smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOC(=O)CN(C)C(=O)CSc1ccc(C)cc1 | {
"ESOL (logS)": -7.0889679999999995,
"LogP": 2.10862,
"Molecular Weight": 281.377,
"QED": 0.5916488728836385
} | C14H19NO3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
Cc1cc(NCc2c(CO)cnc(C)c2O)ccc1Br | {
"ESOL (logS)": -6.489437600000001,
"LogP": 3.2709400000000013,
"Molecular Weight": 337.21700000000004,
"QED": 0.8011756459975022
} | C15H17BrN2O2 | ['[16*]c1ccc(Br)c(C)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnc(C)c(O)c1[16*]', '[8*]CO'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)c(C)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cnc(C)c(O)c1[16*]', ['8', '16']], ['[8*]CO', '[16*]c1cnc(C)c(O)c1[16*]', ['8', '16']]] |
Cc1cccc(CN2C(=O)CCC2(C)C(=O)NCc2ccccc2)c1 | {
"ESOL (logS)": -7.439184600000001,
"LogP": 3.192520000000002,
"Molecular Weight": 336.435,
"QED": 0.9114639060195401
} | C21H24N2O2 | ['[16*]c1cccc(C)c1', '[8*]C[8*]', '[10*]N1C(=O)CCC1([13*])C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)CCC1([13*])C', ['6', '13']], ['[8*]C[8*]', '[10*]N1C(=O)CCC1([13*])C', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCNS(=O)(=O)c1ccc(N2CCOCC2)nc1 | {
"ESOL (logS)": -4.222652399999999,
"LogP": 0.21639999999999993,
"Molecular Weight": 271.3419999999999,
"QED": 0.8477360832985268
} | C11H17N3O3S | ['[4*]CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[5*]N1CCOCC1'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '14']]] |
COC(=O)N1CCCC1C(=O)NCC(C)(C)CC(C)O | {
"ESOL (logS)": -5.6317214,
"LogP": 1.1304999999999996,
"Molecular Weight": 286.372,
"QED": 0.7938581636785726
} | C14H26N2O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)(C)CC(C)O'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)(C)CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
COCCCNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1 | {
"ESOL (logS)": -8.4673996,
"LogP": 2.898600000000001,
"Molecular Weight": 325.36800000000005,
"QED": 0.6782179436560314
} | C18H19N3O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', '[14*]c1ccco1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[14*]c1ccco1', ['14', '14']]] |
C=C1C(=O)[C@@]23C(=O)OC[C@]4(C=CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3OS(C)(=O)=O | {
"ESOL (logS)": -5.368566800000001,
"LogP": 1.8271000000000002,
"Molecular Weight": 422.4990000000002,
"QED": 0.17063685074546986
} | C21H26O7S | ['[15*][C@@H]1[C@H]2CC[C@H]3[C@@]4(C=CCC(C)(C)[C@H]4C=O)COC(=O)[C@@]13C(=O)C2=C', '[3*]OS(C)(=O)=O'] | [['[3*]OS(C)(=O)=O', '[15*][C@@H]1[C@H]2CC[C@H]3[C@@]4(C=CCC(C)(C)[C@H]4C=O)COC(=O)[C@@]13C(=O)C2=C', ['3', '15']]] |
c1cc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cs1 | {
"ESOL (logS)": -5.182109200000001,
"LogP": 4.718400000000003,
"Molecular Weight": 305.40599999999995,
"QED": 0.5526936303740717
} | C18H15N3S | ['[16*]c1ccsc1', '[14*]c1nc2ccc3[nH]ncc3c2c2c1CCCC2'] | [['[14*]c1nc2ccc3[nH]ncc3c2c2c1CCCC2', '[16*]c1ccsc1', ['14', '16']]] |
NC(N)=NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1 | {
"ESOL (logS)": -5.355562599999999,
"LogP": -0.5480000000000005,
"Molecular Weight": 314.323,
"QED": 0.40365288360882895
} | C11H14N4O5S | ['[16*]c1ccc(S(=O)(=O)N=C(N)N)cc1', '[5*]N[5*]', '[1*]C(=O)CCC(=O)O'] | [['[1*]C(=O)CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)N=C(N)N)cc1', ['5', '16']]] |
Cc1ccc(NC(=O)NCc2cn(-c3ccccc3)nn2)c(C)c1 | {
"ESOL (logS)": -6.416260000000002,
"LogP": 3.205840000000002,
"Molecular Weight": 321.38400000000007,
"QED": 0.7748749900475578
} | C18H19N5O | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1'] | [['[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(C)cc1C', ['5', '16']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['9', '16']]] |
Nc1cc(C(=O)N2CCN(C3CCCCC3)C(=O)C2)ccn1 | {
"ESOL (logS)": -3.6717105999999995,
"LogP": 1.2808999999999995,
"Molecular Weight": 302.378,
"QED": 0.8922576108799296
} | C16H22N4O2 | ['[16*]c1ccnc(N)c1', '[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccnc(N)c1', ['6', '16']], ['[5*]N1CCN([10*])C(=O)C1', '[15*]C1CCCCC1', ['10', '15']]] |
COc1ccc(C(=O)CCC(=O)NCc2cscn2)cc1 | {
"ESOL (logS)": -8.0426302,
"LogP": 2.431,
"Molecular Weight": 304.371,
"QED": 0.7977283040860002
} | C15H16N2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']]] |
CCOc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(C)=O)cc1 | {
"ESOL (logS)": -7.553961200000002,
"LogP": 3.4799000000000015,
"Molecular Weight": 336.39100000000013,
"QED": 0.7757429410058194
} | C20H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', ['8', '16']]] |
COc1ccc(Cc2nc(N)sc2Cc2ccc(O)cc2)cc1 | {
"ESOL (logS)": -7.383103200000002,
"LogP": 3.621100000000001,
"Molecular Weight": 326.42100000000005,
"QED": 0.7512057168617648
} | C18H18N2O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1nc(N)sc1[14*]', '[8*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[14*]c1nc(N)sc1[14*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1nc(N)sc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CC(C)N1CCN(/C=C2\N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 | {
"ESOL (logS)": -6.903619000000002,
"LogP": 3.8035000000000023,
"Molecular Weight": 447.9700000000002,
"QED": 0.6722485829346239
} | C25H26ClN5O | ['[4*]C(C)C', '[5*]N1CCN(/C=C2\\N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1'] | [['[4*]C(C)C', '[5*]N1CCN(/C=C2\\N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1', ['4', '5']]] |
CC1CCCC(C)N1C(=O)c1cc(=O)c2ccccc2o1 | {
"ESOL (logS)": -4.164669600000002,
"LogP": 3.196100000000002,
"Molecular Weight": 285.343,
"QED": 0.8081656400785068
} | C17H19NO3 | ['[5*]N1C(C)CCCC1C', '[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N1C(C)CCCC1C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1', ['6', '14']]] |
Cc1cccc(NC(=O)Cn2ccc(=O)c3cc(Cl)ccc32)c1 | {
"ESOL (logS)": -6.0913272,
"LogP": 3.6020200000000013,
"Molecular Weight": 326.7830000000001,
"QED": 0.7991480043543171
} | C18H15ClN2O2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)c2cc(Cl)ccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)c2cc(Cl)ccc21', ['8', '9']]] |
CCNc1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1 | {
"ESOL (logS)": -4.087877399999999,
"LogP": 1.6160999999999999,
"Molecular Weight": 269.31199999999995,
"QED": 0.5733704513478544
} | C13H15N7 | ['[4*]CC', '[5*]N[5*]', '[14*]c1cc([14*])nc(N)n1', '[16*]c1ccc2c(N)[nH]nc2c1'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(N)n1', ['5', '14']], ['[14*]c1cc([14*])nc(N)n1', '[16*]c1ccc2c(N)[nH]nc2c1', ['14', '16']]] |
COC(=O)C1CC(O)CN1Cc1ccc(C)s1 | {
"ESOL (logS)": -3.9808753999999995,
"LogP": 1.1647199999999998,
"Molecular Weight": 255.33899999999997,
"QED": 0.8236243063929798
} | C12H17NO3S | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CC(O)CC1[13*]', '[4*]C[8*]', '[14*]c1ccc(C)s1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CC(O)CC1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC(O)CC1[13*]', ['6', '13']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O | {
"ESOL (logS)": -10.660469200000003,
"LogP": 7.349220000000004,
"Molecular Weight": 454.9130000000001,
"QED": 0.29084670778255356
} | C27H19ClN2O3 | ['[16*]c1ccc(C)c([16*])c1', '[3*]O[3*]', '[14*]c1nc2cc([16*])c(Cl)cc2[nH]1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[6*]C(=O)O'] | [['[3*]O[3*]', '[14*]c1nc2cc([16*])c(Cl)cc2[nH]1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[14*]c1nc2cc([16*])c(Cl)cc2[nH]1', '[16*]c1ccc([16*])cc1', ['16', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
O=C(OCc1ccc2ccccc2c1)c1ccc2c(c1)n(Cc1ccc3ccccc3c1)c[n+]2Cc1ccc2ccccc2c1.[Br-] | {
"ESOL (logS)": -12.619393000000006,
"LogP": 5.846000000000008,
"Molecular Weight": 663.6150000000002,
"QED": 0.15869863085976874
} | C41H31BrN2O2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1', '[8*]C[n+]1cn([9*])c2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1ccc2ccccc2c1', '[16*]c1ccc2ccccc2c1', '[Br-]'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[8*]C[n+]1cn([9*])c2cc([16*])ccc21', ['6', '16']], ['[8*]C[8*]', '[8*]C[n+]1cn([9*])c2cc([16*])ccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]... |
CCc1cccc(CC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)c1 | {
"ESOL (logS)": -7.310445000000002,
"LogP": 3.142120000000002,
"Molecular Weight": 331.43700000000007,
"QED": 0.9152749983169212
} | C18H21NO3S | ['[8*]CC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1', ['5', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(NC(=O)c1ccc(Cl)c(N)c1)c1cccnc1 | {
"ESOL (logS)": -5.2087478,
"LogP": 2.808200000000001,
"Molecular Weight": 275.739,
"QED": 0.8465753948134432
} | C14H14ClN3O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(N)c1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(N)c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1cccnc1', ['8', '16']]] |
O=C(Cc1cccc(F)c1)N1CCC(c2nnc3n2CCC3)CC1 | {
"ESOL (logS)": -5.288647200000001,
"LogP": 2.3121,
"Molecular Weight": 328.3910000000002,
"QED": 0.868689589438903
} | C18H21FN4O | ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', '[5*]N1CCC([15*])CC1', '[14*]c1nnc2n1CCC2'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[14*]c1nnc2n1CCC2', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
Cn1nc(C2CCN(C(=O)NC3CCCCCC3)CC2)n(-c2ccccc2)c1=O | {
"ESOL (logS)": -6.133806600000002,
"LogP": 3.182800000000002,
"Molecular Weight": 397.52300000000014,
"QED": 0.8087696917239163
} | C22H31N5O2 | ['[9*]n1c([14*])nn(C)c1=O', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCCC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[9*]n1c([14*])nn(C)c1=O', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1c([14*])nn(C)c1=O', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])C4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C.[Na+].[Na+].[Na+] | {
"ESOL (logS)": -8.300627999999994,
"LogP": -4.488200000000007,
"Molecular Weight": 754.8699999999998,
"QED": 0.11794778897722477
} | C29H49Na3O12S3 | ['[8*][C@H](C)CCC(C)C(C)(C)C', '[15*][C@H]1C[C@H]2[C@@H]3CC[C@H]([15*])[C@@]3(C)CC[C@@H]2[C@@]2(C)C[C@H]([15*])[C@@H]([15*])CC12', '[3*]OS(=O)(=O)[O-]', '[3*]OS(=O)(=O)[O-]', '[3*]OS(=O)(=O)[O-]', '[Na+]', '[Na+]', '[Na+]'] | [['[3*]OS(=O)(=O)[O-]', '[15*][C@H]1C[C@H]2[C@@H]3CC[C@H]([15*])[C@@]3(C)CC[C@@H]2[C@@]2(C)C[C@H]([15*])[C@@H]([15*])CC12', ['3', '15']], ['[3*]OS(=O)(=O)[O-]', '[15*][C@H]1C[C@H]2[C@@H]3CC[C@H]([15*])[C@@]3(C)CC[C@@H]2[C@@]2(C)C[C@H]([15*])[C@@H]([15*])CC12', ['3', '15']], ['[3*]OS(=O)(=O)[O-]', '[15*][C@H]1C[C@H]2[C@... |
O=C1C=C(c2cccs2)C[C@H](c2cccs2)[C@@H]1n1cnc([N+](=O)[O-])n1 | {
"ESOL (logS)": -6.906150200000003,
"LogP": 3.6906000000000025,
"Molecular Weight": 372.4310000000001,
"QED": 0.5144273119124877
} | C16H12N4O3S2 | ['[15*][C@@H]1C(=O)C=C(c2cccs2)C[C@@H]1[15*]', '[14*]c1cccs1', '[9*]n1cnc([N+](=O)[O-])n1'] | [['[9*]n1cnc([N+](=O)[O-])n1', '[15*][C@@H]1C(=O)C=C(c2cccs2)C[C@@H]1[15*]', ['9', '15']], ['[14*]c1cccs1', '[15*][C@@H]1C(=O)C=C(c2cccs2)C[C@@H]1[15*]', ['14', '15']]] |
COc1ccc(CCNC(=O)C(C)(C)C)c(SC)c1OC | {
"ESOL (logS)": -7.853186400000001,
"LogP": 3.1305000000000014,
"Molecular Weight": 311.44700000000006,
"QED": 0.8200464843715536
} | C16H25NO3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C', '[11*]SC', '[3*]OC'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1[16*]', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])c([16*])c1[16... |
COc1ccc(OC)c(CNS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)c1 | {
"ESOL (logS)": -9.419239200000003,
"LogP": 3.1538400000000015,
"Molecular Weight": 463.60000000000036,
"QED": 0.6813264298365121
} | C23H33N3O5S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1c([16*])c(C)n(C)c1C', '[1*]C([6*])=O', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c([16*])c(C)n(C)c1C', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1c([16*])c(C)n(C)c... |
O=C1COC(c2ccccc2)(c2ccccc2)c2cc(-c3ccc(F)c(Cl)c3)ccc2N1 | {
"ESOL (logS)": -8.650432000000004,
"LogP": 6.406700000000004,
"Molecular Weight": 443.90500000000014,
"QED": 0.39720060343995667
} | C27H19ClFNO2 | ['[16*]c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)OCC(=O)N2', '[16*]c1ccc(F)c(Cl)c1'] | [['[16*]c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)OCC(=O)N2', '[16*]c1ccc(F)c(Cl)c1', ['16', '16']]] |
Cc1cc2c(cc1C)N(CCO)C(=O)C1(CCCCC1)N2 | {
"ESOL (logS)": -4.515022399999999,
"LogP": 2.7571400000000006,
"Molecular Weight": 288.39099999999996,
"QED": 0.8795684713166649
} | C17H24N2O2 | ['Cc1cc2c(cc1C)N(CCO)C(=O)C1(CCCCC1)N2'] | [] |
CC(C)CCC(=O)N1CCN(c2ccc(O)cc2)CC1 | {
"ESOL (logS)": -5.810066000000001,
"LogP": 2.477000000000001,
"Molecular Weight": 276.3800000000001,
"QED": 0.9185110072420385
} | C16H24N2O2 | ['[1*]C(=O)CCC(C)C', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)CCC(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1', ['5', '16']]] |
COc1ccc(-c2c(Br)[nH]c(C(=O)OCCN(C)C)c2Br)cc1OC.Cl | {
"ESOL (logS)": -10.551664200000005,
"LogP": 4.364100000000004,
"Molecular Weight": 512.6260000000003,
"QED": 0.5587555298170208
} | C17H21Br2ClN2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1[nH]c(Br)c([16*])c1Br', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N(C)C', '[3*]OC', 'Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c(Br)c([16*])c1Br', ['6', '14']], ['[16*]c1ccc([16*... |
COc1ncccc1CNC(=O)NC1CCN(CC(F)(F)F)C1=O | {
"ESOL (logS)": -5.9542538,
"LogP": 1.0526,
"Molecular Weight": 346.30899999999997,
"QED": 0.8348916460110583
} | C14H17F3N4O3 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CCC([15*])C1=O', '[8*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[8*]CC(F)(F)F', '[10*]N1CCC([15*])C1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]'... |
COc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc(C)c3o2)cc1 | {
"ESOL (logS)": -12.233557200000003,
"LogP": 8.123620000000004,
"Molecular Weight": 510.59300000000025,
"QED": 0.22195253677523086
} | C34H26N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[14*]c1cc2cc([16*])cc(C)c2o1', '[8*]C([8*])[8*]', '[16*]c1c[nH]c2ccccc12', '[16*]c1c[nH]c2ccccc12'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1cc2cc([16*])cc(C)c2o1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C([8*])[8*]', '[14*]c1cc2cc([16*])cc(C)c2o1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[8*]C([8*])[8*]', '[16*... |
COc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)c(OC)c1 | {
"ESOL (logS)": -6.413581800000001,
"LogP": 3.2971000000000004,
"Molecular Weight": 322.3240000000001,
"QED": 0.6202174436170036
} | C17H14N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1noc([14*])n1', '[16*]c1ccc2nc[nH]c2c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc2nc[nH]c2c1', ['14', '16']]] |
COc1ccc(-c2ccc(-c3cc(=O)oc4cc(OC)c(OC)c(OC)c34)cc2)cc1 | {
"ESOL (logS)": -9.730041000000003,
"LogP": 5.161400000000005,
"Molecular Weight": 418.44500000000016,
"QED": 0.40301205478200214
} | C25H22O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[16*]c1cc2oc(=O)cc([16*])c2c([16*])c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc2oc(=O)cc([16*])c2c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2oc(=O)cc([16*])c2c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2oc(=O)cc([16*])c2c([16*])c1[16*]', ['3', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['16', '... |
Cc1nn2c(-c3cncc(Br)c3)nnc2s1 | {
"ESOL (logS)": -3.4809422000000003,
"LogP": 2.31872,
"Molecular Weight": 296.153,
"QED": 0.6912664905696546
} | C9H6BrN5S | ['[14*]c1nnc2sc(C)nn12', '[16*]c1cncc(Br)c1'] | [['[14*]c1nnc2sc(C)nn12', '[16*]c1cncc(Br)c1', ['14', '16']]] |
NC(=O)c1nonc1COc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -4.414123,
"LogP": -0.6051000000000002,
"Molecular Weight": 298.28000000000003,
"QED": 0.7467184111715341
} | C10H10N4O5S | ['[6*]C(N)=O', '[14*]c1nonc1[14*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['3', '16']], ['[6*]C(N)=O', '[14*]c1nonc1[14*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1nonc1[14*]', ['8', '14']]] |
Nc1ncnc(Nc2ccc(Cl)c(Cl)c2)c1N | {
"ESOL (logS)": -4.162344600000001,
"LogP": 2.6914000000000007,
"Molecular Weight": 270.123,
"QED": 0.7800885775554435
} | C10H9Cl2N5 | ['[14*]c1ncnc(N)c1N', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[5*]N[5*]', '[14*]c1ncnc(N)c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']]] |
CCCCOc1ccc2c(c1)CCc1nncc(=O)n1-2 | {
"ESOL (logS)": -5.352334,
"LogP": 1.9049999999999996,
"Molecular Weight": 271.32,
"QED": 0.796979895703939
} | C15H17N3O2 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCc1nncc(=O)n1-2'] | [['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCc1nncc(=O)n1-2', ['3', '16']]] |
Cc1cccc(OC[C@H](O)CNC(=O)c2n[nH]c(=O)c3ccccc23)c1 | {
"ESOL (logS)": -6.8257122,
"LogP": 1.4012199999999995,
"Molecular Weight": 353.3780000000001,
"QED": 0.6213510781455925
} | C19H19N3O4 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12', ['6', '14']]] |
NC(=O)CN(c1ccccc1)C1SC(=O)N(Cc2ccccc2)C1=O | {
"ESOL (logS)": -7.4735978,
"LogP": 2.2,
"Molecular Weight": 355.41900000000004,
"QED": 0.8587324013616037
} | C18H17N3O3S | ['[4*]CC(N)=O', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[10*]N1C(=O)SC([13*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[10*]N1C(=O)SC([13*])C1=O', ['5', '13']], ['[8*]C[8*]', '[10*]N1C(=O)SC([13*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CNC(=O)C(N(C)C(=O)CC(C)(C)C)C(C)(C)C | {
"ESOL (logS)": -4.737888999999999,
"LogP": 2.0416999999999996,
"Molecular Weight": 256.38999999999993,
"QED": 0.8398076008583573
} | C14H28N2O2 | ['[5*]NC', '[1*]C(=O)C([4*])C(C)(C)C', '[5*]N([5*])C', '[1*]C(=O)CC(C)(C)C'] | [['[1*]C(=O)C([4*])C(C)(C)C', '[5*]NC', ['1', '5']], ['[1*]C(=O)CC(C)(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])C(C)(C)C', '[5*]N([5*])C', ['4', '5']]] |
O=C(O)c1ccnc(-c2cc(NCc3ccc(Br)cc3)ccc2O)c1 | {
"ESOL (logS)": -8.4053228,
"LogP": 4.527000000000003,
"Molecular Weight": 399.244,
"QED": 0.5496117993591774
} | C19H15BrN2O3 | ['[6*]C(=O)O', '[14*]c1cc([16*])ccn1', '[16*]c1ccc(O)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']], ['[14*]c1cc([16*])ccn1', '[16*]c1ccc(O)c([16*])c1', ['14', '16']]] |
Clc1cccc2nc(NCc3ccccn3)sc12 | {
"ESOL (logS)": -5.9325208,
"LogP": 3.956800000000001,
"Molecular Weight": 275.764,
"QED": 0.7862269665558584
} | C13H10ClN3S | ['[14*]c1nc2cccc(Cl)c2s1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cccc(Cl)c2s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCCN(CCC)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -8.836564600000003,
"LogP": 4.344500000000004,
"Molecular Weight": 325.4080000000001,
"QED": 0.7926132282906891
} | C20H23NO3 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc2c(c1)OCO2', ['16', '16']]] |
CC(=O)N1CCC(C(=O)N(C)Cc2cccc(C(F)(F)F)c2)CC1 | {
"ESOL (logS)": -5.891687200000002,
"LogP": 2.9223000000000017,
"Molecular Weight": 342.36100000000005,
"QED": 0.847406612032293
} | C17H21F3N2O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1n[nH]cc1C(=O)N1CCC(n2cc(-c3ccccn3)nn2)CC1 | {
"ESOL (logS)": -4.8546190000000005,
"LogP": 1.84892,
"Molecular Weight": 337.38700000000006,
"QED": 0.7871713381035585
} | C17H19N7O | ['[16*]c1c[nH]nc1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[9*]n1cc([14*])nn1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]nc1C', ['6', '16']], ['[9*]n1cc([14*])nn1', '[5*]N1CCC([15*])CC1', ['9', '15']], ['[9*]n1cc([14*])nn1', '[14*]c1ccccn1', ['14', '14']]] |
O=C1COc2ccc(Cl)cc2CN1Cc1cc(F)cc(F)c1 | {
"ESOL (logS)": -5.424923200000001,
"LogP": 3.5394000000000023,
"Molecular Weight": 323.726,
"QED": 0.8457532470208188
} | C16H12ClF2NO2 | ['[10*]N1Cc2cc(Cl)ccc2OCC1=O', '[8*]C[8*]', '[16*]c1cc(F)cc(F)c1'] | [['[8*]C[8*]', '[10*]N1Cc2cc(Cl)ccc2OCC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']]] |
CCC(=O)Nc1cccc(C(=O)NCC2CCC2)c1 | {
"ESOL (logS)": -6.5060394,
"LogP": 2.5650000000000004,
"Molecular Weight": 260.33699999999993,
"QED": 0.8544767282963496
} | C15H20N2O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC1'] | [['[1*]C(=O)CC', '[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', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']]] |
COc1ccc(N2CCN(C(C)=O)CC2)cc1 | {
"ESOL (logS)": -3.4337847999999997,
"LogP": 1.3636999999999997,
"Molecular Weight": 234.29899999999998,
"QED": 0.7743783652507037
} | C13H18N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
COC(=O)c1ccc(CO/N=C/c2ccccc2OC)cc1 | {
"ESOL (logS)": -7.716296200000001,
"LogP": 3.0325000000000015,
"Molecular Weight": 299.3260000000001,
"QED": 0.46718968606481065
} | C17H17NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O/N=C/c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O/N=C/c1ccccc1[16*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[3*]O/N=C/c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN(C)C(=O)C(=O)c1ccc2c(c1)C=C(C(=O)N1CCC(Cc3ccc(F)cc3)CC1)C(C(F)(F)F)O2 | {
"ESOL (logS)": -9.190041400000004,
"LogP": 4.284600000000004,
"Molecular Weight": 518.5070000000002,
"QED": 0.3367624557836223
} | C27H26F4N2O4 | ['[5*]N(C)C', '[1*]C(=O)C([6*])=O', '[1*]C(=O)C1=Cc2cc([16*])ccc2OC1[13*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C1=Cc2cc([16*])ccc2OC1[13*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C([6*])=O', '[1*]C(=O)C1=Cc2cc([16*])ccc2OC1[13*]', ['6', '16']], ['[8*]C(F)(F)F', '[1*]C(=O)C1=Cc2cc([16*])ccc2OC1[13*]', ['8', '13']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '1... |
O=C(N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCCN1CCNC1=O)c1ccccc1 | {
"ESOL (logS)": -9.9374192,
"LogP": 0.6405999999999998,
"Molecular Weight": 476.4260000000003,
"QED": 0.3150162022014817
} | C21H25N4O7P | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OP(=O)(O)O', '[5*]N[5*]', '[4*]CC[8*]', '[10*]N1CCNC1=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O)O', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]CC[8*]',... |
Cc1ccc(-c2ncco2)cc1NC(=O)NC[C@H](C)CCO | {
"ESOL (logS)": -7.456557000000001,
"LogP": 2.7900200000000015,
"Molecular Weight": 303.3620000000001,
"QED": 0.7654670199157902
} | C16H21N3O3 | ['[16*]c1ccc(C)c([16*])c1', '[14*]c1ncco1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[C@H](C)CCO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@H](C)CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[14*]c1ncco1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
O=[N+]([O-])c1cccc(CON=Cc2ccccc2O)c1 | {
"ESOL (logS)": -6.628205000000001,
"LogP": 2.8511000000000015,
"Molecular Weight": 272.26,
"QED": 0.5149088411637454
} | C14H12N2O4 | ['[16*]c1cccc([N+](=O)[O-])c1', '[4*]C[8*]', '[3*]ON=Cc1ccccc1O'] | [['[3*]ON=Cc1ccccc1O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1cccc([N+](=O)[O-])c1', ['8', '16']]] |
Cc1cn([C@H]2C[C@H](OP(O)(=S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)[C@@H](COP(O)(=S)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(O)(=S)O[C@@H]3[C@@H](COP(O)(=S)O[C@@H]4[C@@H](COP(O)(=S)O[C@H]5... | {
"ESOL (logS)": -112.31993119999986,
"LogP": -13.929919999999994,
"Molecular Weight": 6417.383999999978,
"QED": 0.012430724369670004
} | C198H270N60O112P18S18 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', '[3*]OP(O)(=S)O[3*]', '[4*]C[8*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([13*])O1', '[9*]n1cc(C)c(=O)[nH]c1=O', '[3*]OP(O)(=S)O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1O', '[9*]n1cnc2c(=O)[nH]c(N)nc21', '[3*]OP(O)(=S)O[3*]', '[4*]... | [['[1*]C(=O)CCC[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']], ['[3*]OP(O)(=S)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(O)(=S)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(O)(=S)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(O)(... |
O=C(NCc1csc(C2CC2)n1)c1c[nH]nc1-c1ccccc1 | {
"ESOL (logS)": -7.259913800000002,
"LogP": 3.340600000000002,
"Molecular Weight": 324.40900000000005,
"QED": 0.7559561349247456
} | C17H16N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[15*]C1CC1', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccccc1COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O | {
"ESOL (logS)": -9.428401800000003,
"LogP": 4.389300000000004,
"Molecular Weight": 458.89400000000023,
"QED": 0.6346275154689396
} | C24H23ClO7 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[3*]OC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c([16*])cc([16*])c1C2=O', '[3*]OC', '[3*]OC'] | [['[3*]OC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c([16*])cc([16*])c1C2=O', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[3*]OC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c([16*])cc([16*])c1C2=O', ['3', '16']], ['[3*]OC', '[3*]OC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c([16*])cc([16*])c1C2=O', ['3', '16']], ... |
O=c1[nH]nc(CN2CCN(c3ccc(O)cc3)CC2)[nH]1 | {
"ESOL (logS)": -3.318188399999999,
"LogP": 0.12579999999999908,
"Molecular Weight": 275.312,
"QED": 0.7405704212422874
} | C13H17N5O2 | ['[14*]c1n[nH]c(=O)[nH]1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1', ['8', '14']]] |
COc1ccc(C(=O)Nc2ccccc2)cc1OC1CCCC1 | {
"ESOL (logS)": -7.895969200000003,
"LogP": 4.268900000000003,
"Molecular Weight": 311.3810000000002,
"QED": 0.8967839691648154
} | C19H21NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CCOC(=O)C(N)c1ccc2c(c1)CCN2C(C)=O | {
"ESOL (logS)": -4.0861708,
"LogP": 1.1584999999999999,
"Molecular Weight": 262.30899999999997,
"QED": 0.8295553601956884
} | C14H18N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([8*])N', '[5*]N1CCc2cc([16*])ccc21', '[1*]C(C)=O'] | [['[1*]C(=O)C([8*])N', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([8*])N', '[5*]N1CCc2cc([16*])ccc21', ['8', '16']]] |
COc1cccc(C2CCN2C(=O)c2cccc(-n3nnnc3C)c2)c1 | {
"ESOL (logS)": -6.187150400000001,
"LogP": 2.5665200000000006,
"Molecular Weight": 349.39400000000006,
"QED": 0.7237096427476938
} | C19H19N5O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCC1[13*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1nnnc1C'] | [['[1*]C([6*])=O', '[5*]N1CCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1nnnc1C', '[16*]c1cccc([16*])c1', ['9', '16']], ['[5*]N1CCC1[13*]', '[16*]c1cccc([16*])c1', ['13', '16']]] |
Cc1ncn2nc(-c3ccccc3)cc2n1 | {
"ESOL (logS)": -2.9423116,
"LogP": 2.0997199999999996,
"Molecular Weight": 210.24,
"QED": 0.6173742964832469
} | C12H10N4 | ['[14*]c1cc2nc(C)ncn2n1', '[16*]c1ccccc1'] | [['[14*]c1cc2nc(C)ncn2n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cccc(-c2nc(Nc3ccncn3)c3ccccc3n2)n1 | {
"ESOL (logS)": -5.773289000000001,
"LogP": 3.5338200000000013,
"Molecular Weight": 314.3520000000001,
"QED": 0.6231285368950458
} | C18H14N6 | ['[14*]c1cccc(C)n1', '[14*]c1nc([14*])c2ccccc2n1', '[5*]N[5*]', '[14*]c1ccncn1'] | [['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccncn1', ['5', '14']], ['[14*]c1cccc(C)n1', '[14*]c1nc([14*])c2ccccc2n1', ['14', '14']]] |
OC(CCC(c1ccc(F)cn1)N1CCNCC1)c1ccc(F)cc1 | {
"ESOL (logS)": -7.8144728,
"LogP": 2.8199000000000014,
"Molecular Weight": 347.409,
"QED": 0.8436490728077811
} | C19H23F2N3O | ['[4*]C([8*])CCC([8*])O', '[14*]c1ccc(F)cn1', '[5*]N1CCNCC1', '[16*]c1ccc(F)cc1'] | [['[4*]C([8*])CCC([8*])O', '[5*]N1CCNCC1', ['4', '5']], ['[4*]C([8*])CCC([8*])O', '[14*]c1ccc(F)cn1', ['8', '14']], ['[4*]C([8*])CCC([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(CN1CCCC1)Nc1ccc(Cc2ccc(NC(=O)CN3CC[C@H](O)C3)cc2)cc1 | {
"ESOL (logS)": -9.398231200000001,
"LogP": 2.3167999999999997,
"Molecular Weight": 436.55600000000027,
"QED": 0.5914839867858878
} | C25H32N4O3 | ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CC[C@H](O)C1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC[C@H](O)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[16*]c1cc... |
COc1ccc2c(=O)n(-c3ccc(I)cc3F)c(=O)oc2c1 | {
"ESOL (logS)": -5.250086400000001,
"LogP": 2.696200000000001,
"Molecular Weight": 413.1420000000001,
"QED": 0.6067652448233603
} | C15H9FINO4 | ['[3*]OC', '[9*]n1c(=O)oc2cc([16*])ccc2c1=O', '[16*]c1ccc(I)cc1F'] | [['[3*]OC', '[9*]n1c(=O)oc2cc([16*])ccc2c1=O', ['3', '16']], ['[9*]n1c(=O)oc2cc([16*])ccc2c1=O', '[16*]c1ccc(I)cc1F', ['9', '16']]] |
NC(=O)/C=C/c1ccn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2c1 | {
"ESOL (logS)": -8.514692000000004,
"LogP": 4.504700000000003,
"Molecular Weight": 408.5050000000002,
"QED": 0.4766402773773421
} | C26H24N4O | ['[7*]=CC(N)=O', '[7*]=Cc1ccn2c([14*])c([14*])nc2c1', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[15*]C1(N)CCC1'] | [['[7*]=CC(N)=O', '[7*]=Cc1ccn2c([14*])c([14*])nc2c1', ['7', '7']], ['[7*]=Cc1ccn2c([14*])c([14*])nc2c1', '[16*]c1ccccc1', ['14', '16']], ['[7*]=Cc1ccn2c([14*])c([14*])nc2c1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[15*]C1(N)CCC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CCn1c(-c2cc(NC(=O)C3CC3)[nH]n2)cc2ccccc21 | {
"ESOL (logS)": -6.436893600000001,
"LogP": 3.3998000000000017,
"Molecular Weight": 294.358,
"QED": 0.7743419120244137
} | C17H18N4O | ['[8*]CC', '[9*]n1c([14*])cc2ccccc21', '[14*]c1cc([14*])[nH]n1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]CC', '[9*]n1c([14*])cc2ccccc21', ['8', '9']], ['[9*]n1c([14*])cc2ccccc21', '[14*]c1cc([14*])[nH]n1', ['14', '14']]] |
CC(C)CNc1cc(-c2nc3ccccc3nc2-c2ccc(F)cc2)ccn1 | {
"ESOL (logS)": -9.025625400000003,
"LogP": 5.565800000000005,
"Molecular Weight": 372.447,
"QED": 0.49778785618563676
} | C23H21FN4 | ['[4*]CC(C)C', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[14*]c1nc2ccccc2nc1[14*]', '[16*]c1ccc(F)cc1'] | [['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[14*]c1nc2ccccc2nc1[14*]', '[14*]c1cc([16*])ccn1', ['14', '16']], ['[14*]c1nc2ccccc2nc1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CCOCCC(=O)Nc1ccc(C)cc1C(=O)OC | {
"ESOL (logS)": -6.9473494,
"LogP": 2.14672,
"Molecular Weight": 265.309,
"QED": 0.6319692007471921
} | C14H19NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']]] |
CC(=O)c1ccccc1Oc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12 | {
"ESOL (logS)": -9.857299600000003,
"LogP": 5.246900000000005,
"Molecular Weight": 451.57300000000015,
"QED": 0.3733416132102155
} | C23H21N3O3S2 | ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[14*]c1nc([14*])c2c([16*])csc2n1', '[4*]C[8*]', '[5*]N1CCOCC1', '[14*]c1cccs1'] | [['[3*]O[3*]', '[14*]c1nc([14*])c2c([16*])csc2n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])c2c([16*])csc2n1', ['8', '14']], ['[14*]c1cccs1', '[14*]c1nc([14*])c2c([16*])csc... |
CCn1ccnc1CN1CCN(C(C)C(=O)N2CCCC2)CC1 | {
"ESOL (logS)": -5.840453600000002,
"LogP": 1.0315,
"Molecular Weight": 319.4530000000002,
"QED": 0.8131314494769607
} | C17H29N5O | ['[8*]CC', '[9*]n1ccnc1[14*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[5*]N1CCCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[8*]CC', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']]] |
CCCc1cc(C(=O)Nc2cc(S(N)(=O)=O)cc(C)c2C)[nH]n1 | {
"ESOL (logS)": -6.347391600000001,
"LogP": 1.8787400000000003,
"Molecular Weight": 336.41700000000003,
"QED": 0.7721638024274533
} | C15H20N4O3S | ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(S(N)(=O)=O)cc(C)c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(S(N)(=O)=O)cc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
COc1cc(/C=C/[N+](=O)[O-])c(-c2cc3c(cc2/C=C/[N+](=O)[O-])OCO3)c(OC)c1OC | {
"ESOL (logS)": -10.104114800000001,
"LogP": 3.6029000000000027,
"Molecular Weight": 430.36900000000026,
"QED": 0.45480698907988987
} | C20H18N2O9 | ['[3*]OC', '[16*]c1cc(/C=C/[N+](=O)[O-])c([16*])c([16*])c1[16*]', '[16*]c1cc2c(cc1/C=C/[N+](=O)[O-])OCO2', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc(/C=C/[N+](=O)[O-])c([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(/C=C/[N+](=O)[O-])c([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(/C=C/[N+](=O)[O-])c([16*])c([16*])c1[16*]', ['3', '16']], ['[16*]c1cc(/C=C/[N+](=O)[O-])c([16*])c([16*])c1[16*]', '[16*]c1cc2c(cc1/C=C/[N... |
CCNC(=O)CNCc1ccc(OC(C)C)cc1 | {
"ESOL (logS)": -7.312805399999999,
"LogP": 1.6994999999999993,
"Molecular Weight": 250.342,
"QED": 0.774144445604489
} | C14H22N2O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN1C(=O)N(Cc2nc3ccccc3n2CCCCO)c2ccccc2S1(=O)=O | {
"ESOL (logS)": -8.0066044,
"LogP": 2.5695000000000006,
"Molecular Weight": 414.48700000000014,
"QED": 0.6256621128961846
} | C20H22N4O4S | ['[8*]CN1C(=O)N(C)S(=O)(=O)c2ccccc21', '[9*]n1c([14*])nc2ccccc21', '[8*]CCCCO'] | [['[8*]CCCCO', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]CN1C(=O)N(C)S(=O)(=O)c2ccccc21', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
COc1cc2c(cc1OC)C(C)N(C(=O)C(NC(=O)c1ccccc1)C(C)C)CC2 | {
"ESOL (logS)": -8.765769800000001,
"LogP": 3.6041000000000025,
"Molecular Weight": 410.5140000000002,
"QED": 0.7901006068386153
} | C24H30N2O4 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1C', '[3*]OC', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N1CCc2cc([16*])c([16*])cc2C1C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1C', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1C', ['3', '16']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*... |
CCn1cnnc1CNC(=O)c1cc(=O)c2ccccc2o1 | {
"ESOL (logS)": -5.0281444,
"LogP": 1.3343999999999996,
"Molecular Weight": 298.302,
"QED": 0.7845527148385154
} | C15H14N4O3 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1', ['6', '14']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']]] |
C/C=C(\C)C(=O)Nc1ccccc1N1CC[NH+](CC)CC1 | {
"ESOL (logS)": -5.153316,
"LogP": 1.3160999999999996,
"Molecular Weight": 288.4150000000001,
"QED": 0.8199412325489277
} | C17H26N3O+ | ['[7*]=CC', '[1*]C(=O)C(=[7*])C', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CC[NH+]([5*])CC1', '[4*]CC'] | [['[1*]C(=O)C(=[7*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CC[NH+]([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[7*]=CC', '[1*]C(=O)C(=[7*])C', ['7', '7']]] |
CC#CCSc1nnnn1Cc1ccc(OC)cc1 | {
"ESOL (logS)": -6.0075658,
"LogP": 1.8454000000000002,
"Molecular Weight": 274.349,
"QED": 0.6149435729455275
} | C13H14N4OS | ['[4*]CC#CC', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC#CC', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
COC(=O)C1C(=O)C(C(=O)OC)C2CC1c1ccccc12 | {
"ESOL (logS)": -3.6711717999999993,
"LogP": 1.4185999999999999,
"Molecular Weight": 288.299,
"QED": 0.6077968033713811
} | C16H16O5 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1C(=O)C([15*])C2CC1c1ccccc12', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*]C1C(=O)C([15*])C2CC1c1ccccc12', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1C(=O)C([15*])C2CC1c1ccccc12', ['6', '15']]] |
O=C(c1ccccc1F)N1CC[NH+](C2CCN(Cc3ccccc3)CC2)CC1 | {
"ESOL (logS)": -6.1270486,
"LogP": 1.831,
"Molecular Weight": 382.50300000000016,
"QED": 0.8739450837917784
} | C23H29FN3O+ | ['[1*]C([6*])=O', '[16*]c1ccccc1F', '[5*]N1CC[NH+]([5*])CC1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC[NH+]([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CC[NH+]([5*])CC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC[C@@H](C(=O)Nc1ccccc1)N1CCCC1=O | {
"ESOL (logS)": -5.405564999999999,
"LogP": 2.0261,
"Molecular Weight": 246.30999999999995,
"QED": 0.8832930368111687
} | C14H18N2O2 | ['[1*]C(=O)[C@@H]([8*])CC', '[5*]N[5*]', '[16*]c1ccccc1', '[10*]N1CCCC1=O'] | [['[1*]C(=O)[C@@H]([8*])CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)[C@@H]([8*])CC', '[10*]N1CCCC1=O', ['8', '10']]] |
CSC1OC(C(NC(=O)[C@H]2CCC[C@@H](C)N2)C(C)Cl)C(O)C(O)C1O | {
"ESOL (logS)": -5.082820400000001,
"LogP": -0.20029999999999926,
"Molecular Weight": 396.93700000000007,
"QED": 0.40909019334812297
} | C16H29ClN2O5S | ['[11*]SC', '[13*]C1OC([13*])C(O)C(O)C1O', '[4*]C([8*])C(C)Cl', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@H]1CCC[C@@H](C)N1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)Cl', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1CCC[C@@H](C)N1', ['6', '13']], ['[4*]C([8*])C(C)Cl', '[13*]C1OC([13*])C(O)C(O)C1O', ['8', '13']], ['[11*]SC', '[13*]C1OC([13*])C(O)C(O)C1O', ['11', '13']]] |
CCCCCCCCCCOc1cc2c(=O)c(C(=O)NCc3ccc(F)cc3)c[nH]c2cc1OCC | {
"ESOL (logS)": -17.727764600000004,
"LogP": 6.515400000000007,
"Molecular Weight": 496.6230000000002,
"QED": 0.23493874302924272
} | C29H37FN2O4 | ['[4*]CCCCCCCCCC', '[3*]O[3*]', '[16*]c1cc2[nH]cc([16*])c(=O)c2cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2[nH]cc([16*])c(=O)c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2[nH]cc([16*])c(=O)c2cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])... |
CCN(C)c1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1 | {
"ESOL (logS)": -6.368145600000001,
"LogP": 2.762100000000001,
"Molecular Weight": 337.423,
"QED": 0.9327264500501887
} | C20H23N3O2 | ['[4*]CC', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCC(C(N)=O)c2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCC(C(N)=O)c2ccccc21', ['1', '5']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOC(=O)COc1ccc(CC)cc1C(=O)c1ccn2nc(-c3ccc(Cl)cc3)cc2n1 | {
"ESOL (logS)": -11.188860200000004,
"LogP": 4.785000000000005,
"Molecular Weight": 463.92100000000005,
"QED": 0.27591773301078004
} | C25H22ClN3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC', '[6*]C([6*])=O', '[14*]c1ccn2nc([14*])cc2n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1ccn2nc([14*])cc2n1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]CC'... |
CN(C(=O)CC1CCC1)c1cccc2ncccc12 | {
"ESOL (logS)": -5.639178600000001,
"LogP": 3.387800000000002,
"Molecular Weight": 254.33300000000003,
"QED": 0.8408252753340886
} | C16H18N2O | ['[5*]N([5*])C', '[1*]C(=O)C[8*]', '[15*]C1CCC1', '[16*]c1cccc2ncccc12'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1cccc2ncccc12', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CCC1', ['8', '15']]] |
CCCCCOc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(CO)C3)cc1CC2 | {
"ESOL (logS)": -9.748728200000004,
"LogP": 4.435000000000003,
"Molecular Weight": 386.56100000000026,
"QED": 0.6906423877655073
} | C22H30N2O2S | ['[4*]CCCCC', '[3*]O[3*]', '[14*]c1nc2c(s1)-c1ccc([16*])cc1CC2', '[15*][C@H]1CC[C@@]([15*])(N)C1', '[8*]CO'] | [['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2c(s1)-c1ccc([16*])cc1CC2', ['3', '14']], ['[8*]CO', '[15*][C@H]1CC[C@@]([15*])(N)C1', ['8', '15']], ['[15*][C@H]1CC[C@@]([15*])(N)C1', '[14*]c1nc2c(s1)-c1ccc([16*])cc1CC2', ['15', '16']]] |
COc1ccc(CNC(=O)N2CCN(c3nccs3)CC2)cc1C | {
"ESOL (logS)": -6.121936800000001,
"LogP": 2.4919200000000004,
"Molecular Weight": 346.45600000000013,
"QED": 0.9240450292400357
} | C17H22N4O2S | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1nccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nccs1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']]] |
CCc1cc(NC(=O)C(=O)N2CC=C(c3cc(C)cc(C)c3)CC2)n(C)n1 | {
"ESOL (logS)": -5.799939200000002,
"LogP": 2.853740000000001,
"Molecular Weight": 366.46500000000015,
"QED": 0.8496263803910357
} | C21H26N4O2 | ['[8*]CC', '[14*]c1cc([14*])n(C)n1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N1CC=C(c2cc(C)cc(C)c2)CC1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N1CC=C(c2cc(C)cc(C)c2)CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[8*]CC', '[14*]c1cc([14*])n(C)n1', ['8', '14']]] |
O=C(/C=C/c1cccnc1)NCC(=O)OCc1ccccc1 | {
"ESOL (logS)": -7.018493199999999,
"LogP": 1.9544,
"Molecular Weight": 296.32599999999996,
"QED": 0.6533008729670693
} | C17H16N2O3 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccnc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccnc1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(C(=O)NC(C)(C)C(N)=O)c(C)n1C(C)c1ccccc1 | {
"ESOL (logS)": -6.946055800000001,
"LogP": 2.7079400000000007,
"Molecular Weight": 327.428,
"QED": 0.8855566013475918
} | C19H25N3O2 | ['[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C(N)=O', '[8*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]C([8*])C', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[8*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc([C@@H]2C3CCC(C[C@@H]2c2ccc(F)cc2)S3)on1 | {
"ESOL (logS)": -5.937267000000002,
"LogP": 4.657420000000004,
"Molecular Weight": 303.402,
"QED": 0.8069276749995192
} | C17H18FNOS | ['[14*]c1cc(C)no1', '[15*][C@@H]1C2CCC(C[C@@H]1[15*])S2', '[16*]c1ccc(F)cc1'] | [['[14*]c1cc(C)no1', '[15*][C@@H]1C2CCC(C[C@@H]1[15*])S2', ['14', '15']], ['[15*][C@@H]1C2CCC(C[C@@H]1[15*])S2', '[16*]c1ccc(F)cc1', ['15', '16']]] |
CC(=O)N1Cc2ccccc2CC1C(=O)N1CCN(C)CC1 | {
"ESOL (logS)": -2.712912,
"LogP": 0.7338000000000002,
"Molecular Weight": 301.39000000000004,
"QED": 0.7681215890128376
} | C17H23N3O2 | ['[1*]C(C)=O', '[5*]N1Cc2ccccc2CC1[13*]', '[1*]C([6*])=O', '[5*]N1CCN(C)CC1'] | [['[1*]C(C)=O', '[5*]N1Cc2ccccc2CC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', ['6', '13']]] |
Cc1onc(-c2cccc(Cl)c2)c1C(=O)NCCCOC(C)C | {
"ESOL (logS)": -9.202719400000003,
"LogP": 3.848320000000003,
"Molecular Weight": 336.81900000000013,
"QED": 0.7799197196527344
} | C17H21ClN2O3 | ['[14*]c1noc(C)c1[16*]', '[16*]c1cccc(Cl)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CCOc1ccc(CNc2ccc3oc(C)nc3c2)cc1OC | {
"ESOL (logS)": -8.438728400000002,
"LogP": 4.1556200000000025,
"Molecular Weight": 312.369,
"QED": 0.7405423723173044
} | C18H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc2oc(C)nc2c1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2oc(C)nc2c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
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