smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=O)c3cccc(C)c3)cc2c1 | {
"ESOL (logS)": -9.536820200000003,
"LogP": 4.749220000000004,
"Molecular Weight": 418.51800000000014,
"QED": 0.49153281420802175
} | C24H22N2O3S | ['[3*]OC', '[16*]c1ccc2[nH]c(=O)c([16*])cc2c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[1*]C([6*])=O', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2[nH]c(=O)c([16*])cc2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*... |
CC(C)c1nc2ccc(NCCN3CCOCC3)cc2[nH]1 | {
"ESOL (logS)": -6.463201,
"LogP": 2.4303999999999997,
"Molecular Weight": 288.3949999999999,
"QED": 0.8870294918958511
} | C16H24N4O | ['[8*]C(C)C', '[14*]c1nc2ccc([16*])cc2[nH]1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['5', '16']], ['[8*]C(C)C', '[14*]c1nc2ccc([16*])cc2[nH]1', ['8', '14']]] |
Cc1cccc(OCCN(C)Cc2nc3c(cnn3C)c(=O)[nH]2)c1 | {
"ESOL (logS)": -6.7775722,
"LogP": 1.4758199999999997,
"Molecular Weight": 327.38800000000003,
"QED": 0.7419457598469418
} | C17H21N5O2 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2c(cnn2C)c(=O)[nH]1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2c(cnn2C)c(=O)[nH]1', ['8', '14']]] |
CCc1ccc(NC(=O)C[NH+]2CCC[C@H]2C)cc1 | {
"ESOL (logS)": -4.926105399999999,
"LogP": 1.2546999999999995,
"Molecular Weight": 247.36199999999997,
"QED": 0.8248225324312284
} | C15H23N2O+ | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*][NH+]1CCC[C@H]1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]1CCC[C@H]1C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
OC[C@H]1O[C@@H](n2cnc3c(NCC4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -5.511308,
"LogP": 0.5796999999999997,
"Molecular Weight": 397.43500000000006,
"QED": 0.49267298026098155
} | C20H23N5O4 | ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[4*]CC1CCc2ccccc21'] | [['[4*]CC1CCc2ccccc21', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
Cc1cc(NC(=O)C(C)Oc2ccc3c(c2)OCO3)no1 | {
"ESOL (logS)": -5.4718686000000005,
"LogP": 2.1177199999999994,
"Molecular Weight": 290.27500000000003,
"QED": 0.9282731012933324
} | C14H14N2O5 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']]] |
COc1ccc(C(=O)NNC(=O)C(=O)Nc2cccc3ccccc23)cc1 | {
"ESOL (logS)": -5.267215599999999,
"LogP": 2.248099999999999,
"Molecular Weight": 363.37300000000005,
"QED": 0.4911399011561211
} | C20H17N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C(=O)NNC([6*])=O', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C(=O)NNC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[1*]C(=O)C(=O)NNC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C(c1ccco1)N(Cc1ccccc1F)c1ccccn1 | {
"ESOL (logS)": -6.745307200000001,
"LogP": 3.660700000000003,
"Molecular Weight": 296.301,
"QED": 0.7378138118507759
} | C17H13FN2O2 | ['[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1cc(C)ccc1OCCC(=O)N1CCCC(n2cncn2)C1 | {
"ESOL (logS)": -7.422836599999999,
"LogP": 2.2277199999999997,
"Molecular Weight": 344.41499999999996,
"QED": 0.8036256650954982
} | C18H24N4O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC([15*])C1', '[9*]n1cncn1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[9*]n1cncn1', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(Br)cc3)C[C@@H]12 | {
"ESOL (logS)": -7.911558600000003,
"LogP": 6.282000000000005,
"Molecular Weight": 467.4030000000001,
"QED": 0.5289868122912132
} | C26H27BrO3 | ['[3*]OC', '[7*]=C1C[C@H]2[C@@H]3CCc4cc(O)c([16*])cc4[C@H]3CC[C@]2(C)C1=O', '[7*]=Cc1ccc(Br)cc1'] | [['[3*]OC', '[7*]=C1C[C@H]2[C@@H]3CCc4cc(O)c([16*])cc4[C@H]3CC[C@]2(C)C1=O', ['3', '16']], ['[7*]=C1C[C@H]2[C@@H]3CCc4cc(O)c([16*])cc4[C@H]3CC[C@]2(C)C1=O', '[7*]=Cc1ccc(Br)cc1', ['7', '7']]] |
CCOc1cc(C2c3c(C)n[nH]c3C(=O)N2c2ccc(Br)cc2)ccc1O | {
"ESOL (logS)": -7.790246800000002,
"LogP": 4.3347200000000035,
"Molecular Weight": 428.28600000000006,
"QED": 0.648504666262738
} | C20H18BrN3O3 | ['[4*]CC', '[3*]O[3*]', '[10*]N1C(=O)c2[nH]nc(C)c2C1c1ccc(O)c([16*])c1', '[16*]c1ccc(Br)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[10*]N1C(=O)c2[nH]nc(C)c2C1c1ccc(O)c([16*])c1', ['3', '16']], ['[10*]N1C(=O)c2[nH]nc(C)c2C1c1ccc(O)c([16*])c1', '[16*]c1ccc(Br)cc1', ['10', '16']]] |
COc1cccc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c1 | {
"ESOL (logS)": -13.842467600000006,
"LogP": 5.990500000000005,
"Molecular Weight": 520.0730000000002,
"QED": 0.32266260073124536
} | C30H34ClN3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCC([15*])CC1', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*... |
CCOC(=O)c1csc(NC(=O)c2ccc3c(c2)OCO3)n1 | {
"ESOL (logS)": -5.707525200000001,
"LogP": 2.3008000000000006,
"Molecular Weight": 320.3260000000001,
"QED": 0.8699162362050418
} | C14H12N2O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
COc1ccc(C(=O)NCC(=O)Nc2cc(F)ccc2OC)cc1 | {
"ESOL (logS)": -7.3376342,
"LogP": 2.2114000000000003,
"Molecular Weight": 332.3310000000001,
"QED": 0.850241872399262
} | C17H17FN2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16... |
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc3c(c1)CCC3)C2=O | {
"ESOL (logS)": -5.5808506000000015,
"LogP": 2.6145000000000005,
"Molecular Weight": 355.4380000000002,
"QED": 0.8182908378228694
} | C20H25N3O3 | ['[10*]N1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O', ['8', '10']]] |
Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -8.5004214,
"LogP": 4.549720000000002,
"Molecular Weight": 422.9190000000001,
"QED": 0.5610450940568161
} | C17H15ClN4O3S2 | ['[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[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', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12 | {
"ESOL (logS)": -2.9504560000000017,
"LogP": -0.21439999999999837,
"Molecular Weight": 444.44000000000017,
"QED": 0.3361104616305243
} | C22H24N2O8 | ['[5*]N(C)C', '[15*][C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12'] | [['[5*]N(C)C', '[15*][C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12', ['5', '15']]] |
Cc1ccnc(NS(=O)(=O)Cc2cccc(N)c2)c1 | {
"ESOL (logS)": -5.3294594,
"LogP": 1.9141199999999998,
"Molecular Weight": 277.349,
"QED": 0.8359768150635319
} | C13H15N3O2S | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1cccc(N)c1'] | [['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[8*]CS([12*])(=O)=O', '[16*]c1cccc(N)c1', ['8', '16']]] |
O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1N1CCOCC1 | {
"ESOL (logS)": -6.218935000000002,
"LogP": 2.6426000000000007,
"Molecular Weight": 357.43500000000023,
"QED": 0.6477559270768694
} | C18H19N3O3S | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', '[5*]NC(=S)N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C=[7*]', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccco1', ['7', '7']]] |
CC(=O)Nc1ccc(Cl)c(NC(=O)NCc2ncn(C)n2)c1 | {
"ESOL (logS)": -5.374705199999999,
"LogP": 1.7485999999999997,
"Molecular Weight": 322.75600000000003,
"QED": 0.7977946266234953
} | C13H15ClN6O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[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(Cl)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8',... |
N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CCCC3)CC2)cc1 | {
"ESOL (logS)": -11.249025600000003,
"LogP": 5.117180000000005,
"Molecular Weight": 418.58100000000024,
"QED": 0.6048816175181486
} | C27H34N2O2 | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', '[8*]C([8*])([8*])O', '[16*]c1ccccc1', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]C([8*])([8*])O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C([8*])([8*])O', '[15*]C1CCCC1', ['8', '15']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Cc1cn2ccsc2n1)N1CCCC(n2cncn2)C1 | {
"ESOL (logS)": -4.437522999999999,
"LogP": 1.3935,
"Molecular Weight": 316.39,
"QED": 0.7321760639954542
} | C14H16N6OS | ['[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1', '[5*]N1CCCC([15*])C1', '[9*]n1cncn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1', ['8', '14']], ['[9*]n1cncn1', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
CC(C)(C)NC(=S)N/N=C/C=C/c1ccc([N+](=O)[O-])o1 | {
"ESOL (logS)": -5.7185044000000005,
"LogP": 2.4494000000000007,
"Molecular Weight": 296.3520000000001,
"QED": 0.38354357206699274
} | C12H16N4O3S | ['[4*]C(C)(C)C', '[5*]NC(=S)N/N=C/C=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])o1'] | [['[4*]C(C)(C)C', '[5*]NC(=S)N/N=C/C=[7*]', ['4', '5']], ['[5*]NC(=S)N/N=C/C=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])o1', ['7', '7']]] |
Cc1ncc(CO)c2cc(C(=O)c3ccc4c(c3)OCO4)c(=O)oc12 | {
"ESOL (logS)": -4.8631832,
"LogP": 1.9484199999999996,
"Molecular Weight": 339.3030000000001,
"QED": 0.7281186764822346
} | C18H13NO6 | ['[16*]c1cc2c([16*])cnc(C)c2oc1=O', '[8*]CO', '[6*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[6*]C([6*])=O', '[16*]c1cc2c([16*])cnc(C)c2oc1=O', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[8*]CO', '[16*]c1cc2c([16*])cnc(C)c2oc1=O', ['8', '16']]] |
COCC(=O)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1 | {
"ESOL (logS)": -7.063528400000002,
"LogP": 2.7372000000000014,
"Molecular Weight": 343.4020000000001,
"QED": 0.9066917289796566
} | C19H22FN3O2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']]] |
O=C(Nc1ccc(Cl)cc1)c1ccc2oc(=O)n(Cc3ccccc3)c2c1 | {
"ESOL (logS)": -7.684208000000002,
"LogP": 4.548500000000002,
"Molecular Weight": 378.8150000000001,
"QED": 0.5662992987437132
} | C21H15ClN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[9*]n1c(=O)oc2ccc([16*])cc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c(=O)oc2ccc([16*])cc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(=O)oc2ccc([16*])cc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC1(CC)C(=O)N(COC(=O)Nc2ccc(C)cc2)C1S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -9.781521800000004,
"LogP": 3.949620000000003,
"Molecular Weight": 430.5260000000001,
"QED": 0.6716222253396542
} | C22H26N2O5S | ['[8*]CC', '[10*]N1C(=O)C([15*])([15*])C1S(=O)(=O)c1ccccc1', '[8*]CC', '[3*]OC[8*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([1*])=O', '[3*]OC[8*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[3*]OC[8*]', '[10*]N1C(=O)C([15*])([15*])C1S(=O)(=O)c1ccccc1', ['8', '10']], ['[8*]CC', '[10*]N1C(=O)C([15*])([15*])C1S(=O)(=O)c1ccccc1', ['8', '15']], ['[8*]CC', '[10*]N1C(=O)C([1... |
CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)P(N)(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C | {
"ESOL (logS)": -29.584755199999993,
"LogP": 9.3256,
"Molecular Weight": 1134.4559999999992,
"QED": 0.036089054134165854
} | C62H80N5O9PS2 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H](C[8*])CS(=O)(=O)C(C)(C)C', '[16*]c1cccc2ccccc12', '[5*]N[5*]', '[4*][C@H](C[8*])P(N)(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H](C[8*])CS(=O)(=O)C(C)(C)C', '[16*]c1cccc2ccccc12... | [['[1*]C(=O)[C@H](C[8*])CS(=O)(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](C[8*])CS(=O)(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C... |
CC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)c1ccc2ccccc2c1 | {
"ESOL (logS)": -16.572540400000005,
"LogP": 5.978800000000008,
"Molecular Weight": 624.8220000000003,
"QED": 0.17001169888099585
} | C39H48N2O5 | ['[4*]C(C)(C)C', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[8*]CCC(O)C[8*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C([8*])(C)C', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc... |
O=S1(=O)N=C(N2CCN(c3ncccn3)CC2)c2ccccc21 | {
"ESOL (logS)": -2.6972380000000005,
"LogP": 0.7476999999999996,
"Molecular Weight": 329.38500000000005,
"QED": 0.7680356278522095
} | C15H15N5O2S | ['[5*]N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1', '[14*]c1ncccn1'] | [['[5*]N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1', '[14*]c1ncccn1', ['5', '14']]] |
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1 | {
"ESOL (logS)": -24.126064799999995,
"LogP": -0.5722999999999994,
"Molecular Weight": 910.0989999999994,
"QED": 0.04499804279494126
} | C41H67N17O7 | ['[4*]CC#C', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@@H]([8*])CCCCN', '[9*]n1cc([14*])nn1', '[8*]CN', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@@H]([8*])CCC(=O)O', '[9*]n1cc([14*])nn1', '[8*][C@@H](N)[C@H](C... | [['[1*]C(=O)[C@@H]([8*])CCCCN', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([8*])CCC(=O)O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[... |
CSc1nnc(CCNC(=O)c2ccco2)n1-c1ccc(F)cc1 | {
"ESOL (logS)": -7.662693400000001,
"LogP": 2.6938000000000013,
"Molecular Weight": 346.38700000000006,
"QED": 0.6948906541841015
} | C16H15FN4O2S | ['[11*]SC', '[9*]n1c([14*])nnc1[14*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]CC[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']], ['[11*]SC', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)[C@@H](C)c2ccccc2OC)=CC1=O)[C@@H](C)c1ccccc1OC | {
"ESOL (logS)": -25.693174800000005,
"LogP": 7.389400000000009,
"Molecular Weight": 660.9440000000003,
"QED": 0.08915161850782531
} | C40H60N4O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCCCCC[4*]', '[5*]NC1=CC(=O)C(N[5*])=CC1=O', '[4*]CCCCCC[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*][C@H]([8*])C', '[16*]c1ccccc1[16*]', '[3*]OC', '[4*][C@H]([8*])C', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]NC1=CC(=O)C(N[5*])=CC1=O', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]NC1=CC(=O)C(N[5*])=CC1=O', ['4', '5']], ['[... |
CCOc1ncccc1CNC(=O)Nc1cc2[nH]nc(OC)c2c(CO)n1 | {
"ESOL (logS)": -7.594533,
"LogP": 1.5741999999999996,
"Molecular Weight": 372.38500000000016,
"QED": 0.49440536529780155
} | C17H20N6O4 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2c([14*])n1', '[3*]OC', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]OC', '[14*]c1cc2[nH]nc([14*])c2c([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2... |
CC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(NCCO)n2)s1 | {
"ESOL (logS)": -9.388804400000001,
"LogP": 4.145000000000003,
"Molecular Weight": 389.91200000000015,
"QED": 0.5627887121783935
} | C18H20ClN5OS | ['[4*]C(C)C', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[4*]CCO'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[14*]c1cnc([14*])s1', '[14*]c1cc([14*])nc([14*])n1', ['14', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1Cl', ['14', '16... |
CCC(=O)c1c(OCC(N)=O)ccc2c(C)cc(=O)oc12 | {
"ESOL (logS)": -5.919258,
"LogP": 1.5582199999999997,
"Molecular Weight": 289.28700000000003,
"QED": 0.6647250435974876
} | C15H15NO5 | ['[6*]C(=O)CC', '[16*]c1ccc2c(C)cc(=O)oc2c1[16*]', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1[16*]', ['3', '16']], ['[6*]C(=O)CC', '[16*]c1ccc2c(C)cc(=O)oc2c1[16*]', ['6', '16']]] |
COc1cc(OC)cc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)c1 | {
"ESOL (logS)": -8.769887400000002,
"LogP": 5.272700000000002,
"Molecular Weight": 382.27200000000005,
"QED": 0.6513455645890689
} | C16H13Cl2N3O2S | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[14*]c1nnc([14*])s1', '[16*]c1cc([16*])cc([16*])c1', ['14', '16']]] |
Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(Cl)cn2)n1 | {
"ESOL (logS)": -6.577530800000001,
"LogP": 3.3493200000000014,
"Molecular Weight": 332.81600000000003,
"QED": 0.8684860870332674
} | C15H13ClN4OS | ['[14*]c1nc(C)cc(C)c1C#N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)c1C#N', ['11', '14']]] |
NC(=O)Nc1cccc(CNC(=O)c2cnc(-c3ccco3)s2)c1 | {
"ESOL (logS)": -6.913687000000001,
"LogP": 2.8237000000000014,
"Molecular Weight": 342.38,
"QED": 0.6618704453944856
} | C16H14N4O3S | ['[1*]C(N)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[14*]c1ccco1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1cnc([14*])s1', '[14*]c1ccc... |
Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(C(F)(F)F)c5)c4)c3c2)cn1 | {
"ESOL (logS)": -8.106186800000003,
"LogP": 4.894000000000004,
"Molecular Weight": 422.41400000000004,
"QED": 0.4483868084781724
} | C22H17F3N6 | ['[16*]c1cnn(C)c1', '[16*]c1cnc2[nH]cc([16*])c2c1', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1cnn(C)c1', '[16*]c1cnc2[nH]cc([16*])c2c1', ['16', '16']], ['[16*]c1cnc2[nH]cc([16*])c2c1', '[9*]n1cc([16*])cn1', ['16', '16']]] |
O=C(Nc1ccc(Cn2cncn2)cc1)C1CC=CCC1 | {
"ESOL (logS)": -5.871907400000001,
"LogP": 2.621200000000001,
"Molecular Weight": 282.3470000000001,
"QED": 0.8768992493094594
} | C16H18N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cncn1', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)CCC(C)(C)O)sc2ccccc12 | {
"ESOL (logS)": -11.420209800000004,
"LogP": 5.865020000000006,
"Molecular Weight": 489.5560000000002,
"QED": 0.4228278737449972
} | C22H23F4NO3S2 | ['[14*]c1sc2ccccc2c1C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F', '[12*]S(=O)(=O)CCC(C)(C)O'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)CCC(C)(C)O', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1sc2ccccc2c1C', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]] |
O=C(CCC(=O)N/N=C/c1cc(O)c(O)c(O)c1)N/N=C/c1cc(O)c(O)c(O)c1 | {
"ESOL (logS)": -6.6153484,
"LogP": 0.3007999999999996,
"Molecular Weight": 418.36200000000014,
"QED": 0.17785603030939692
} | C18H18N4O8 | ['O=C(CCC(=O)N/N=C/c1cc(O)c(O)c(O)c1)N/N=C/c1cc(O)c(O)c(O)c1'] | [] |
COCCCNC(=O)NC1CCOc2c(Cl)cccc21 | {
"ESOL (logS)": -6.636933000000001,
"LogP": 2.4993000000000007,
"Molecular Weight": 298.77,
"QED": 0.821222146204587
} | C14H19ClN2O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC1CCOc2c(Cl)cccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCOc2c(Cl)cccc21', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
Cc1nc(C2CCCN(C(=O)c3cc4c([nH]c3=O)CCCC4)C2)no1 | {
"ESOL (logS)": -4.284773400000001,
"LogP": 1.96492,
"Molecular Weight": 342.39900000000017,
"QED": 0.9005890593517988
} | C18H22N4O3 | ['[14*]c1noc(C)n1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CCCC2'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CCCC2', ['6', '16']], ['[14*]c1noc(C)n1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CN(C(=O)C1(C)CCc2c(c3ccccc3n2CC(=O)O)C1)c1cccc(Cl)c1 | {
"ESOL (logS)": -7.942085200000003,
"LogP": 4.537300000000004,
"Molecular Weight": 410.9010000000002,
"QED": 0.6864949184244934
} | C23H23ClN2O3 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1c2c(c3ccccc31)CC([15*])(C)CC2', '[8*]CC(=O)O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c2c(c3ccccc31)CC([15*])(C)CC2', ['6', '15']], ['[8*]CC(=O)O', '[9*]n1c2c(c3ccccc31)CC([15*])(C)CC2', ['8', '9']]] |
COc1ccc(C(=O)Oc2ccc([C@@H](O)CNC(C)(C)C)cc2OC(C)=O)cc1.CS(=O)(=O)O | {
"ESOL (logS)": -9.0549852,
"LogP": 2.7652,
"Molecular Weight": 497.56600000000026,
"QED": 0.29608976359132405
} | C23H31NO9S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[C@@H]([8*])O', '[5*]N[5*]', '[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(C)=O', 'CS(=O)(=O)O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '... |
COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC | {
"ESOL (logS)": -12.174349600000003,
"LogP": 6.897700000000004,
"Molecular Weight": 516.9030000000001,
"QED": 0.2892591828812083
} | C26H20ClF3N2O4 | ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', [... |
c1cncc(-c2noc(CNCC3CCCN3c3cccnn3)n2)c1 | {
"ESOL (logS)": -6.8363254,
"LogP": 1.6802,
"Molecular Weight": 337.387,
"QED": 0.7260920619840675
} | C17H19N7O | ['[16*]c1cccnc1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[14*]c1cccnn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[14*]c1cccnn1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CCc1c(C)sc(NC(=O)c2cc(NC(C)=O)ccc2F)c1C#N | {
"ESOL (logS)": -6.964925800000001,
"LogP": 3.8404000000000025,
"Molecular Weight": 345.39900000000006,
"QED": 0.8830744618876893
} | C17H16FN3O2S | ['[8*]CC', '[14*]c1sc(C)c([16*])c1C#N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc(C)c([16*])c1C#N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[8*]CC', '[14*]c1sc(C)c([16*])c1C#N', ['8', '16']]] |
COc1nc(N)ncc1C1=NC2C(=O)N(c3cccc(Cl)c3F)C(c3ccc(Cl)cc3)C2N1C(C)C | {
"ESOL (logS)": -9.135094600000002,
"LogP": 4.5092000000000025,
"Molecular Weight": 529.4030000000001,
"QED": 0.5227667833886309
} | C25H23Cl2FN6O2 | ['[3*]OC', '[5*]N1C(c2cnc(N)nc2[14*])=NC2C(=O)N([10*])C([13*])C21', '[16*]c1cccc(Cl)c1F', '[16*]c1ccc(Cl)cc1', '[4*]C(C)C'] | [['[3*]OC', '[5*]N1C(c2cnc(N)nc2[14*])=NC2C(=O)N([10*])C([13*])C21', ['3', '14']], ['[4*]C(C)C', '[5*]N1C(c2cnc(N)nc2[14*])=NC2C(=O)N([10*])C([13*])C21', ['4', '5']], ['[5*]N1C(c2cnc(N)nc2[14*])=NC2C(=O)N([10*])C([13*])C21', '[16*]c1cccc(Cl)c1F', ['10', '16']], ['[5*]N1C(c2cnc(N)nc2[14*])=NC2C(=O)N([10*])C([13*])C21', ... |
O=C(O)CSCc1ccc(Cl)cc1 | {
"ESOL (logS)": -5.6198858000000005,
"LogP": 2.657800000000001,
"Molecular Weight": 216.68900000000002,
"QED": 0.8410328710852852
} | C9H9ClO2S | ['[4*]CC(=O)O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1nc(-c2ccc(CNC(=O)c3cc(F)cc(F)c3)o2)cs1 | {
"ESOL (logS)": -7.012375000000001,
"LogP": 3.9197200000000025,
"Molecular Weight": 334.347,
"QED": 0.7866510248363038
} | C16H12F2N2O2S | ['[14*]c1csc(C)n1', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1csc(C)n1', '[14*]c1ccc([14*])o1', ['14', '14']]] |
CC(C)CC1=NN=C2CCN(C(=O)c3ccc4ncsc4c3)C[C@H]21 | {
"ESOL (logS)": -6.118315400000001,
"LogP": 3.6151000000000026,
"Molecular Weight": 340.45200000000006,
"QED": 0.8567411262893491
} | C18H20N4OS | ['[5*]N1CCC2=NN=C(CC(C)C)[C@@H]2C1', '[1*]C([6*])=O', '[16*]c1ccc2ncsc2c1'] | [['[1*]C([6*])=O', '[5*]N1CCC2=NN=C(CC(C)C)[C@@H]2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ncsc2c1', ['6', '16']]] |
C[C@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccncc3)nc21 | {
"ESOL (logS)": -6.977668000000002,
"LogP": 4.838000000000004,
"Molecular Weight": 365.44000000000005,
"QED": 0.4966780656163869
} | C23H19N5 | ['[8*]C([8*])C', '[16*]c1ccccc1', '[9*]n1c2ccccc2c2c(N)nc([14*])nc21', '[16*]c1ccncc1'] | [['[8*]C([8*])C', '[9*]n1c2ccccc2c2c(N)nc([14*])nc21', ['8', '9']], ['[8*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c2ccccc2c2c(N)nc([14*])nc21', '[16*]c1ccncc1', ['14', '16']]] |
CCc1ccc(OS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 | {
"ESOL (logS)": -7.8601254,
"LogP": 3.033900000000002,
"Molecular Weight": 322.382,
"QED": 0.7650511067608001
} | C16H18O5S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]OS(=O)(=O)c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OS(=O)(=O)c1ccc([16*])c([16*])c1', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[3*]OS(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[3*]OS(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O | {
"ESOL (logS)": -42.441311799999994,
"LogP": -4.184400000000013,
"Molecular Weight": 1698.949,
"QED": 0.0164245092732026
} | C77H107N19O21S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]'... |
CNc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NC1CC1 | {
"ESOL (logS)": -5.3259115999999995,
"LogP": 0.5724999999999998,
"Molecular Weight": 304.39300000000003,
"QED": 0.8295773630345207
} | C11H16N2O4S2 | ['[5*]NC', '[12*]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1[16*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1[16*]', ['5', '12']], ['[5*]NC', '[12*]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
CC(C)c1ccsc1C(=O)N1CCN(c2ncccc2C#N)CC1 | {
"ESOL (logS)": -5.794167800000002,
"LogP": 3.1005800000000017,
"Molecular Weight": 340.4520000000001,
"QED": 0.8612858563622724
} | C18H20N4OS | ['[8*]C(C)C', '[14*]c1sccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1C#N', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[8*]C(C)C', '[14*]c1sccc1[16*]', ['8', '16']]] |
Cc1cc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)no1 | {
"ESOL (logS)": -6.864176600000002,
"LogP": 3.452460000000002,
"Molecular Weight": 379.2140000000001,
"QED": 0.7505133884340316
} | C15H15BrN4O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[8*]C[8*]', '[9*]n1nc(C)c(Br)c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc(C)c(Br)c1C', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)SCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -5.8976434,
"LogP": 1.8877000000000002,
"Molecular Weight": 424.90200000000004,
"QED": 0.5944002560564686
} | C20H21ClO6S | ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C[8*]', '[16*]c1ccc2c(c1)SCO2'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)SCO2', ['8', '16']], ['[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[16*]c1ccc(Cl)c([16*])c1', ['13', '16']]] |
CNS(=O)(=O)c1cc(C(=O)Nc2cccc(SC)c2)ccc1OC | {
"ESOL (logS)": -7.7139018,
"LogP": 2.5775000000000006,
"Molecular Weight": 366.4640000000001,
"QED": 0.7678216724347473
} | C16H18N2O4S2 | ['[5*]NC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[11*]SC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[5*]NC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['6', '16']], ['[11*]SC', '[16*]c1cccc([1... |
Cc1nc(C2COCCN2c2ccnc(-c3ccccc3)n2)no1 | {
"ESOL (logS)": -5.1229468,
"LogP": 2.4129200000000006,
"Molecular Weight": 323.35600000000005,
"QED": 0.7321866485206547
} | C17H17N5O2 | ['[14*]c1noc(C)n1', '[5*]N1CCOCC1[13*]', '[14*]c1ccnc([14*])n1', '[16*]c1ccccc1'] | [['[5*]N1CCOCC1[13*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CCOCC1[13*]', '[14*]c1noc(C)n1', ['13', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CN(CCCOc1ccc(Cl)cc1)C(=O)NCc1ncn(C)n1 | {
"ESOL (logS)": -8.0281982,
"LogP": 2.0789999999999997,
"Molecular Weight": 337.81100000000004,
"QED": 0.785072531747532
} | C15H20ClN5O2 | ['[5*]N([5*])C', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]] |
COc1ccccc1NC(=O)C[NH+]1CCC(c2nc3ccccc3[nH]2)CC1 | {
"ESOL (logS)": -6.6525084,
"LogP": 1.9724999999999993,
"Molecular Weight": 365.4570000000001,
"QED": 0.647387129627596
} | C21H25N4O2+ | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*][NH+]1CCC([15*])CC1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[14*]c1nc2ccccc2[nH]1', '[5*][NH+]1CCC([15*])CC1', ['14', '15']]] |
CSc1n[nH]c2ncnc(NCc3cccc(C)c3)c12 | {
"ESOL (logS)": -5.9943828,
"LogP": 2.9953200000000013,
"Molecular Weight": 285.37600000000003,
"QED": 0.7213310241975286
} | C14H15N5S | ['[11*]SC', '[14*]c1ncnc2[nH]nc([14*])c12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(C)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2[nH]nc([14*])c12', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[11*]SC', '[14*]c1ncnc2[nH]nc([14*])c12', ['11', '14']]] |
COc1ccccc1NS(=O)(=O)c1ccc(C)cc1OC | {
"ESOL (logS)": -6.887902800000001,
"LogP": 2.8130200000000007,
"Molecular Weight": 307.37100000000004,
"QED": 0.9222562421479078
} | C15H17NO4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1[16*]', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
O=C(Nc1cnn(CC(F)(F)F)c1)N1CCc2cc(F)ccc2C1 | {
"ESOL (logS)": -5.178296200000002,
"LogP": 3.1747000000000014,
"Molecular Weight": 342.29600000000005,
"QED": 0.8525233671437595
} | C15H14F4N4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(F)(F)F', '[5*]N1CCc2cc(F)ccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2cc(F)ccc2C1', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(F)(F)F', '[9*]n1cc([16*])cn1', ['8', '9']]] |
O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(Br)c1 | {
"ESOL (logS)": -8.496498000000003,
"LogP": 4.570000000000002,
"Molecular Weight": 388.2900000000001,
"QED": 0.6298829899915178
} | C17H14BrN3OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1cnc([14*])[nH]1', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1cnc([14*])[nH]1', ['11', '14']], ['[14*]c1cnc([14*])[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccccc3)nc21 | {
"ESOL (logS)": -7.3059600000000025,
"LogP": 5.045900000000003,
"Molecular Weight": 397.2650000000001,
"QED": 0.525948324021813
} | C20H14Cl2N4O | ['[14*]c1ncc2cc([16*])c(=O)n(C)c2n1', '[16*]c1c(Cl)cccc1Cl', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[14*]c1ncc2cc([16*])c(=O)n(C)c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[14*]c1ncc2cc([16*])c(=O)n(C)c2n1', '[16*]c1c(Cl)cccc1Cl', ['16', '16']]] |
CCCc1cc(C(=O)Nc2ccc(-c3csc(C)n3)cc2)[nH]n1 | {
"ESOL (logS)": -7.717079600000002,
"LogP": 4.046420000000003,
"Molecular Weight": 326.42499999999995,
"QED": 0.7429274433343176
} | C17H18N4OS | ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[14*]c1csc(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccccc1O | {
"ESOL (logS)": -1.4498585999999998,
"LogP": 1.70062,
"Molecular Weight": 108.13999999999999,
"QED": 0.5359354364287862
} | C7H8O | ['Cc1ccccc1O'] | [] |
CC(N)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -11.442114600000004,
"LogP": 6.044000000000003,
"Molecular Weight": 517.4830000000002,
"QED": 0.2849485919303005
} | C25H23F4N5O3 | ['[8*]C(C)N', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16... |
CC(=O)c1c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c1O | {
"ESOL (logS)": -11.952703200000006,
"LogP": 6.887600000000008,
"Molecular Weight": 556.6960000000003,
"QED": 0.22769007017048243
} | C32H44O8 | ['[6*]C(C)=O', '[16*]c1c(O)c([16*])c(O)c([16*])c1O', '[8*]C(C1=C(O)CC(C)(C)CC1=O)C(C)C', '[8*]C(C1=C(O)CC(C)(C)CC1=O)C(C)C'] | [['[6*]C(C)=O', '[16*]c1c(O)c([16*])c(O)c([16*])c1O', ['6', '16']], ['[8*]C(C1=C(O)CC(C)(C)CC1=O)C(C)C', '[16*]c1c(O)c([16*])c(O)c([16*])c1O', ['8', '16']], ['[8*]C(C1=C(O)CC(C)(C)CC1=O)C(C)C', '[16*]c1c(O)c([16*])c(O)c([16*])c1O', ['8', '16']]] |
Nc1ccc(CC(N)c2csc(Nc3nncc4ccccc34)n2)cc1 | {
"ESOL (logS)": -7.4296624,
"LogP": 3.654600000000001,
"Molecular Weight": 362.4620000000001,
"QED": 0.46830171474335164
} | C19H18N6S | ['[16*]c1ccc(N)cc1', '[8*]CC([8*])N', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[14*]c1nncc2ccccc12'] | [['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nncc2ccccc12', ['5', '14']], ['[8*]CC([8*])N', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]CC([8*])N', '[16*]c1ccc(N)cc1', ['8', '16']]] |
CC(C)NS(=O)(=O)c1cc(C(=O)N(C)C)ccc1F | {
"ESOL (logS)": -5.0886788,
"LogP": 1.2142,
"Molecular Weight": 288.344,
"QED": 0.9054409186308069
} | C12H17FN2O3S | ['[4*]C(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1F', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1F', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1F', ['6', '16']]] |
CCCCN1c2cc(C)ccc2NC2=C(C(=O)CC(C)(C)C2)C1c1c(F)cccc1Cl | {
"ESOL (logS)": -9.808670600000005,
"LogP": 7.204020000000007,
"Molecular Weight": 440.9900000000001,
"QED": 0.544889889251654
} | C26H30ClFN2O | ['[4*]CCCC', '[5*]N1c2cc(C)ccc2NC2=C(C(=O)CC(C)(C)C2)C1[13*]', '[16*]c1c(F)cccc1Cl'] | [['[4*]CCCC', '[5*]N1c2cc(C)ccc2NC2=C(C(=O)CC(C)(C)C2)C1[13*]', ['4', '5']], ['[5*]N1c2cc(C)ccc2NC2=C(C(=O)CC(C)(C)C2)C1[13*]', '[16*]c1c(F)cccc1Cl', ['13', '16']]] |
CC(NC(=O)COn1nnc2ccccc21)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.700946000000001,
"LogP": 2.3907000000000007,
"Molecular Weight": 330.7750000000001,
"QED": 0.7795814534372478
} | C16H15ClN4O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]On1nnc2ccccc21', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]On1nnc2ccccc21', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C)N/C(=C\[N+](=O)[O-])NS(=O)(=O)c1cnccc1NC1CCCC1 | {
"ESOL (logS)": -8.517011400000001,
"LogP": 1.7879999999999991,
"Molecular Weight": 369.4470000000002,
"QED": 0.47081696590866123
} | C15H23N5O4S | ['[4*]C(C)C', '[5*]NC(=C[N+](=O)[O-])N[5*]', '[12*]S(=O)(=O)c1cnccc1[16*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[4*]C(C)C', '[5*]NC(=C[N+](=O)[O-])N[5*]', ['4', '5']], ['[5*]NC(=C[N+](=O)[O-])N[5*]', '[12*]S(=O)(=O)c1cnccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccno1 | {
"ESOL (logS)": -8.750166400000001,
"LogP": 0.9049999999999994,
"Molecular Weight": 377.42200000000014,
"QED": 0.48198389326397595
} | C17H19N3O5S | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])CCS', '[5*]N[5*]', '[4*][C@H](C[8*])C(=O)O', '[16*]c1ccccc1', '[14*]c1ccno1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCS', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccno1', ['6', '14']], ['[4*][C@H](C[8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
O=C1CN(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c2ccccc2N1 | {
"ESOL (logS)": -7.1817606,
"LogP": 1.3788999999999996,
"Molecular Weight": 402.428,
"QED": 0.7312552067522375
} | C19H18N2O6S | ['[5*]N1CC(=O)Nc2ccccc21', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)CCS(=O)(=O)c1ccccc1'] | [['[1*]C(=O)CCS(=O)(=O)c1ccccc1', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CC(=O)Nc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']]] |
Cc1cc(N)ccc1NC(=O)COC(C)CC(C)C | {
"ESOL (logS)": -7.4582474,
"LogP": 2.966920000000002,
"Molecular Weight": 264.36899999999997,
"QED": 0.7763266575503247
} | C15H24N2O2 | ['[16*]c1ccc(N)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C(C)CC(C)C'] | [['[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(C)CC(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(N)cc1C', ['5', '16']]] |
O=C(CC1(Cn2cnnn2)CCCCC1)NCc1ccccc1F | {
"ESOL (logS)": -7.494244999999999,
"LogP": 2.4692,
"Molecular Weight": 331.395,
"QED": 0.8824032116053879
} | C17H22FN5O | ['[1*]C(=O)C[8*]', '[15*]C1([15*])CCCCC1', '[8*]C[8*]', '[9*]n1cnnn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']], ['[8*]C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCOC(=O)C(C)NC(=O)Cc1cccc2ccccc12 | {
"ESOL (logS)": -6.5886896,
"LogP": 2.4501,
"Molecular Weight": 285.343,
"QED": 0.8585138905983304
} | C17H19NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
Cc1cc(NC(=O)N2CCN(Cc3sc4ccccc4c3Cl)CC2)no1 | {
"ESOL (logS)": -6.734071800000002,
"LogP": 4.200820000000004,
"Molecular Weight": 390.89600000000013,
"QED": 0.7275567415752954
} | C18H19ClN4O2S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1sc2ccccc2c1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[4*]C[8*]', '[14*]c1sc2ccccc2c1Cl', ['8', '14']]] |
COC(=O)C1CCN(C(=O)C(Sc2ccccc2)C(C)C)CC1 | {
"ESOL (logS)": -7.381294800000002,
"LogP": 3.214900000000002,
"Molecular Weight": 335.46900000000016,
"QED": 0.6122021061918808
} | C18H25NO3S | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CN1CCC(c2ccc(Nc3nc4c(NCc5ccccc5S(C)(=O)=O)cccn4n3)cc2)CC1 | {
"ESOL (logS)": -10.109475600000003,
"LogP": 4.297700000000003,
"Molecular Weight": 490.6330000000002,
"QED": 0.3991097469582753
} | C26H30N6O2S | ['[15*]C1CCN(C)CC1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc2c([16*])cccn2n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1S(C)(=O)=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cccn2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cccn2n1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1S(C)(=O)=O', ['8', '16']], ['[15*]C1CCN(C)CC1', '[16*]c1ccc([16*])cc1', ['15', '16']]... |
CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(Br)cc3)oc3cc(C)ccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | {
"ESOL (logS)": -11.584491400000003,
"LogP": 3.9928200000000027,
"Molecular Weight": 661.4540000000002,
"QED": 0.2533725053750382
} | C30H29BrO12 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[14*]c1oc2cc(C)ccc2c(=O)c1[16*]', '[16*]c1ccc(Br)cc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[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']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C... |
CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccc(Cl)cc3)O[C@H]1CO2 | {
"ESOL (logS)": -8.223866600000003,
"LogP": 3.3855000000000013,
"Molecular Weight": 485.9680000000002,
"QED": 0.6763229245652288
} | C25H28ClN3O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1CC[C@H]2[C@H](COc3ccc([16*])cc3C(=O)N2C)O1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1CC[C@H]2[C@H](COc3ccc([16*])cc3C(=O)N2C)O1', ['5', '16']], ['[1*]C(=O)C[8*]', '[13*][C@@H]1CC[C@H]2[C@H](COc3ccc([16*])cc3C(=O)N2C)O1', ['8', '13']], ['[4*]C[8*]', '[... |
CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(C(=O)NCC2(Nc3ccccc3)CCN(Cc3ccccc3)CC2)c1 | {
"ESOL (logS)": -13.384663600000003,
"LogP": 6.791000000000007,
"Molecular Weight": 656.828,
"QED": 0.1539168995169813
} | C37H48N6O5 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C(=O)N=C(N[5*])N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])([15*])CC1', '[5*]N[5*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)N=C(N[5*])N[5*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[1*]C(=O)N=C(N[5*])N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4'... |
COCCN1CCN(C(=O)Cc2ccc[nH]2)CC1 | {
"ESOL (logS)": -5.05336,
"LogP": 0.34779999999999994,
"Molecular Weight": 251.32999999999998,
"QED": 0.8211509993293309
} | C13H21N3O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']]] |
CCCOc1ccc(NC(=O)c2ccncc2)cc1 | {
"ESOL (logS)": -6.8323920000000005,
"LogP": 3.122700000000001,
"Molecular Weight": 256.305,
"QED": 0.8937758778225053
} | C15H16N2O2 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
CCN(CC(=O)NC(C)C)C(=O)C1CC(=O)N(Cc2ccco2)C1 | {
"ESOL (logS)": -7.4002608,
"LogP": 1.0012,
"Molecular Weight": 335.40400000000005,
"QED": 0.8057555206550894
} | C17H25N3O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC... |
COc1ccc(/C(=N/O)c2ccc3ccccc3c2)c(OC)c1OC | {
"ESOL (logS)": -7.813811000000003,
"LogP": 4.092200000000003,
"Molecular Weight": 337.37500000000017,
"QED": 0.43263561803566847
} | C20H19NO4 | ['[3*]OC', '[16*]c1ccc(/C(=N/O)c2ccc3ccccc3c2)c([16*])c1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(/C(=N/O)c2ccc3ccccc3c2)c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc(/C(=N/O)c2ccc3ccccc3c2)c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc(/C(=N/O)c2ccc3ccccc3c2)c([16*])c1[16*]', ['3', '16']]] |
Cn1c(Oc2ccc(F)cc2)c(C=O)c2ccccc21 | {
"ESOL (logS)": -6.002491000000001,
"LogP": 3.922200000000002,
"Molecular Weight": 269.27500000000003,
"QED": 0.674655845266027
} | C16H12FNO2 | ['[14*]c1c(C=O)c2ccccc2n1C', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[14*]c1c(C=O)c2ccccc2n1C', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']]] |
Cl.N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc(Cl)cc2)o1 | {
"ESOL (logS)": -9.681755600000002,
"LogP": 5.1609000000000025,
"Molecular Weight": 421.3530000000002,
"QED": 0.42050956568042647
} | C19H18Cl2N4OS | ['Cl', '[8*]C[C@@H]([8*])N', '[16*]c1c[nH]c2ccccc12', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[C@@H]([8*])N', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C[C@@H]([8*])N', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
Cc1ccc(CN(C(=O)COc2ccc(C(N)=O)cc2)C(C)C)s1 | {
"ESOL (logS)": -8.709997000000001,
"LogP": 2.971420000000002,
"Molecular Weight": 346.45200000000006,
"QED": 0.8375342439795116
} | C18H22N2O3S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(... |
O=C(Nc1cc(F)ccc1OC(F)F)c1ncn(-c2ccccc2)n1 | {
"ESOL (logS)": -7.357223800000001,
"LogP": 3.2601000000000013,
"Molecular Weight": 348.284,
"QED": 0.7683984372581206
} | C16H11F3N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[3*]OC(F)F', '[9*]n1cnc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])n1', ['6', '14']], ['[9*]n1cnc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
CC1N=C(O)c2ccccc2N(CC(=O)NCc2ccco2)C1=O | {
"ESOL (logS)": -5.463999,
"LogP": 1.6357,
"Molecular Weight": 327.34000000000003,
"QED": 0.8921347269635118
} | C17H17N3O4 | ['[1*]C(=O)CN1C(=O)C(C)N=C(O)c2ccccc21', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)CN1C(=O)C(C)N=C(O)c2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2CO[C@H]2CC[C@H](C(=O)O)CC2)cc1Cl)c1n[nH]c2ccccc12 | {
"ESOL (logS)": -11.789070400000004,
"LogP": 4.749200000000004,
"Molecular Weight": 575.0120000000003,
"QED": 0.35658051054898876
} | C28H29ClF2N4O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)c([16*])cc1F', '[1*]C(=O)C[8*]', '[5*]N1C[C@@H](F)C[C@H]1[13*]', '[4*]C[8*]', '[3*]O[3*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[6*]C(=O)O', '[14*]c1n[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1C[C@@H](F)C[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['3', '15']], ['[5*]N[5*]', '[16*]c1cc(Cl)c([16*])cc1F', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']... |
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