12*]S(=O)(=O)c1cc([14*])oc1C', '[14*]c1ccno1', ['14', '14']]] |
O=C([O-])CSc1nnc(Cc2ccncc2)n1-c1ccccc1Cl | {
"ESOL (logS)": -7.150426599999999,
"LogP": 1.748499999999999,
"Molecular Weight": 359.8180000000001,
"QED": 0.6233324408925635
} | C16H12ClN4O2S- | ['[4*]CC(=O)[O-]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[8*]C[8*]', '[16*]c1ccncc1', '[16*]c1ccccc1Cl'] | [['[4*]CC(=O)[O-]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1Cl', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCCCC2)c(C)c1 | {
"ESOL (logS)": -6.870429800000002,
"LogP": 2.37444,
"Molecular Weight": 338.4730000000001,
"QED": 0.8961838582787547
} | C17H26N2O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1C', ['5', '12']]] |
c1ccc2c[n+](CCCCCc3cc(CCCCC[n+]4ccc5ccccc5c4)cc(CCCCC[n+]4ccc5ccccc5c4)c3)ccc2c1 | {
"ESOL (logS)": -23.788533199999996,
"LogP": 10.247699999999995,
"Molecular Weight": 672.9810000000002,
"QED": 0.06353287115122976
} | C48H54N3+3 | ['[8*]CCCCC[n+]1ccc2ccccc2c1', '[16*]c1cc([16*])cc([16*])c1', '[8*]CCCCC[n+]1ccc2ccccc2c1', '[8*]CCCCC[n+]1ccc2ccccc2c1'] | [['[8*]CCCCC[n+]1ccc2ccccc2c1', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]CCCCC[n+]1ccc2ccccc2c1', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]CCCCC[n+]1ccc2ccccc2c1', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']]] |
COc1cccc(-c2ccc3c(c2)SN2CCCN=C32)c1 | {
"ESOL (logS)": -5.309825000000002,
"LogP": 3.835200000000003,
"Molecular Weight": 296.395,
"QED": 0.7872743730483956
} | C17H16N2OS | ['[3*]OC', '[16*]c1cccc([16*])c1', '[16*]c1ccc2c(c1)SN1CCCN=C21'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccc2c(c1)SN1CCCN=C21', ['16', '16']]] |
CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+] | {
"ESOL (logS)": -26.799850799999998,
"LogP": -0.9811000000000007,
"Molecular Weight": 1112.249,
"QED": 0.022180534394459564
} | C53H70N9NaO14S | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[8*]CS(=O)(=O)[O-]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC', '... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H... |
OC1CCCc2c1cnn2-c1ccc(OC(F)(F)F)cc1 | {
"ESOL (logS)": -4.817814800000001,
"LogP": 3.140600000000002,
"Molecular Weight": 298.26399999999995,
"QED": 0.9262421132139589
} | C14H13F3N2O2 | ['[9*]n1ncc2c1CCCC2O', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1ncc2c1CCCC2O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CN1CC2(CCN(C(=O)c3cscn3)CC2)C1=O | {
"ESOL (logS)": -2.4887205999999997,
"LogP": 0.8374999999999999,
"Molecular Weight": 265.338,
"QED": 0.7069896557399364
} | C12H15N3O2S | ['[5*]N1CCC2(CC1)CN(C)C2=O', '[1*]C([6*])=O', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CN(C)C2=O', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']]] |
OCC(O)CNc1[nH]cnc2nc(-c3ccccc3)c(-c3ccccc3)c1-2 | {
"ESOL (logS)": -7.8160034000000005,
"LogP": 3.0086000000000013,
"Molecular Weight": 360.41700000000014,
"QED": 0.4240429323652876
} | C21H20N4O2 | ['[4*]CC(O)CO', '[5*]N[5*]', '[14*]c1nc2nc[nH]c([14*])c-2c1[16*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]CC(O)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2nc[nH]c([14*])c-2c1[16*]', ['5', '14']], ['[14*]c1nc2nc[nH]c([14*])c-2c1[16*]', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nc2nc[nH]c([14*])c-2c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
Cc1nc(C)c(C(=O)N(C)Cc2nc3ccccc3[nH]2)s1 | {
"ESOL (logS)": -5.4247166,
"LogP": 2.9084400000000006,
"Molecular Weight": 300.38699999999994,
"QED": 0.8087127821883088
} | C15H16N4OS | ['[14*]c1sc(C)nc1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CC(=O)N1CCCN(C(=O)c2cc(C)ccc2-n2cccc2)CC1 | {
"ESOL (logS)": -4.702030000000001,
"LogP": 2.4801200000000003,
"Molecular Weight": 325.4120000000001,
"QED": 0.8514049284071213
} | C19H23N3O2 | ['[1*]C(C)=O', '[5*]N1CCCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', '[9*]n1cccc1'] | [['[1*]C(C)=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[9*]n1cccc1', '[16*]c1ccc(C)cc1[16*]', ['9', '16']]] |
CC(NC(=O)c1cnc(C2CCCO2)s1)c1cc2ccccc2o1 | {
"ESOL (logS)": -7.193038000000001,
"LogP": 4.231800000000003,
"Molecular Weight": 342.42,
"QED": 0.7703896921328304
} | C18H18N2O3S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[4*]C([8*])C', '[14*]c1cc2ccccc2o1', ['8', '14']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
Cc1cc(Cl)ccc1S(=O)(=O)Oc1cc(Cl)ccc1C(N)=O | {
"ESOL (logS)": -6.699456200000001,
"LogP": 3.168420000000002,
"Molecular Weight": 360.2180000000001,
"QED": 0.8488566793107414
} | C14H11Cl2NO4S | ['[3*]OS(=O)(=O)c1ccc(Cl)cc1C', '[16*]c1ccc(Cl)cc1[16*]', '[6*]C(N)=O'] | [['[3*]OS(=O)(=O)c1ccc(Cl)cc1C', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
COc1cccc(CNC(=O)CNC2(c3ccccc3)CC2)c1 | {
"ESOL (logS)": -8.2463504,
"LogP": 2.590300000000001,
"Molecular Weight": 310.3970000000001,
"QED": 0.8262831130581083
} | C19H22N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1', [... |
CC(=O)c1ccc(NC(=O)NC2C=CC(CO)C2)cc1Cl | {
"ESOL (logS)": -5.957036,
"LogP": 2.6011000000000006,
"Molecular Weight": 308.765,
"QED": 0.5907364932275141
} | C15H17ClN2O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1C=CC([15*])C1', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1C=CC([15*])C1', ['5', '15']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[8*]CO', '[15*]C1C=CC([15*])C1', ['8', '15']]] |
Cc1ccc(Nc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C | {
"ESOL (logS)": -4.7475526,
"LogP": 0.7982399999999996,
"Molecular Weight": 371.39700000000005,
"QED": 0.5305864206207983
} | C18H21N5O4 | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[8*]CO', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
Cc1cc(CN(C)S(=O)(=O)N(C)C2CCCCC2)no1 | {
"ESOL (logS)": -6.35695,
"LogP": 1.9241199999999996,
"Molecular Weight": 301.41200000000003,
"QED": 0.8331376390579087
} | C13H23N3O3S | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N(C)S(=O)(=O)N([5*])C', '[15*]C1CCCCC1'] | [['[4*]C[8*]', '[5*]N(C)S(=O)(=O)N([5*])C', ['4', '5']], ['[5*]N(C)S(=O)(=O)N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
Cc1ccc(O[C@@H](C)C(=O)N(C)CCc2cccs2)cc1 | {
"ESOL (logS)": -8.183947,
"LogP": 3.5249200000000025,
"Molecular Weight": 303.42699999999996,
"QED": 0.8168639209144973
} | C17H21NO2S | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -25.03058140000001,
"LogP": 6.133100000000012,
"Molecular Weight": 1308.1820000000002,
"QED": 0.04488563437210188
} | C55H69F12N9O14 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCCC[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2NC(=O)c2ccccc21', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F', 'O=C(O... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2NC(=O)c2ccccc21', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]'... |
CCc1c(C)nc(-c2ccc(OC)c(OC)c2)[nH]c1=O | {
"ESOL (logS)": -5.6354836,
"LogP": 2.3249199999999997,
"Molecular Weight": 274.32,
"QED": 0.9289660181003304
} | C15H18N2O3 | ['[8*]CC', '[14*]c1nc(C)c([16*])c(=O)[nH]1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['8', '16']], ['[14*]c1nc(C)c([16*])c(=O)[nH]1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)N[C@H](C(=O)O)C(C)C)cc1 | {
"ESOL (logS)": -9.4515916,
"LogP": 2.6915000000000004,
"Molecular Weight": 396.4430000000001,
"QED": 0.5952742395578128
} | C22H24N2O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1ccccc1', '[5*]N[5*]', '[4*][C@H](C(=O)O)C(C)C'] | [['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H](C(=O)O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1ccccc1', ['7', ... |
COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C)c4C)ccc3s1)CCNC2 | {
"ESOL (logS)": -11.359004400000003,
"LogP": 3.9440200000000027,
"Molecular Weight": 510.6890000000003,
"QED": 0.29547185070685406
} | C25H30N6O2S2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', '[14*]c1nc2cc([16*])ccc2s1', '[16*]c1cnn(C)c1C'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCNC2', ['5', '14']], ['[14*]c1nc2cc([16*])ccc2s1', '[14*]c1sc2c(c1[16*])CCNC2', ['14', '16']], ['[14*]c1nc2cc([1... |
FC(F)(F)c1cccc(-c2cc3c(Nc4ccc5c(c4)OCCO5)nccc3[nH]2)c1 | {
"ESOL (logS)": -7.845579600000002,
"LogP": 5.763500000000003,
"Molecular Weight": 411.38300000000015,
"QED": 0.4498199794730689
} | C22H16F3N3O2 | ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', '[14*]c1cc2c([14*])nccc2[nH]1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[5*]N[5*]', '[14*]c1cc2c([14*])nccc2[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1cc2c([14*])nccc2[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
c1cncc(-c2ccc(CNc3cccc(-c4nnco4)c3)o2)c1 | {
"ESOL (logS)": -7.5740142000000015,
"LogP": 4.003700000000002,
"Molecular Weight": 318.33600000000007,
"QED": 0.5990152777211061
} | C18H14N4O2 | ['[16*]c1cccnc1', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nnco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1cccnc1', ['14', '16']], ['[14*]c1nnco1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1ccccc1S(=O)(=O)n1cccc1 | {
"ESOL (logS)": -3.7750598,
"LogP": 2.03352,
"Molecular Weight": 221.281,
"QED": 0.7780099402393545
} | C11H11NO2S | ['Cc1ccccc1S(=O)(=O)n1cccc1'] | [] |
COC(=O)CCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1C | {
"ESOL (logS)": -6.2590966,
"LogP": 0.5382200000000006,
"Molecular Weight": 328.3900000000001,
"QED": 0.7694128762666491
} | C14H20N2O5S | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', '[5*]N(C)C'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(C)c([16*])c1', ['6', '16']]] |
CCN(Cc1ccccc1)CC(O)COc1ccc2nc(O)ccc2c1 | {
"ESOL (logS)": -9.500476800000001,
"LogP": 3.202200000000002,
"Molecular Weight": 352.434,
"QED": 0.6516639445703901
} | C21H24N2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2nc(O)ccc2c1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2nc(O)ccc2c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCNc1nc2ccc(C(=O)OC)cc2s1 | {
"ESOL (logS)": -5.7860266000000005,
"LogP": 2.9048000000000007,
"Molecular Weight": 250.32299999999998,
"QED": 0.8476239636760449
} | C12H14N2O2S | ['[4*]CCC', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2s1', ['6', '16']]] |
COC(=O)CN(C)C(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1 | {
"ESOL (logS)": -6.730286800000001,
"LogP": 0.7344000000000002,
"Molecular Weight": 384.45400000000024,
"QED": 0.6716639629320581
} | C17H24N2O6S | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]... |
COCCCC1CCCN(C(=O)Cn2c(C)cc(C)nc2=O)C1 | {
"ESOL (logS)": -6.9037744,
"LogP": 1.5253400000000004,
"Molecular Weight": 321.4210000000001,
"QED": 0.7453975826135948
} | C17H27N3O3 | ['[3*]OC', '[4*]CCC[8*]', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[8*]', '[9*]n1c(C)cc(C)nc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)cc(C)nc1=O', ['8', '9']], ['[4*]CCC[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccccc1 | {
"ESOL (logS)": -8.185260600000003,
"LogP": 5.079600000000005,
"Molecular Weight": 254.373,
"QED": 0.7885321648192881
} | C18H22O | ['[8*][C@H](CC)[C@@H]([8*])CC', '[16*]c1ccc(O)cc1', '[16*]c1ccccc1'] | [['[8*][C@H](CC)[C@@H]([8*])CC', '[16*]c1ccc(O)cc1', ['8', '16']], ['[8*][C@H](CC)[C@@H]([8*])CC', '[16*]c1ccccc1', ['8', '16']]] |
COCCn1ccc(NC(=O)N2CCCC2Cc2ccc(C)cc2)n1 | {
"ESOL (logS)": -8.0116062,
"LogP": 3.076920000000001,
"Molecular Weight": 342.443,
"QED": 0.877526745735877
} | C19H26N4O2 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1ccc([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8'... |
CCCOC(=O)c1ccc(OCC(F)(F)F)nc1 | {
"ESOL (logS)": -6.539318000000001,
"LogP": 2.589500000000001,
"Molecular Weight": 263.2149999999999,
"QED": 0.7659860542691377
} | C11H12F3NO3 | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
O=C(NCC1CCCO1)c1csc(Nc2ccccc2Cl)n1 | {
"ESOL (logS)": -7.3453654,
"LogP": 3.448900000000002,
"Molecular Weight": 337.83200000000005,
"QED": 0.8767982110981211
} | C15H16ClN3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
C=CCCS(=O)(=O)N(C)Cc1cccc(Cl)c1 | {
"ESOL (logS)": -7.532418,
"LogP": 2.6777000000000006,
"Molecular Weight": 273.78499999999997,
"QED": 0.7475453948017975
} | C12H16ClNO2S | ['[12*]S(=O)(=O)CCC=C', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)CCC=C', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
COc1ccc(CN(C)C(=O)C2CC3CCC2O3)cc1 | {
"ESOL (logS)": -5.708450599999999,
"LogP": 2.2211,
"Molecular Weight": 275.34799999999996,
"QED": 0.8454848720816115
} | C16H21NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CC2CCC1O2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1O2', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Nc1nc2c(=O)c3ccccc3sc2s1 | {
"ESOL (logS)": -2.442333,
"LogP": 2.4534000000000002,
"Molecular Weight": 234.30499999999998,
"QED": 0.6497045502027443
} | C10H6N2OS2 | ['Nc1nc2c(=O)c3ccccc3sc2s1'] | [] |
COc1ccccc1C(C)NC(=O)CCNC(=O)Nc1ccccc1 | {
"ESOL (logS)": -8.683794200000001,
"LogP": 3.084200000000001,
"Molecular Weight": 341.411,
"QED": 0.7239268161377987
} | C19H23N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4... |
O=S(=O)(NCC1COC1)c1cccc(-c2ccc3nccc(-c4ccncc4)c3n2)c1 | {
"ESOL (logS)": -8.568136000000003,
"LogP": 3.283500000000002,
"Molecular Weight": 432.5050000000001,
"QED": 0.5025269653133271
} | C23H20N4O3S | ['[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1COC1', '[14*]c1ccc2nccc([16*])c2n1', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[4*]C[8*]', '[15*]C1COC1', ['8', '15']], ['[14*]c1ccc2nccc([16*])c2n1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['14', '16']], ['[14*]c1ccc2nccc([16*])c2n1', '[16*]c1ccncc1', ['16', '16']]] |
c1ccc(Cc2cc3c(s2)CC2c4cc5c(cc4CCN2C3)OCO5)cc1 | {
"ESOL (logS)": -6.359609600000004,
"LogP": 4.723100000000005,
"Molecular Weight": 375.49300000000017,
"QED": 0.6467029325741208
} | C23H21NO2S | ['[16*]c1ccccc1', '[8*]C[8*]', '[14*]c1cc2c(s1)CC1c3cc4c(cc3CCN1C2)OCO4'] | [['[8*]C[8*]', '[14*]c1cc2c(s1)CC1c3cc4c(cc3CCN1C2)OCO4', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C)c1nc(C(C)(C)NC(=O)c2ccc3c(c2)COC3)no1 | {
"ESOL (logS)": -5.635592000000002,
"LogP": 3.062400000000001,
"Molecular Weight": 329.40000000000015,
"QED": 0.9362105428454117
} | C18H23N3O3 | ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', '[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)COC2', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', ['8', '14']]] |
CCC(C)NC(=O)CC(C#N)c1ccccc1Br | {
"ESOL (logS)": -7.376563800000001,
"LogP": 3.361080000000002,
"Molecular Weight": 309.207,
"QED": 0.9064713307615776
} | C14H17BrN2O | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)CC([8*])C#N', '[16*]c1ccccc1Br'] | [['[1*]C(=O)CC([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC([8*])C#N', '[16*]c1ccccc1Br', ['8', '16']]] |
CS(=O)(=O)NC1CCCN(C(=O)c2cc(-c3ccccc3)[nH]n2)C1 | {
"ESOL (logS)": -5.339468599999999,
"LogP": 1.2304999999999995,
"Molecular Weight": 348.428,
"QED": 0.8686580338129585
} | C16H20N4O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccccc1[C@@H](O)CNC(=O)N[C@@H](C)c1c(F)cccc1Cl | {
"ESOL (logS)": -7.830321800000001,
"LogP": 3.8813200000000023,
"Molecular Weight": 350.821,
"QED": 0.7659259235081968
} | C18H20ClFN2O2 | ['[16*]c1ccccc1C', '[4*]C[C@@H]([8*])O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1c(F)cccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[16*]c1ccccc1C', ['8', '16']], ['[4*][C@H]([8*])C', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
CCN(C(=O)C1CC(=O)N(Cc2ccccn2)C1)c1ccccc1C | {
"ESOL (logS)": -7.192743200000001,
"LogP": 2.791620000000001,
"Molecular Weight": 337.42300000000006,
"QED": 0.8429095890777267
} | C20H23N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[14*]c1ccccn1', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CC1CC(C)CN(C(=O)NCc2nnc3ccccn23)C1 | {
"ESOL (logS)": -3.9792594000000006,
"LogP": 1.9167999999999998,
"Molecular Weight": 287.3670000000001,
"QED": 0.9175436452355178
} | C15H21N5O | ['[5*]N1CC(C)CC(C)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12'] | [['[1*]C([1*])=O', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
Cc1ccc(C)c([C@@](C)(O)[C@@H]2CCCc3cccnc32)c1 | {
"ESOL (logS)": -5.403079000000002,
"LogP": 4.026040000000003,
"Molecular Weight": 281.399,
"QED": 0.9013607633605751
} | C19H23NO | ['[16*]c1cc(C)ccc1C', '[8*][C@@](C)(O)[C@@H]1CCCc2cccnc21'] | [['[8*][C@@](C)(O)[C@@H]1CCCc2cccnc21', '[16*]c1cc(C)ccc1C', ['8', '16']]] |
CN1CCC(Nc2cc(-c3ccc(C(F)(F)F)cc3)c(C#N)c3nc4cc(Cl)c(Cl)cc4n23)CC1 | {
"ESOL (logS)": -9.198358400000004,
"LogP": 6.857880000000003,
"Molecular Weight": 518.3700000000001,
"QED": 0.3221854915417588
} | C25H20Cl2F3N5 | ['[15*]C1CCN(C)CC1', '[5*]N[5*]', '[14*]c1cc([16*])c(C#N)c2nc3cc(Cl)c(Cl)cc3n12', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1cc([16*])c(C#N)c2nc3cc(Cl)c(Cl)cc3n12', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCN(C)CC1', ['5', '15']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc([16*])c(C#N)c2nc3cc(Cl)c(Cl)cc3n12', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
O=C(NCCNc1ncccn1)NC1CCOc2ccccc21 | {
"ESOL (logS)": -6.0330832,
"LogP": 1.711499999999999,
"Molecular Weight": 313.36100000000005,
"QED": 0.731460483182401
} | C16H19N5O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ncccn1', '[5*]NC1CCOc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCOc2ccccc21', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']]] |
COc1ccc(C(N)=O)cc1-c1ccc(-n2cccn2)cc1 | {
"ESOL (logS)": -5.9561052000000005,
"LogP": 2.6468000000000007,
"Molecular Weight": 293.326,
"QED": 0.8035777080368564
} | C17H15N3O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
COC(=O)/C=C1\Nc2cc([N+](=O)[O-])ccc2OC1=O | {
"ESOL (logS)": -3.0490345999999997,
"LogP": 0.9825999999999998,
"Molecular Weight": 264.193,
"QED": 0.27866038794543646
} | C11H8N2O6 | ['[3*]OC', '[1*]C(=O)C=[7*]', '[7*]=C1Nc2cc([N+](=O)[O-])ccc2OC1=O'] | [['[1*]C(=O)C=[7*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[7*]=C1Nc2cc([N+](=O)[O-])ccc2OC1=O', ['7', '7']]] |
Fc1ccc2c(c1)CCC[C@@H]2Nc1ncnc2c1cnn2-c1ccncc1 | {
"ESOL (logS)": -6.251088200000001,
"LogP": 3.839100000000001,
"Molecular Weight": 360.3960000000001,
"QED": 0.6011489285273192
} | C20H17FN6 | ['[5*]N[C@H]1CCCc2cc(F)ccc21', '[9*]n1ncc2c([14*])ncnc21', '[16*]c1ccncc1'] | [['[5*]N[C@H]1CCCc2cc(F)ccc21', '[9*]n1ncc2c([14*])ncnc21', ['5', '14']], ['[9*]n1ncc2c([14*])ncnc21', '[16*]c1ccncc1', ['9', '16']]] |
O=C(NCc1nnc2ccccn12)C1CCCN(c2ncccn2)C1 | {
"ESOL (logS)": -5.026622399999999,
"LogP": 1.0520999999999991,
"Molecular Weight": 337.38700000000006,
"QED": 0.7655349310985137
} | C17H19N7O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12', '[5*]N1CCCC([15*])C1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
c1ccc(CN2CCc3nc4ncccc4cc3C2)cc1 | {
"ESOL (logS)": -4.837704000000001,
"LogP": 3.188100000000002,
"Molecular Weight": 275.355,
"QED": 0.7189759306836501
} | C18H17N3 | ['[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CCc2nc3ncccc3cc2C1'] | [['[4*]C[8*]', '[5*]N1CCc2nc3ncccc3cc2C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc2c(c1)CC(N(C)C)=NC2c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.565005200000002,
"LogP": 3.954200000000003,
"Molecular Weight": 314.81600000000003,
"QED": 0.8380522578528413
} | C18H19ClN2O | ['[3*]OC', '[16*]c1ccc2c(c1)CC(N(C)C)=NC2c1ccc(Cl)cc1'] | [['[3*]OC', '[16*]c1ccc2c(c1)CC(N(C)C)=NC2c1ccc(Cl)cc1', ['3', '16']]] |
COc1ccc(CCNC(=O)Nc2ccc3c(c2)COC3)cc1 | {
"ESOL (logS)": -7.0931358000000015,
"LogP": 3.0896000000000017,
"Molecular Weight": 312.3690000000001,
"QED": 0.8917095777252357
} | C18H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
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