smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC1CCc2c(sc(=O)n2Cc2nccn2C(F)F)C1 | {
"ESOL (logS)": -5.270880200000001,
"LogP": 2.674500000000001,
"Molecular Weight": 299.34600000000006,
"QED": 0.8739223412177802
} | C13H15F2N3OS | ['[9*]n1c2c(sc1=O)CC(C)CC2', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C(F)F'] | [['[8*]C[8*]', '[9*]n1c2c(sc1=O)CC(C)CC2', ['8', '9']], ['[8*]C(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']]] |
CC(C)Cc1nnc(NC(=O)C(C)NC(=O)c2ccco2)s1 | {
"ESOL (logS)": -7.065376,
"LogP": 2.0866,
"Molecular Weight": 322.39000000000004,
"QED": 0.8484627742406817
} | C14H18N4O3S | ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)Cc3ccccc3)cc2)cc1 | {
"ESOL (logS)": -12.329429200000003,
"LogP": 3.0355000000000008,
"Molecular Weight": 467.5910000000002,
"QED": 0.45266708331941413
} | C25H29N3O4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['... |
O=[N+]([O-])c1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1 | {
"ESOL (logS)": -10.632655800000002,
"LogP": 3.871900000000003,
"Molecular Weight": 509.57400000000024,
"QED": 0.18888621188174423
} | C27H27N9O2 | ['[16*]c1cccc([N+](=O)[O-])c1', '[14*]c1nnc([14*])c2c1cc1ccccn12', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])c2c1cc1ccccn12', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[14*]c1nnc([14*])c2c1cc1ccccn12', '[16*]c1cccc([N+](=O)[O-])c1', ['14', '16']]] |
COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=C([C@H](OC)C(=O)C[C@@H](C)O)C1=O)C2=O | {
"ESOL (logS)": -11.071047400000003,
"LogP": 2.1336000000000026,
"Molecular Weight": 690.7870000000003,
"QED": 0.20261433963089412
} | C35H50N2O12 | ['[4*][C@H](C(=O)C[C@@H](C)O)C1=C2NC(=O)/C(C)=C/C=C\\[C@H]([15*])[C@@H]([15*])/C(C)=C/[C@H](C)[C@@H](O)[C@@H]([15*])C[C@H](C)CC(=C(OC)C1=O)C2=O', '[3*]OC', '[3*]O[3*]', '[1*]C(N)=O', '[3*]OC', '[3*]OC'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*][C@H](C(=O)C[C@@H](C)O)C1=C2NC(=O)/C(C)=C/C=C\\[C@H]([15*])[C@@H]([15*])/C(C)=C/[C@H](C)[C@@H](O)[C@@H]([15*])C[C@H](C)CC(=C(OC)C1=O)C2=O', ['3', '4']], ['[3*]OC', '[4*][C@H](C(=O)C[C@@H](C)O)C1=C2NC(=O)/C(C)=C/C=C\\[C@H]([15*])[C@@H]([15*])/C(C)=C/[C@H](C)[C@@H... |
CCNC(=O)NC1CCC(OC(=O)c2n[nH]c3ccc(C)cc23)CC1 | {
"ESOL (logS)": -6.148177600000001,
"LogP": 2.6584200000000004,
"Molecular Weight": 344.41500000000013,
"QED": 0.7430366465244319
} | C18H24N4O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccc(C)cc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccc(C)cc12', ... |
Cc1cccc(C(=O)N2CCCC2)c1NC(=O)c1cc(F)ccc1F | {
"ESOL (logS)": -6.366795800000002,
"LogP": 3.7615200000000026,
"Molecular Weight": 344.361,
"QED": 0.9215710698886753
} | C19H18F2N2O2 | ['[16*]c1cccc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N1CCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1F', ['6', '16']]] |
COc1ccc(-c2nc(CSc3nc4ccccc4n3C)co2)cc1 | {
"ESOL (logS)": -8.176268200000003,
"LogP": 4.529200000000003,
"Molecular Weight": 351.4310000000001,
"QED": 0.49454649051195676
} | C19H17N3O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1coc([14*])n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nc2ccccc2n1C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc2ccccc2n1C', ['11', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCc1nc(C)c(C(=O)N2CCC3(CCCN(CCOC)C3=O)C2)o1 | {
"ESOL (logS)": -6.4137798,
"LogP": 1.64652,
"Molecular Weight": 349.4310000000001,
"QED": 0.8077794116838032
} | C18H27N3O4 | ['[8*]CC', '[14*]c1nc(C)c([14*])o1', '[1*]C([6*])=O', '[5*]N1CCC2(CCCN([10*])C2=O)C1', '[4*]CC[8*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])o1', ['6', '14']], ['[4*]CC[8*]', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['8', '10']], ['[8*]CC', '[14*]c1nc(C)c([14*])o1', ['8', '14']]] |
Cc1ccc(CC2(NC(=O)C(C)NS(C)(=O)=O)CC2)cc1 | {
"ESOL (logS)": -6.5827304,
"LogP": 1.1240199999999994,
"Molecular Weight": 310.41900000000015,
"QED": 0.8267057983476889
} | C15H22N2O3S | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[15*]C1([15*])CC1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[8*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC(C)Oc1cc(Nc2nc(NC(C)c3ccc(F)cn3)ncc2Cl)n[nH]1 | {
"ESOL (logS)": -9.3667886,
"LogP": 4.091100000000002,
"Molecular Weight": 391.838,
"QED": 0.5571619904911342
} | C17H19ClFN7O | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1cc([14*])[nH]n1', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1ccc(F)cn1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])[nH]n1', ['3', '14']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[4*]C([8*])C',... |
Cc1ccc(C(C)NC(=O)C2CCCN(C(=O)NC(C)C)C2)o1 | {
"ESOL (logS)": -6.097798800000001,
"LogP": 2.595220000000001,
"Molecular Weight": 321.4210000000001,
"QED": 0.8948884233406252
} | C17H27N3O3 | ['[14*]c1ccc(C)o1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C([8*])C', '[14*]c1ccc(C)o1', ['8... |
COCCC(=O)Nc1ccc(OCc2noc(C)n2)cc1 | {
"ESOL (logS)": -7.581275999999999,
"LogP": 1.9320199999999998,
"Molecular Weight": 291.30699999999996,
"QED": 0.838479611618072
} | C14H17N3O4 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc(C)n1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']]] |
CC(C)CCC(=O)N1CCN(CC(=O)NC2CCCCC2)CC1 | {
"ESOL (logS)": -7.2914732,
"LogP": 2.0157,
"Molecular Weight": 323.48100000000017,
"QED": 0.8134453785780393
} | C18H33N3O2 | ['[1*]C(=O)CCC(C)C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CCC(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
CC(C)n1cc(C(=O)c2ccnc(NC(=O)Cc3ccc(F)cc3F)c2)c2cnccc21 | {
"ESOL (logS)": -9.5402032,
"LogP": 4.702600000000003,
"Molecular Weight": 434.4460000000001,
"QED": 0.44637638529839047
} | C24H20F2N4O2 | ['[8*]C(C)C', '[9*]n1cc([16*])c2cnccc21', '[6*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2cnccc21', ['6', '16']], ['[6*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[8*]C(C)C', '[9*]n1cc([16*])c2cnccc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']... |
CCOC1Cc2ccccc2[C@]2(CC[C@H](NCC3CCCCC3)CC2)O1 | {
"ESOL (logS)": -8.598446600000004,
"LogP": 4.929700000000005,
"Molecular Weight": 357.53800000000024,
"QED": 0.8103573207655824
} | C23H35NO2 | ['[4*]CC', '[3*]O[3*]', '[13*]C1Cc2ccccc2[C@]2(CC[C@H]([15*])CC2)O1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[13*]C1Cc2ccccc2[C@]2(CC[C@H]([15*])CC2)O1', ['3', '13']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*]C1Cc2ccccc2[C@]2(CC[C@H]([15*])CC2)O1', ['5', '15']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CCn1cc(C(=O)N(C)C(C)Cc2ccc(Cl)cc2)cn1 | {
"ESOL (logS)": -7.291563800000001,
"LogP": 3.2596000000000016,
"Molecular Weight": 305.809,
"QED": 0.8501548116462152
} | C16H20ClN3O | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C(C)C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C(C)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCCCCC1 | {
"ESOL (logS)": -7.794886000000003,
"LogP": 3.411800000000002,
"Molecular Weight": 403.46000000000026,
"QED": 0.6076049986506716
} | C19H21N3O5S | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([N+](=O)[O-])c1', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([N+](=O)[O-])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CN1CCCC1c1ccc(-c2ccccc2)nc1 | {
"ESOL (logS)": -4.880309800000002,
"LogP": 3.5153000000000025,
"Molecular Weight": 238.334,
"QED": 0.7955281022299465
} | C16H18N2 | ['[13*]C1CCCN1C', '[14*]c1ccc([16*])cn1', '[16*]c1ccccc1'] | [['[13*]C1CCCN1C', '[14*]c1ccc([16*])cn1', ['13', '16']], ['[14*]c1ccc([16*])cn1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CCC2CCCCC2)CC1 | {
"ESOL (logS)": -10.665104600000006,
"LogP": 4.041900000000004,
"Molecular Weight": 465.5980000000005,
"QED": 0.4877431710283108
} | C26H35N5O3 | ['[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[16*]c1ccc2[nH]c3nc(O)nc-3cc2c1', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CCC[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2[nH]c3nc(O)nc-3cc2c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
Nc1cc2ccccc2c(=O)n1Cc1nccs1 | {
"ESOL (logS)": -3.8351265999999997,
"LogP": 2.0885,
"Molecular Weight": 257.318,
"QED": 0.7643230640473921
} | C13H11N3OS | ['[9*]n1c(N)cc2ccccc2c1=O', '[8*]C[8*]', '[14*]c1nccs1'] | [['[8*]C[8*]', '[9*]n1c(N)cc2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
NC(=O)C1CCN(C(=O)c2nc(N3CCCCC3)ncc2Cl)C1 | {
"ESOL (logS)": -4.431079199999999,
"LogP": 1.0676999999999992,
"Molecular Weight": 337.81100000000004,
"QED": 0.890154861776468
} | C15H20ClN5O2 | ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', '[1*]C([6*])=O', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[5*]N1CCCCC1', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc(Cl)c([14*])n1', ['6', '14']], ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', ['6', '15']]] |
CC(C)(C)C1=C(C(=O)[O-])N2C(=O)C[C@H]2S1.[K+] | {
"ESOL (logS)": -0.2623410000000008,
"LogP": -2.696799999999998,
"Molecular Weight": 265.37499999999994,
"QED": 0.3824103331109485
} | C10H12KNO3S | ['CC(C)(C)C1=C(C(=O)[O-])N2C(=O)C[C@H]2S1', '[K+]'] | [] |
O=C(CCNC(=O)c1ccsc1)Nc1cccnc1 | {
"ESOL (logS)": -6.0491356000000005,
"LogP": 1.9017,
"Molecular Weight": 275.333,
"QED": 0.875170535120127
} | C13H13N3O2S | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
Cn1nc(C(F)(F)F)cc1C(=O)NC1CCCCC1 | {
"ESOL (logS)": -4.338580800000001,
"LogP": 2.501400000000001,
"Molecular Weight": 275.27400000000006,
"QED": 0.9010719602264695
} | C12H16F3N3O | ['[14*]c1cc([14*])n(C)n1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])n(C)n1', ['8', '14']]] |
O=C(NCc1ccccc1)[C@]1(C(F)(F)F)C[C@H](CCCO)CCCO1 | {
"ESOL (logS)": -8.1898586,
"LogP": 3.193100000000002,
"Molecular Weight": 359.3880000000002,
"QED": 0.8201235363818752
} | C18H24F3NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[13*]C1([13*])C[C@H]([15*])CCCO1', '[8*]C(F)(F)F', '[8*]CCCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1([13*])C[C@H]([15*])CCCO1', ['6', '13']], ['[8*]C(F)(F)F', '[13*]C1([13*])C[C@H]([15*])CCCO1', ['8', '13']], ['[8*]CCCO', '[13*]C1([13*])C[C@H]([15*])CCCO1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', ... |
CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(N[S+]([O-])c3ccc(-c4ccc(Cl)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1 | {
"ESOL (logS)": -19.460462800000002,
"LogP": 8.237620000000009,
"Molecular Weight": 752.3809999999999,
"QED": 0.11061218444244585
} | C42H46ClN5O4S | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[S+]([O-])c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[S+]([O-])c1ccc([16*])cc1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1... |
NC(=O)NCCCCN(Cc1nccc2c1[nH]c1ccccc12)[C@H]1CCCc2cccnc21 | {
"ESOL (logS)": -10.838611400000003,
"LogP": 4.439200000000004,
"Molecular Weight": 442.56700000000023,
"QED": 0.35130673650275523
} | C26H30N6O | ['[1*]C(N)=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', '[4*]C[8*]', '[14*]c1nccc2c1[nH]c1ccccc12'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', ['4', '5']], ['[4*]C[8*]', '[14*]c1nccc2c1[nH]c1ccccc12', ['8', '14']]] |
C[C@H]1/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C[C@@](C)(O)/C=C\C1 | {
"ESOL (logS)": -4.353151800000002,
"LogP": 3.4440000000000026,
"Molecular Weight": 322.4890000000001,
"QED": 0.6481129268410903
} | C20H34O3 | ['[15*][C@@H]1CC[C@]2(C)/C=C/[C@H](C)C/C=C\\[C@](C)(O)C[C@H](O)[C@@H]12', '[8*]C(C)(C)O'] | [['[8*]C(C)(C)O', '[15*][C@@H]1CC[C@]2(C)/C=C/[C@H](C)C/C=C\\[C@](C)(O)C[C@H](O)[C@@H]12', ['8', '15']]] |
CC[S+]([O-])c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N | {
"ESOL (logS)": -6.507642200000001,
"LogP": 3.7792800000000017,
"Molecular Weight": 397.209,
"QED": 0.7985633500942608
} | C13H9Cl2F3N4OS | ['[9*]n1nc(C#N)c([S+]([O-])CC)c1N', '[16*]c1cc(Cl)c([16*])c(Cl)c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['8', '16']], ['[9*]n1nc(C#N)c([S+]([O-])CC)c1N', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['9', '16']]] |
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1cccc(F)c1 | {
"ESOL (logS)": -5.7052234,
"LogP": 0.5910999999999997,
"Molecular Weight": 342.392,
"QED": 0.8488993028320313
} | C15H19FN2O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*][C@H]1CCS(=O)(=O)C1', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[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']], ['[5*]N[5*]', '[15*][C@H]1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
CC(c1ccc(S(C)(=O)=O)cc1)N(C)CCc1ccncc1 | {
"ESOL (logS)": -7.7043184,
"LogP": 2.720600000000001,
"Molecular Weight": 318.44199999999995,
"QED": 0.8215682942472726
} | C17H22N2O2S | ['[4*]C([8*])C', '[16*]c1ccc(S(C)(=O)=O)cc1', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccncc1'] | [['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COc1c(C(C)C)cc2c(c1O)C[C@]13CCC[C@](C)(C(=O)O1)[C@@H]3CC2 | {
"ESOL (logS)": -5.717983200000003,
"LogP": 4.114900000000003,
"Molecular Weight": 344.4510000000001,
"QED": 0.8202801769386563
} | C21H28O4 | ['[3*]OC', '[16*]c1cc2c(c(O)c1[16*])C[C@]13CCC[C@](C)(C(=O)O1)[C@@H]3CC2', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1cc2c(c(O)c1[16*])C[C@]13CCC[C@](C)(C(=O)O1)[C@@H]3CC2', ['3', '16']], ['[8*]C(C)C', '[16*]c1cc2c(c(O)c1[16*])C[C@]13CCC[C@](C)(C(=O)O1)[C@@H]3CC2', ['8', '16']]] |
CCN(CC)C(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3c4c5c(cc23)CCCN5CCC4)s1 | {
"ESOL (logS)": -9.486623200000007,
"LogP": 5.947200000000007,
"Molecular Weight": 516.7560000000004,
"QED": 0.24763809797469502
} | C30H34N3OS2+ | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[16*]c1c2ccc(=[N+](C)C)cc-2sc2c3c4c(cc12)CCCN4CCC3'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1c2ccc(=[N+](C)C)cc-2sc2c3c4c(cc12)CCCN4CCC3', ['14', '16']]] |
CCOc1c(N2CCC(Cc3ccccc3)CC2)c(=O)c1=O | {
"ESOL (logS)": -6.480546000000001,
"LogP": 2.1404000000000005,
"Molecular Weight": 299.37000000000006,
"QED": 0.7936735840434719
} | C18H21NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1c([16*])c(=O)c1=O', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1c([16*])c(=O)c1=O', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCSc1ccccc1NC(=O)N1CCC(c2nc(C)no2)CC1 | {
"ESOL (logS)": -7.0099848000000025,
"LogP": 3.9015200000000023,
"Molecular Weight": 346.45600000000013,
"QED": 0.8501943600216011
} | C17H22N4O2S | ['[4*]CC', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc(C)no1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
Cl.NCCCNCCCNCC(=O)Nc1c2ccccc2cc2ccccc12 | {
"ESOL (logS)": -11.258896800000002,
"LogP": 3.2714000000000016,
"Molecular Weight": 400.9540000000001,
"QED": 0.31087112747601087
} | C22H29ClN4O | ['Cl', '[4*]CCCN', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c2ccccc2cc2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCN', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2ccccc2cc2ccccc12', ['5', '16']]] |
COc1cc(N2CCC(O)(C3CCOCC3)C(C)C2)ncn1 | {
"ESOL (logS)": -4.4419758,
"LogP": 1.4890999999999999,
"Molecular Weight": 307.394,
"QED": 0.9123390355591658
} | C16H25N3O3 | ['[3*]OC', '[14*]c1cc([14*])ncn1', '[5*]N1CCC(O)(C2CCOCC2)C(C)C1'] | [['[3*]OC', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[5*]N1CCC(O)(C2CCOCC2)C(C)C1', '[14*]c1cc([14*])ncn1', ['5', '14']]] |
CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(O)c(CN(CC)CC)ccc12.Cl | {
"ESOL (logS)": -11.441278800000006,
"LogP": 5.299500000000005,
"Molecular Weight": 462.9990000000003,
"QED": 0.4439230816285764
} | C23H27ClN2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc2c(O)c([16*])ccc2c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC', 'Cl'] | [['[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']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc2c(O)c([16*])ccc2c1[16*]', ['5', '14']... |
O=C(c1cnc2snnc2c1)N1CCCc2ccccc21 | {
"ESOL (logS)": -3.775360000000001,
"LogP": 2.6793000000000013,
"Molecular Weight": 296.355,
"QED": 0.6924847621738719
} | C15H12N4OS | ['[1*]C([6*])=O', '[16*]c1cnc2snnc2c1', '[5*]N1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2snnc2c1', ['6', '16']]] |
Cc1cc(C)c(C(=O)NCC(C)N2CCOCC2C)c(=O)[nH]1 | {
"ESOL (logS)": -4.833209,
"LogP": 0.8307400000000005,
"Molecular Weight": 307.394,
"QED": 0.8639261564473635
} | C16H25N3O3 | ['[16*]c1c(C)cc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[5*]N1CCOCC1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])C', '[5*]N1CCOCC1C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)[nH]c1=O', ['6', '16']]] |
Cc1cc(C)n(CC(C)CNC(=O)c2ccccc2-n2cnnn2)n1 | {
"ESOL (logS)": -6.8275948,
"LogP": 1.5417399999999997,
"Molecular Weight": 339.4030000000001,
"QED": 0.7355392855333831
} | C17H21N7O | ['[9*]n1nc(C)cc1C', '[4*]CC(C)C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CC(C)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[9*]n1cnnn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
Cc1ccc(-n2nnc(C(N)=O)c2-c2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -4.9007104,
"LogP": 2.0703199999999997,
"Molecular Weight": 322.3240000000001,
"QED": 0.7966718615238182
} | C17H14N4O3 | ['[16*]c1ccc(C)cc1', '[9*]n1nnc([14*])c1[14*]', '[6*]C(N)=O', '[16*]c1ccc2c(c1)OCO2'] | [['[6*]C(N)=O', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
O=C(CSc1ccccn1)N1CCN(c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -6.693617200000001,
"LogP": 3.1759000000000013,
"Molecular Weight": 347.8710000000001,
"QED": 0.7958904634874964
} | C17H18ClN3OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccccn1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
CC(=O)O[C@@H]1CC2C[C@H](OC(=O)c3ccc(Cl)cc3)CC1N2C | {
"ESOL (logS)": -5.502446600000001,
"LogP": 2.6636000000000015,
"Molecular Weight": 337.80300000000005,
"QED": 0.7936402743625152
} | C17H20ClNO4 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1CC2C[C@@H]([15*])C(C1)N2C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC2C[C@@H]([15*])C(C1)N2C', ['3', '15']], ['[3*]O[3*]', '[15*][C@H]1CC2C[C@@H]([15*])C(C1)N2C', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@H]4CC[C@@H]5[C@@]6(O)C[C@@H](O)[C@]7(O)[C@H](CN8C[C@H](C)CC[C@H]8[C@]7(C)O)[C@@]6(O)C[C@]53O[C@]24O)cc1OC | {
"ESOL (logS)": -6.643840000000002,
"LogP": 1.3560000000000005,
"Molecular Weight": 673.8000000000003,
"QED": 0.25341969688240346
} | C36H51NO11 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@]2(C[C@]2(O)[C@H]5CN6C[C@H](C)CC[C@H]6[C@](C)(O)[C@]5(O)[C@H](O)C[C@]42O)O[C@]13O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@]2(C[C@]2(O)[C@H]5CN6C[C@H](C)CC[C@H]6[C@](C)(O)[C@]5(O)[C@H](O)C[C@]42O)O[C@]13O', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*... |
Cc1ccccc1C(=O)NN1C(=O)CSC1=S | {
"ESOL (logS)": -3.586427,
"LogP": 1.50012,
"Molecular Weight": 266.347,
"QED": 0.8242111339799486
} | C11H10N2O2S2 | ['[16*]c1ccccc1C', '[6*]C(=O)NN1C(=O)CSC1=S'] | [['[6*]C(=O)NN1C(=O)CSC1=S', '[16*]c1ccccc1C', ['6', '16']]] |
CN(C)C(=O)/C=C/C1=CN2C(=O)c3cc4c(cc3NC(S(=O)(=O)O)[C@@H]2C1)OCO4 | {
"ESOL (logS)": -4.5812972,
"LogP": 0.7974999999999999,
"Molecular Weight": 421.43100000000015,
"QED": 0.5422563356981067
} | C18H19N3O7S | ['[5*]N(C)C', '[1*]C(=O)C=[7*]', '[7*]=CC1=CN2C(=O)c3cc4c(cc3NC(S(=O)(=O)O)[C@@H]2C1)OCO4'] | [['[1*]C(=O)C=[7*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C=[7*]', '[7*]=CC1=CN2C(=O)c3cc4c(cc3NC(S(=O)(=O)O)[C@@H]2C1)OCO4', ['7', '7']]] |
COC(=O)c1cccc2c1CCN2C(=O)OC(C)(C)C | {
"ESOL (logS)": -3.7809880000000007,
"LogP": 2.7708000000000013,
"Molecular Weight": 277.32,
"QED": 0.7406093681743292
} | C15H19NO4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCc2c([16*])cccc21', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCc2c([16*])cccc21', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCc2c([16*])cccc21', ['6', '16']]] |
Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1ccccc1)O2 | {
"ESOL (logS)": -5.2829128,
"LogP": 2.72332,
"Molecular Weight": 296.326,
"QED": 0.9148242148668425
} | C17H16N2O3 | ['[13*]C1Oc2ccc(C)cc2NC1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[13*]C1Oc2ccc(C)cc2NC1=O', ['8', '13']]] |
CCNC(=O)N1CCN(CC(=O)N(Cc2ccccc2)C(C)C)CC1 | {
"ESOL (logS)": -7.279686000000001,
"LogP": 1.7707000000000004,
"Molecular Weight": 346.47500000000014,
"QED": 0.8540655732606188
} | C19H30N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', [... |
COc1ccc(Sc2cccnc2)cc1 | {
"ESOL (logS)": -5.251298600000001,
"LogP": 3.2414000000000014,
"Molecular Weight": 217.29300000000003,
"QED": 0.7875885171568232
} | C12H11NOS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[16*]c1cccnc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[11*]S[11*]', '[16*]c1cccnc1', ['11', '16']]] |
O=C(Cn1cnc2c(c1=O)CCCC2)NC1CCCCC1 | {
"ESOL (logS)": -4.5138798,
"LogP": 1.5709999999999993,
"Molecular Weight": 289.379,
"QED": 0.9183947066015822
} | C16H23N3O2 | ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(c1=O)CCCC2', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(c1=O)CCCC2', ['8', '9']]] |
CCC=CCOC(=O)C(C)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -6.923799400000001,
"LogP": 3.0707000000000013,
"Molecular Weight": 276.33200000000005,
"QED": 0.6121727291299787
} | C16H20O4 | ['[7*]=CCC', '[4*]CC=[7*]', '[3*]O[3*]', '[1*]C(=O)C([8*])C', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C([8*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[7*]=CCC', '[4*]CC=[7*]', ['7', '7']], ['[1*]C(=O)C([8*])C', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
O[C@@H](CN1CC1)[C@H](O)CN1CC1 | {
"ESOL (logS)": -3.1656356000000008,
"LogP": -1.6605999999999985,
"Molecular Weight": 172.22799999999995,
"QED": 0.4872571178862083
} | C8H16N2O2 | ['[4*]C[C@@H](O)[C@@H](O)C[4*]', '[5*]N1CC1', '[5*]N1CC1'] | [['[4*]C[C@@H](O)[C@@H](O)C[4*]', '[5*]N1CC1', ['4', '5']], ['[4*]C[C@@H](O)[C@@H](O)C[4*]', '[5*]N1CC1', ['4', '5']]] |
CCn1cc[n+](C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | {
"ESOL (logS)": -5.314259,
"LogP": 1.70022,
"Molecular Weight": 405.342,
"QED": 0.5654579062003336
} | C9H13F6N3O4S2 | ['[8*]CC', '[9*]n1cc[n+](C)c1C', '[12*]S(=O)(=O)C(F)(F)F', '[5*][N-][5*]', '[12*]S(=O)(=O)C(F)(F)F'] | [['[5*][N-][5*]', '[12*]S(=O)(=O)C(F)(F)F', ['5', '12']], ['[5*][N-][5*]', '[12*]S(=O)(=O)C(F)(F)F', ['5', '12']], ['[8*]CC', '[9*]n1cc[n+](C)c1C', ['8', '9']]] |
NC(=O)c1csc(CN2CCc3ccccc32)c1 | {
"ESOL (logS)": -4.9158562,
"LogP": 2.409700000000001,
"Molecular Weight": 258.34599999999995,
"QED": 0.9186203840396032
} | C14H14N2OS | ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', '[4*]C[8*]', '[5*]N1CCc2ccccc21'] | [['[4*]C[8*]', '[5*]N1CCc2ccccc21', ['4', '5']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])cs1', ['8', '14']]] |
CCCOc1ccc2c(=O)c(-c3cc(C(=O)OC)oc3C)c(C)oc2c1 | {
"ESOL (logS)": -8.028020000000003,
"LogP": 4.2452400000000035,
"Molecular Weight": 356.3740000000001,
"QED": 0.6361511364837411
} | C20H20O6 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc2c(=O)c([16*])c(C)oc2c1', '[14*]c1cc([16*])c(C)o1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(=O)c([16*])c(C)oc2c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '14']], ['[16*]c1ccc2c(=O)c([16*])c(C)oc2c1', '[14*]c1cc([16*])c(C)o1', ['16', '16']]] |
Cc1ccc(-c2nc(CC(=O)Nc3ccc(F)cc3)no2)cc1 | {
"ESOL (logS)": -6.520310800000001,
"LogP": 3.3653200000000014,
"Molecular Weight": 311.31600000000003,
"QED": 0.8019059305097858
} | C17H14FN3O2 | ['[16*]c1ccc(C)cc1', '[14*]c1noc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Nc1ccccc1NC(=O)c1ccc(C(C(=O)Nc2cccc(N3CCOCC3)c2)C(=O)Nc2cccc(N3CCOCC3)c2)cc1 | {
"ESOL (logS)": -12.513208400000003,
"LogP": 4.555300000000004,
"Molecular Weight": 634.7370000000001,
"QED": 0.15544597608495866
} | C36H38N6O5 | ['[16*]c1ccccc1N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C([8*])C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N1CCOCC1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([8*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([8*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*... |
Nc1nc(N)c(/C=N/O)c(OCC2CCCCC2)n1 | {
"ESOL (logS)": -4.672131399999999,
"LogP": 1.4081999999999995,
"Molecular Weight": 265.3169999999999,
"QED": 0.42984300272410536
} | C12H19N5O2 | ['[14*]c1nc(N)nc(N)c1/C=N/O', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(N)nc(N)c1/C=N/O', ['3', '14']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CC(=S)N(NC(=O)CC(=O)NN(C(C)=S)c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -6.869700800000002,
"LogP": 3.146700000000002,
"Molecular Weight": 400.5290000000001,
"QED": 0.4670184390600034
} | C19H20N4O2S2 | ['CC(=S)N(NC(=O)CC(=O)NN(C(C)=S)c1ccccc1)c1ccccc1'] | [] |
C[C@]1(CCC(=O)[O-])CCCCC1=O | {
"ESOL (logS)": -3.4175243999999996,
"LogP": 0.6658999999999999,
"Molecular Weight": 183.22699999999998,
"QED": 0.6456520153693668
} | C10H15O3- | ['[15*][C@@]1(C)CCCCC1=O', '[8*]CCC(=O)[O-]'] | [['[8*]CCC(=O)[O-]', '[15*][C@@]1(C)CCCCC1=O', ['8', '15']]] |
O=C(CSC(c1ccccc1)c1ccccc1)NCCCc1ccccc1 | {
"ESOL (logS)": -11.942995400000004,
"LogP": 5.258200000000005,
"Molecular Weight": 375.5370000000002,
"QED": 0.5170654087372938
} | C24H25NOS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ... |
CCn1cc(S(=O)(=O)NCc2ncoc2C)cn1 | {
"ESOL (logS)": -5.1810364,
"LogP": 0.6779199999999996,
"Molecular Weight": 270.31399999999996,
"QED": 0.862375363138857
} | C10H14N4O3S | ['[8*]CC', '[9*]n1cc(S([12*])(=O)=O)cn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncoc1C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc(S([12*])(=O)=O)cn1', ['5', '12']], ['[8*]CC', '[9*]n1cc(S([12*])(=O)=O)cn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1ncoc1C', ['8', '14']]] |
Cc1cc(C)n(CCCNC(=O)Cn2cnc3sccc3c2=O)n1 | {
"ESOL (logS)": -6.824692799999999,
"LogP": 1.4778399999999996,
"Molecular Weight": 345.4280000000001,
"QED": 0.686188218197714
} | C16H19N5O2S | ['[9*]n1nc(C)cc1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2sccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2sccc2c1=O', ['8', '9']]] |
CCOC(=O)C1=C(C)NC(=S)NC1/C=C\c1ccccc1 | {
"ESOL (logS)": -5.846289800000001,
"LogP": 2.3832000000000004,
"Molecular Weight": 302.39900000000006,
"QED": 0.6604926198021132
} | C16H18N2O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC(=S)NC1C=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C1=C(C)NC(=S)NC1C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(C)NC(=S)NC1C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CC(=O)N(C)C)CC4)c4ccc(Cl)cc34)cc2)c1C | {
"ESOL (logS)": -13.246904600000006,
"LogP": 4.256320000000004,
"Molecular Weight": 632.1650000000003,
"QED": 0.26192612393476267
} | C33H38ClN7O4 | ['[6*]C(=O)CCC', '[9*]n1ncc([16*])c1C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c2cc(Cl)ccc21', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)CCC', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[1*]C([6*])=O'... |
C[C@@H](NC(=O)[C@H](N)Cc1ccc(Cl)cc1Cl)c1ccccc1.Cl | {
"ESOL (logS)": -8.215320200000004,
"LogP": 4.162400000000003,
"Molecular Weight": 373.71100000000007,
"QED": 0.8264502672824711
} | C17H19Cl3N2O | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C(=O)[C@H](N)C[8*]', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccccc1', 'Cl'] | [['[1*]C(=O)[C@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)[C@H](N)C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
CCc1ccc(CN(C(=O)c2nc(S(C)(=O)=O)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 | {
"ESOL (logS)": -7.957327600000001,
"LogP": 1.9254000000000002,
"Molecular Weight": 471.98800000000017,
"QED": 0.5908952747054235
} | C19H22ClN3O5S2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1nc(S(C)(=O)=O)ncc1Cl', '[15*][C@H]1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@H]1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc(S(C)(=O)=O)ncc1Cl', ['6', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']... |
COc1cc(C(=O)C(C#N)c2nnc(-c3ccccc3)n2C)ccc1C | {
"ESOL (logS)": -7.363814000000002,
"LogP": 3.289200000000002,
"Molecular Weight": 346.3900000000001,
"QED": 0.6622795257685918
} | C20H18N4O2 | ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', '[6*]C(=O)C([8*])C#N', '[14*]c1nnc([14*])n1C', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[6*]C(=O)C([8*])C#N', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[6*]C(=O)C([8*])C#N', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)Nc1c(C2=NCCN2)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12 | {
"ESOL (logS)": -7.734369400000003,
"LogP": 3.4754000000000023,
"Molecular Weight": 408.52700000000016,
"QED": 0.6753496558081563
} | C22H24N4O2S | ['[4*]C(C)C', '[5*]N[5*]', '[16*]c1ccc2c([16*])c(C3=NCCN3)cnc2c1', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])c(C3=NCCN3)cnc2c1', ['5', '16']], ['[16*]c1ccc2c([16*])c(C3=NCCN3)cnc2c1', '[16*]c1ccc(S(C)(=O)=O)cc1', ['16', '16']]] |
COc1cc(SCC2CCC2)ccc1C#N | {
"ESOL (logS)": -6.227903600000001,
"LogP": 3.459080000000002,
"Molecular Weight": 233.33599999999996,
"QED": 0.7465917025076386
} | C13H15NOS | ['[3*]OC', '[16*]c1ccc(C#N)c([16*])c1', '[11*]S[11*]', '[4*]C[8*]', '[15*]C1CCC1'] | [['[3*]OC', '[16*]c1ccc(C#N)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']], ['[11*]S[11*]', '[16*]c1ccc(C#N)c([16*])c1', ['11', '16']]] |
CNC(Cc1ccc2ccccc2c1)C(=O)N[C@H]1CCCC[C@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N | {
"ESOL (logS)": -11.997806000000002,
"LogP": 1.3826000000000023,
"Molecular Weight": 494.6400000000004,
"QED": 0.1301125921420523
} | C27H38N6O3 | ['[5*]NC', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C=O)CCCN=C(N)N'] | [['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]NC', ['4', '5']], ['[4*][C@@H](C=O)CCCN=C(N)N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['6', '1... |
CCNC(=O)N1CCN(C(C)C)CC1c1nc2ccccc2[nH]1 | {
"ESOL (logS)": -5.172095199999999,
"LogP": 2.3594999999999997,
"Molecular Weight": 315.421,
"QED": 0.9137037010073896
} | C17H25N5O | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])C([13*])C1', '[4*]C(C)C', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])C([13*])C1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[5*]N1CCN([5*])C([13*])C1', '[14*]c1nc2ccccc2[nH]1', ['13', '14']]] |
CNC(=O)c1oc(-c2ccccc2)nc1C | {
"ESOL (logS)": -3.6627486000000005,
"LogP": 2.00962,
"Molecular Weight": 216.24,
"QED": 0.8349644103595427
} | C12H12N2O2 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])o1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])o1', ['6', '14']], ['[14*]c1nc(C)c([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cccc(C(C)O)c1OCCN1CCOCC1 | {
"ESOL (logS)": -5.9635602,
"LogP": 1.75932,
"Molecular Weight": 265.35299999999995,
"QED": 0.8806237364087602
} | C15H23NO3 | ['[16*]c1cccc(C)c1[16*]', '[8*]C(C)O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]C(C)O', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
COc1ccc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3ccc(/C=C/C(=O)NO)cc3)c2)cc1 | {
"ESOL (logS)": -9.671357000000002,
"LogP": 3.6365000000000016,
"Molecular Weight": 476.51000000000016,
"QED": 0.18218899195039806
} | C25H20N2O6S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[7*]=Cc1ccc(S(=O)(=O)n2ccc3cc([16*])ccc32)cc1', '[7*]=CC(=O)NO'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[7*]=Cc1ccc(S(=O)(=O)n2ccc3cc([16*])ccc32)cc1', ['6', '16']], ['[7*]=Cc1ccc(S(=O)(=O)n2ccc3cc([16*])ccc32)cc1', '[7*]=CC(=O)NO', ['7', '7']]] |
Cc1cccc(N(Cc2ccc(Br)cc2)S(C)(=O)=O)c1C | {
"ESOL (logS)": -7.491683400000004,
"LogP": 4.032140000000004,
"Molecular Weight": 368.29600000000016,
"QED": 0.8171817789400166
} | C16H18BrNO2S | ['[16*]c1cccc(C)c1C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1', '[12*]S(C)(=O)=O'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CC1CCCN(S(=O)(=O)CCCOc2ccc(F)cc2)C1 | {
"ESOL (logS)": -7.711011000000001,
"LogP": 2.6563000000000008,
"Molecular Weight": 315.41,
"QED": 0.7582909965031985
} | C15H22FNO3S | ['[5*]N1CCCC(C)C1', '[4*]CCCS([12*])(=O)=O', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CCCS([12*])(=O)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[5*]N1CCCC(C)C1', '[4*]CCCS([12*])(=O)=O', ['5', '12']]] |
Cc1ccc2cccc(NC(=O)C34CCC(C3)C(C)(C)C4=O)c2n1 | {
"ESOL (logS)": -5.4975152000000005,
"LogP": 3.8771200000000015,
"Molecular Weight": 322.408,
"QED": 0.8537200294570728
} | C20H22N2O2 | ['[16*]c1cccc2ccc(C)nc12', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CCC(C1)C(C)(C)C2=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2ccc(C)nc12', ['5', '16']], ['[1*]C([6*])=O', '[15*]C12CCC(C1)C(C)(C)C2=O', ['6', '15']]] |
CN(C)C(=O)c1ccc(NCCOc2ccccc2F)cc1Cl | {
"ESOL (logS)": -8.4173568,
"LogP": 3.671800000000002,
"Molecular Weight": 336.794,
"QED": 0.8182691206654932
} | C17H18ClFN2O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']]] |
COc1cccc2c1OCC(c1nc(CN3CCOCC3)no1)C2 | {
"ESOL (logS)": -5.4188394,
"LogP": 1.6291,
"Molecular Weight": 331.3720000000001,
"QED": 0.843080127795857
} | C17H21N3O4 | ['[3*]OC', '[15*]C1COc2c([16*])cccc2C1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[3*]OC', '[15*]C1COc2c([16*])cccc2C1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1COc2c([16*])cccc2C1', ['14', '15']]] |
Cc1ccc(CNC(=O)C2CC(=O)N(CC(F)(F)F)C2)n1C | {
"ESOL (logS)": -5.3604558,
"LogP": 1.36052,
"Molecular Weight": 317.31100000000004,
"QED": 0.911547160337198
} | C14H18F3N3O2 | ['[14*]c1ccc(C)n1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC(F)(F)F', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1ccc(C)n1C', ['8', '14']]] |
C[C@H](Sc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)N1CCc2ccccc21 | {
"ESOL (logS)": -9.135767600000001,
"LogP": 3.6061000000000023,
"Molecular Weight": 480.63300000000015,
"QED": 0.5480084553391138
} | C26H31FN5OS+ | ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[4*][C@@H]([8*])C', '[5*][NH+]1CCCCC1', '[16*]c1ccc(F)cc1', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCc2ccccc21', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*][NH+]1CCCCC1', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*][C@@H]([8*])C', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n... |
COc1ccccc1CC(=O)N(Cc1cccc(F)c1)C1CC1 | {
"ESOL (logS)": -8.338746400000002,
"LogP": 3.5680000000000023,
"Molecular Weight": 313.37200000000007,
"QED": 0.8157768467388689
} | C19H20FNO2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC[C@@H](Oc2ncccn2)C1 | {
"ESOL (logS)": -6.808465400000001,
"LogP": 2.239,
"Molecular Weight": 395.46700000000016,
"QED": 0.7067007598966881
} | C20H25N7O2 | ['[4*][C@@H]([8*])C', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCCC1', '[5*]N1CC[C@@H]([15*])C1', '[3*]O[3*]', '[14*]c1ncccn1'] | [['[3*]O[3*]', '[14*]c1ncccn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[4*][C@@H]([8*])C', '[5*]N1CC[C@@H]([15*])C1', ['4', '5']], ['[4*][C@@H]([8*])C', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', ['8', '14']], ['[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCCC1', ['9', '15']]] |
C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)N=C1SC/C=C/C | {
"ESOL (logS)": -8.161579200000002,
"LogP": 4.374400000000003,
"Molecular Weight": 332.85600000000005,
"QED": 0.5920055799227425
} | C17H17ClN2OS | ['[8*]CC=C', '[7*]=C1N=C(S[11*])N([10*])C1=O', '[7*]=Cc1ccc(Cl)cc1', '[4*]CC=[7*]', '[7*]=CC'] | [['[4*]CC=[7*]', '[7*]=C1N=C(S[11*])N([10*])C1=O', ['4', '11']], ['[7*]=C1N=C(S[11*])N([10*])C1=O', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']], ['[4*]CC=[7*]', '[7*]=CC', ['7', '7']], ['[8*]CC=C', '[7*]=C1N=C(S[11*])N([10*])C1=O', ['8', '10']]] |
O=C(CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1cccc(Cl)c1 | {
"ESOL (logS)": -7.332026599999999,
"LogP": 0.6799999999999992,
"Molecular Weight": 452.8430000000001,
"QED": 0.30110431142444566
} | C21H21ClO9 | ['[6*]C(=O)CC([6*])=O', '[16*]c1ccc([16*])c(O)c1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[6*]C(=O)CC([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[6*]C(=O)CC([6*])=O', '[16*]c1ccc([16*])c(O)c1', ['6', '16']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]... |
COc1ccc(CNS(=O)(=O)c2ccccc2)cc1OC(F)F | {
"ESOL (logS)": -8.567089200000002,
"LogP": 2.775100000000001,
"Molecular Weight": 343.35100000000006,
"QED": 0.8395605994800669
} | C15H15F2NO4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', '[3*]OC(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(C)C(C)=O | {
"ESOL (logS)": -30.325282599999994,
"LogP": -0.2183000000000037,
"Molecular Weight": 1298.518,
"QED": 0.014395840315755058
} | C65H87N17O12 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[... |
COCCn1ccc2ccc(C(=O)NCC(=O)c3ccccc3)cc21 | {
"ESOL (logS)": -8.6028762,
"LogP": 2.900400000000001,
"Molecular Weight": 336.391,
"QED": 0.6750014226776673
} | C20H20N2O3 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1ccc2ccc([16*])cc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ccc2ccc([16*])cc21', ['6', '16']], ['[4*]CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1ccc2ccc([16*])cc21', ['8', '9']]] |
Cc1ccc(CNc2ccc(N3CCCC3=O)cc2)o1 | {
"ESOL (logS)": -6.3080180000000015,
"LogP": 3.326920000000002,
"Molecular Weight": 270.332,
"QED": 0.9265330885815503
} | C16H18N2O2 | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CN(c1ccc([N+](=O)[O-])cc1OCc1ccc([N+](=O)[O-])cc1)S(C)(=O)=O | {
"ESOL (logS)": -8.4834832,
"LogP": 2.4778000000000002,
"Molecular Weight": 381.3660000000001,
"QED": 0.5311417352853798
} | C15H15N3O7S | ['[5*]N([5*])C', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[12*]S(C)(=O)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['3', '16']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']]] |
CC1CCN(C(=O)c2ccccc2SCC(=O)N(C)C)C(C)C1 | {
"ESOL (logS)": -6.6461320000000015,
"LogP": 3.127500000000002,
"Molecular Weight": 334.48500000000007,
"QED": 0.7944532457490338
} | C18H26N2O2S | ['[5*]N1CCC(C)CC1C', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCOCC1)CC31CCN(Cc2nccs2)CC1 | {
"ESOL (logS)": -8.297562000000006,
"LogP": 3.469000000000002,
"Molecular Weight": 510.66000000000054,
"QED": 0.5463769641790865
} | C27H34N4O4S | ['[3*]OC', '[5*]N1CCC2(CC1)CN([5*])[C@@H](CO)c1[nH]c3cc([16*])ccc3c12', '[1*]C([6*])=O', '[15*]C1CCOCC1', '[4*]C[8*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CN([5*])[C@@H](CO)c1[nH]c3cc([16*])ccc3c12', ['1', '5']], ['[3*]OC', '[5*]N1CCC2(CC1)CN([5*])[C@@H](CO)c1[nH]c3cc([16*])ccc3c12', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)CN([5*])[C@@H](CO)c1[nH]c3cc([16*])ccc3c12', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']], ['[4... |
CCC(C)NC(=O)COC(=O)c1cccc(N)c1 | {
"ESOL (logS)": -5.5402366,
"LogP": 1.3402999999999998,
"Molecular Weight": 250.298,
"QED": 0.6100534715917072
} | C13H18N2O3 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(N)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(N)c1', ['6', '16']]] |
CC1CN(c2ccc(C(=O)N[C@H]3CC[C@H](CCN4CCC(c5noc6cc(F)ccc56)CC4)CC3)cc2)CC(C)O1 | {
"ESOL (logS)": -11.914370000000005,
"LogP": 6.138800000000007,
"Molecular Weight": 562.7300000000002,
"QED": 0.3731785064866138
} | C33H43FN4O3 | ['[5*]N1CC(C)OC(C)C1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[14*]c1noc2cc(F)ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N1CC(C)OC(C)C1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ... |
CCCn1cnc(S(=O)(=O)Nc2cccnc2-n2cccn2)c1 | {
"ESOL (logS)": -6.8678098,
"LogP": 1.6745999999999999,
"Molecular Weight": 332.389,
"QED": 0.7407904709899003
} | C14H16N6O2S | ['[8*]CCC', '[9*]n1cnc(S([12*])(=O)=O)c1', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[9*]n1cccn1'] | [['[5*]N[5*]', '[9*]n1cnc(S([12*])(=O)=O)c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[8*]CCC', '[9*]n1cnc(S([12*])(=O)=O)c1', ['8', '9']], ['[9*]n1cccn1', '[14*]c1ncccc1[16*]', ['9', '14']]] |
CNCCCCOc1ccc(OC)cc1C1Sc2ccccc2N1C(C)=O | {
"ESOL (logS)": -10.425935400000004,
"LogP": 4.231000000000003,
"Molecular Weight": 386.5170000000001,
"QED": 0.6882191115792757
} | C21H26N2O3S | ['[5*]NC', '[4*]CCCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N1c2ccccc2SC1[13*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N1c2ccccc2SC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]NC', ['4', '5']], ['[5*]N1c2ccccc2SC1[13*]', '[16*]c1ccc([16*])c([16*])c1', ['13', '1... |
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