smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Oc1cccc(C2NCCc3ccc(Cl)cc32)c1 | {
"ESOL (logS)": -3.993204200000001,
"LogP": 3.2807000000000013,
"Molecular Weight": 259.736,
"QED": 0.8238172685922968
} | C15H14ClNO | ['Oc1cccc(C2NCCc3ccc(Cl)cc32)c1'] | [] |
O=S(=O)(NCC(O)c1ccoc1)c1cccc2ccccc12 | {
"ESOL (logS)": -6.651830200000001,
"LogP": 2.444700000000001,
"Molecular Weight": 317.36600000000004,
"QED": 0.7573172334456811
} | C16H15NO4S | ['[12*]S(=O)(=O)c1cccc2ccccc12', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccoc1'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2ccccc12', ['5', '12']], ['[4*]CC([8*])O', '[16*]c1ccoc1', ['8', '16']]] |
COC(=O)C(C)n1nc2nc(Nc3ccc(C)cc3)cc(C)n2c1=O | {
"ESOL (logS)": -5.5733274,
"LogP": 1.9854399999999996,
"Molecular Weight": 341.3710000000001,
"QED": 0.7299149984760588
} | C17H19N5O3 | ['[3*]OC', '[1*]C(=O)C([8*])C', '[9*]n1nc2nc([14*])cc(C)n2c1=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C([8*])C', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[9*]n1nc2nc([14*])cc(C)n2c1=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[9*]n1nc2nc([14*])cc(C)n2c1=O', ['8', '9']]] |
COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F | {
"ESOL (logS)": -9.128168800000001,
"LogP": 4.274600000000002,
"Molecular Weight": 400.8340000000001,
"QED": 0.6801081794483229
} | C17H15ClF2N2O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[13*]C1CC(c2cccs2)=NN1C(=O)CCl', '[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']], ['[13*]C1CC(c2cccs2)=NN1C(=O)CCl', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']]] |
O=C(c1cscn1)N1CCCC2(CCN(c3ncccn3)C2)C1 | {
"ESOL (logS)": -4.2679138000000005,
"LogP": 2.0658,
"Molecular Weight": 329.42900000000003,
"QED": 0.84386692871188
} | C16H19N5OS | ['[1*]C([6*])=O', '[14*]c1cscn1', '[5*]N1CCCC2(CCN([5*])C2)C1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N1CCCC2(CCN([5*])C2)C1', ['1', '5']], ['[5*]N1CCCC2(CCN([5*])C2)C1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']]] |
COc1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 | {
"ESOL (logS)": -8.576449799999999,
"LogP": 2.8878000000000013,
"Molecular Weight": 333.40899999999993,
"QED": 0.845457100994905
} | C17H19NO4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CCCS(=O)(=O)c1ccccc1'] | [['[1*]C(=O)CCCS(=O)(=O)c1ccccc1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
O=C(Cl)c1ccc2occc(=O)c2c1 | {
"ESOL (logS)": -3.04368,
"LogP": 2.1719999999999997,
"Molecular Weight": 208.6,
"QED": 0.6751401212260418
} | C10H5ClO3 | ['[6*]C(=O)Cl', '[16*]c1ccc2occc(=O)c2c1'] | [['[6*]C(=O)Cl', '[16*]c1ccc2occc(=O)c2c1', ['6', '16']]] |
Cc1ccc(OC(C)C(=O)N(CCO)Cc2ccccc2)cc1 | {
"ESOL (logS)": -8.452616,
"LogP": 2.7834200000000013,
"Molecular Weight": 313.397,
"QED": 0.8549239691640239
} | C19H23NO3 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(C)(C)N(C)C(=O)C[C@@H](NC(C)=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.335291400000001,
"LogP": 3.5543000000000022,
"Molecular Weight": 324.852,
"QED": 0.8695200940771609
} | C17H25ClN2O2 | ['[4*]C(C)(C)CC', '[5*]N([5*])C', '[1*]C(=O)C[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C(C)=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[C@@H]([4*])[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[C@@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[C@@H]([4*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(C)(C)OC(=O)N1CCC(NCC(=O)c2cnccn2)C1 | {
"ESOL (logS)": -5.0301982,
"LogP": 1.2582999999999998,
"Molecular Weight": 306.36600000000004,
"QED": 0.8430445625182208
} | C15H22N4O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])C1', '[5*]N[5*]', '[4*]CC([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[4*]CC([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
O=C1CSC(N/N=C/c2ccc(O)cc2)=N1 | {
"ESOL (logS)": -2.9120746,
"LogP": 0.9451,
"Molecular Weight": 235.26800000000003,
"QED": 0.5908217810926042
} | C10H9N3O2S | ['O=C1CSC(N/N=C/c2ccc(O)cc2)=N1'] | [] |
O=[N+]([O-])c1ccc(NC(CCl)CCl)cc1C(F)(F)F | {
"ESOL (logS)": -7.681153800000001,
"LogP": 3.8717000000000015,
"Molecular Weight": 317.09399999999994,
"QED": 0.5093911621459791
} | C10H9Cl2F3N2O2 | ['[16*]c1ccc([N+](=O)[O-])c([16*])c1', '[5*]N[5*]', '[4*]C(CCl)CCl', '[8*]C(F)(F)F'] | [['[4*]C(CCl)CCl', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([N+](=O)[O-])c([16*])c1', ['8', '16']]] |
Cc1nc(-c2ccccc2)sc1C(=O)NCc1ccccc1Cl | {
"ESOL (logS)": -7.623885800000002,
"LogP": 4.701920000000003,
"Molecular Weight": 342.851,
"QED": 0.7461708097708161
} | C18H15ClN2OS | ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
CCOC(=O)C1C(c2ccccc2)NC(c2ccccc2)C(C(=O)c2ccc(Cl)cc2)S1(=O)=O | {
"ESOL (logS)": -9.629468000000003,
"LogP": 4.323600000000003,
"Molecular Weight": 498.0000000000002,
"QED": 0.40265362388772596
} | C26H24ClNO5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[13*]C1NC([13*])C([13*])S(=O)(=O)C1[13*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[13*]C1NC([13*])C([13*])S(=O)(=O)C1[13*]', ['6', '13']], ['[6*]C([6*])=O', '[13*]C1NC([13*])C([13*])S(=O)(=O)C1[13*]', ['6', '13']], ['[6*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[13*]C1NC([13*])C([13*])S(=O)(=... |
Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C(C)(C)OCCO)cc3)nc12 | {
"ESOL (logS)": -7.421082000000002,
"LogP": 3.281620000000001,
"Molecular Weight": 356.3970000000001,
"QED": 0.735610708392271
} | C20H21FN2O3 | ['[14*]c1nc2c(C)cc(F)cc2c(=O)[nH]1', '[16*]c1ccc([16*])cc1', '[4*]C([8*])(C)C', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]C([8*])(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[4*]C([8*])(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2c(C)cc(F)cc2c(=O)[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOC(=O)c1nn(Cc2ccc(F)c(F)c2)c(N)c1C | {
"ESOL (logS)": -5.6692514,
"LogP": 2.2769200000000005,
"Molecular Weight": 295.28900000000004,
"QED": 0.8784751027141667
} | C14H15F2N3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c(C)c1N', '[8*]C[8*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(C)c1N', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])c(C)c1N', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
COc1cccc(OC)c1Oc1ccccc1C#N | {
"ESOL (logS)": -6.240394000000001,
"LogP": 3.3677800000000016,
"Molecular Weight": 255.273,
"QED": 0.8400609866714578
} | C15H13NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]O[3*]', '[16*]c1ccccc1C#N'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']]] |
Cc1ccc(CNC(=O)NCc2oc3ccccc3c2C)cn1 | {
"ESOL (logS)": -6.557833000000001,
"LogP": 3.444040000000002,
"Molecular Weight": 309.369,
"QED": 0.7754800205948382
} | C18H19N3O2 | ['[16*]c1ccc(C)nc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1oc2ccccc2c1C'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1oc2ccccc2c1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
CC(C)NC(=O)c1cccc(NC(=O)CN2CCOCC2)c1 | {
"ESOL (logS)": -5.7275086,
"LogP": 1.0955,
"Molecular Weight": 305.37800000000004,
"QED": 0.8543183250274198
} | C16H23N3O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
O=C(O)CCSCc1ccc(I)cc1 | {
"ESOL (logS)": -7.228868400000001,
"LogP": 2.999100000000001,
"Molecular Weight": 322.16700000000003,
"QED": 0.668831072585784
} | C10H11IO2S | ['[4*]CCC(=O)O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(I)cc1'] | [['[4*]CCC(=O)O', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(I)cc1', ['8', '16']]] |
Cc1nc2ncc(-c3cccc(N(C)C)c3)cc2[nH]1 | {
"ESOL (logS)": -4.509961800000001,
"LogP": 2.999320000000001,
"Molecular Weight": 252.321,
"QED": 0.7622117661465045
} | C15H16N4 | ['[16*]c1cnc2nc(C)[nH]c2c1', '[16*]c1cccc([16*])c1', '[5*]N(C)C'] | [['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[16*]c1cnc2nc(C)[nH]c2c1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
OC[C@@H]1CN(Cc2ccncc2)C[C@H](n2cnc3c(N4CCOCC4)ncnc32)O1 | {
"ESOL (logS)": -5.648463200000002,
"LogP": 0.44980000000000064,
"Molecular Weight": 411.4660000000003,
"QED": 0.6410377454752427
} | C20H25N7O3 | ['[8*]CO', '[5*]N1C[C@@H]([13*])O[C@@H]([13*])C1', '[4*]C[8*]', '[16*]c1ccncc1', '[9*]n1cnc2c([14*])ncnc21', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1C[C@@H]([13*])O[C@@H]([13*])C1', ['4', '5']], ['[5*]N1CCOCC1', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[8*]CO', '[5*]N1C[C@@H]([13*])O[C@@H]([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[9*]n1cnc2c([14*])ncnc21', '[5*]N1C[C@@H]([13*])O[C@@H]([13*])C1', ['9', '13']]] |
CCN1CCN(c2nc3ccc(N)cc3nc2C#N)CC1 | {
"ESOL (logS)": -3.380691600000001,
"LogP": 1.2255800000000001,
"Molecular Weight": 282.3510000000001,
"QED": 0.8341427305367228
} | C15H18N6 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[14*]c1nc2ccc(N)cc2nc1C#N'] | [['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2ccc(N)cc2nc1C#N', ['5', '14']]] |
CCNC(=O)COc1ccc(Cl)cc1OC(=O)c1cc2cc(CCl)ccc2oc1=O | {
"ESOL (logS)": -9.818857800000004,
"LogP": 3.9193000000000024,
"Molecular Weight": 450.2740000000002,
"QED": 0.2538864902975302
} | C21H17Cl2NO6 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2oc(=O)c([16*])cc2c1', '[8*]CCl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2oc(=O)c([1... |
Cc1cc(C)nc(CC2CCN(C(=O)CO)CC2)n1 | {
"ESOL (logS)": -3.9088233999999993,
"LogP": 0.8668399999999998,
"Molecular Weight": 263.34099999999995,
"QED": 0.8783483156022489
} | C14H21N3O2 | ['[14*]c1nc(C)cc(C)n1', '[8*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)CO'] | [['[1*]C(=O)CO', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[8*]C[8*]', '[14*]c1nc(C)cc(C)n1', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Cc1cc(/C=C/C(=O)N2CCC[C@H]2C(N)=O)c(C)n1-c1ccccc1 | {
"ESOL (logS)": -6.255715800000001,
"LogP": 2.583640000000001,
"Molecular Weight": 337.423,
"QED": 0.8714197575211008
} | C20H23N3O2 | ['[7*]=Cc1cc(C)n([9*])c1C', '[1*]C(=O)C=[7*]', '[5*]N1CCC[C@H]1[13*]', '[6*]C(N)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[7*]=Cc1cc(C)n([9*])c1C', '[1*]C(=O)C=[7*]', ['7', '7']], ['[7*]=Cc1cc(C)n([9*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
CNC(C)C(=O)Nc1cc(-c2c(C)nc3ccccn23)cc(NC(=O)c2ccc(Cl)cn2)n1 | {
"ESOL (logS)": -8.7340064,
"LogP": 3.551820000000001,
"Molecular Weight": 463.9290000000001,
"QED": 0.40272126627512245
} | C23H22ClN7O2 | ['[5*]NC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[14*]c1cc([16*])cc([14*])n1', '[14*]c1c(C)nc2ccccn12', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1'] | [['[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*]NC', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])cc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])cc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)cn1', ['6', '14']], ['[14*]c1c(... |
CC(C)c1nc(CN(CC(N)=O)C(C)C)cs1 | {
"ESOL (logS)": -6.7695853999999995,
"LogP": 1.9622,
"Molecular Weight": 255.387,
"QED": 0.8450600652314922
} | C12H21N3OS | ['[8*]C(C)C', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[4*]C(C)C'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@... | {
"ESOL (logS)": -82.7870603999999,
"LogP": -13.721800000000066,
"Molecular Weight": 3230.6119999999914,
"QED": 0.012451754501967402
} | C145H217N37O45S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]... |
CCCC(=O)NC1CCOc2c(C(O)CC)cc(CC)cc21 | {
"ESOL (logS)": -8.005940600000002,
"LogP": 3.4323000000000023,
"Molecular Weight": 305.41800000000006,
"QED": 0.8462437938770346
} | C18H27NO3 | ['[1*]C(=O)CCC', '[5*]NC1CCOc2c([16*])cc([16*])cc21', '[8*]C(O)CC', '[8*]CC'] | [['[1*]C(=O)CCC', '[5*]NC1CCOc2c([16*])cc([16*])cc21', ['1', '5']], ['[8*]C(O)CC', '[5*]NC1CCOc2c([16*])cc([16*])cc21', ['8', '16']], ['[8*]CC', '[5*]NC1CCOc2c([16*])cc([16*])cc21', ['8', '16']]] |
Cc1ccc2ccccc2c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 | {
"ESOL (logS)": -8.708304200000002,
"LogP": 6.967320000000003,
"Molecular Weight": 396.27300000000014,
"QED": 0.4064528175026904
} | C22H15Cl2NO2 | ['[16*]c1c(C)ccc2ccccc12', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)ccc2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1cc(Cl)ccc1Cl', ['14', '16']]] |
O=C(COc1ccc(F)cc1F)NCc1cccs1 | {
"ESOL (logS)": -6.7469988,
"LogP": 2.7215000000000007,
"Molecular Weight": 283.299,
"QED": 0.915959968130585
} | C13H11F2NO2S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1F', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 | {
"ESOL (logS)": -5.769508600000001,
"LogP": 3.081800000000001,
"Molecular Weight": 338.38300000000004,
"QED": 0.7458610902983831
} | C20H20NO4+ | ['[3*]OC', '[16*]c1cc2c(cc1O)CC[n+]1cc3c([16*])c([16*])ccc3cc1-2', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c(cc1O)CC[n+]1cc3c([16*])c([16*])ccc3cc1-2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1O)CC[n+]1cc3c([16*])c([16*])ccc3cc1-2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1O)CC[n+]1cc3c([16*])c([16*])ccc3cc1-2', ['3', '16']]] |
Cc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12 | {
"ESOL (logS)": -3.579938800000001,
"LogP": 3.6072200000000016,
"Molecular Weight": 247.321,
"QED": 0.4579846152141241
} | C17H15N2+ | ['Cc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12'] | [] |
Cc1cc(C)c(C(=O)N2CCOC3(CCCC3)C2)c(C)c1 | {
"ESOL (logS)": -4.370046400000001,
"LogP": 3.3970600000000024,
"Molecular Weight": 287.40299999999996,
"QED": 0.7920512504742688
} | C18H25NO2 | ['[16*]c1c(C)cc(C)cc1C', '[1*]C([6*])=O', '[5*]N1CCOC2(CCCC2)C1'] | [['[1*]C([6*])=O', '[5*]N1CCOC2(CCCC2)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)cc1C', ['6', '16']]] |
CCOc1ccccc1NS(=O)(=O)c1ccc(C)c(C)c1 | {
"ESOL (logS)": -7.376326000000002,
"LogP": 3.5029400000000024,
"Molecular Weight": 305.39900000000006,
"QED": 0.9194877058059658
} | C16H19NO3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(C)c1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(C)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
C[NH+](CC(=O)N1CCCC[C@@H]1c1nc(C(C)(C)C)cs1)C1CC1 | {
"ESOL (logS)": -5.990373999999999,
"LogP": 2.1712999999999996,
"Molecular Weight": 336.52500000000003,
"QED": 0.9149558357702959
} | C18H30N3OS+ | ['[5*][NH+]([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCCC[C@@H]1[13*]', '[14*]c1csc([14*])n1', '[8*]C(C)(C)C', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC[C@@H]1[13*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]([5*])C', ['4', '5']], ['[5*][NH+]([5*])C', '[15*]C1CC1', ['5', '15']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[5*]N1CCCC[C@@H]1[13*]', '[14*]c1csc([14*])n1', ['13', '14']]] |
Nc1ccc(F)cc1C(=O)Nc1cccc2cccnc12 | {
"ESOL (logS)": -4.7552900000000005,
"LogP": 3.208400000000001,
"Molecular Weight": 281.2900000000001,
"QED": 0.7086484835028672
} | C16H12FN3O | ['[16*]c1cc(F)ccc1N', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1N', ['6', '16']]] |
CNc1snc(C)c1C(=O)OCC(=O)N1CC(C)OC(C)C1 | {
"ESOL (logS)": -5.1119838,
"LogP": 1.2858199999999997,
"Molecular Weight": 327.40600000000006,
"QED": 0.8393729279940204
} | C14H21N3O4S | ['[5*]NC', '[14*]c1snc(C)c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]NC', '[14*]c1snc(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1snc(C)c1[16*]', ['6', '16']]] |
O=C(O)c1ccc(S(=O)(=O)N2Cc3nccnc3C[C@@H]2C(=O)NO)cc1 | {
"ESOL (logS)": -4.357223200000001,
"LogP": -0.20419999999999988,
"Molecular Weight": 378.3660000000001,
"QED": 0.48872221686754863
} | C15H14N4O6S | ['[6*]C(=O)O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1Cc2nccnc2C[C@@H]1[13*]', '[6*]C(=O)NO'] | [['[5*]N1Cc2nccnc2C[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(=O)NO', '[5*]N1Cc2nccnc2C[C@@H]1[13*]', ['6', '13']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1coc2ccccc12 | {
"ESOL (logS)": -4.982350500000002,
"LogP": 4.467310000000002,
"Molecular Weight": 309.346,
"QED": 0.532154387426689
} | C17H11NO3S | ['[7*]=C1OC(=O)c2c1cc(C)[nH]c2=S', '[7*]=Cc1coc2ccccc12'] | [['[7*]=C1OC(=O)c2c1cc(C)[nH]c2=S', '[7*]=Cc1coc2ccccc12', ['7', '7']]] |
Fc1cccc(C2SCc3nc4ccccc4n32)c1 | {
"ESOL (logS)": -4.558591400000001,
"LogP": 3.9691000000000027,
"Molecular Weight": 270.332,
"QED": 0.6656011887808606
} | C15H11FN2S | ['Fc1cccc(C2SCc3nc4ccccc4n32)c1'] | [] |
CCSc1nnc(CSc2ncccn2)n1C | {
"ESOL (logS)": -6.001696600000001,
"LogP": 2.0094,
"Molecular Weight": 267.38300000000004,
"QED": 0.6099193087275733
} | C10H13N5S2 | ['[4*]CC', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ncccn1'] | [['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
NC1=N[C@](CF)(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)C[C@@H](C(F)(F)F)O1 | {
"ESOL (logS)": -8.652961600000001,
"LogP": 4.1537000000000015,
"Molecular Weight": 487.76300000000015,
"QED": 0.6194495803332303
} | C17H13ClF7N5O2 | ['[13*][C@@H]1CC([13*])([13*])N=C(N)O1', '[8*]CF', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc(Cl)c([14*])n1', '[8*]C(F)F', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc(Cl)c([14*])n1', ['6', '14']], ['[8*]C(F)F', '[9*]n1cc(Cl)c([14*])n1', ['8', '9']], ['[8*]CF', '[13*][C@@H]1CC([13*])([13*])N=C(N)O1', ['8', '13']], ['[8*]C(F)(F)F', '[13*][C@@H]1CC([13*])([13*... |
CO/C=C(/C(=O)OC)c1ccccc1COc1cc2oc(=O)cc(C)c2cc1C(C)=O | {
"ESOL (logS)": -9.724376200000004,
"LogP": 4.043320000000003,
"Molecular Weight": 422.4330000000003,
"QED": 0.18649259583103453
} | C24H22O7 | ['[1*]C(=O)/C(=C/OC)c1ccccc1[16*]', '[3*]OC', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc2oc(=O)cc(C)c2cc1[16*]', '[6*]C(C)=O'] | [['[1*]C(=O)/C(=C/OC)c1ccccc1[16*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2oc(=O)cc(C)c2cc1[16*]', ['3', '16']], ['[6*]C(C)=O', '[16*]c1cc2oc(=O)cc(C)c2cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[1*]C(=O)/C(=C/OC)c1ccccc1[16*]', ['8', '16']]] |
O=C(c1ccc(-n2ccnc2)cc1)N1CCN(c2ccc(O)cc2)CC1 | {
"ESOL (logS)": -5.424506200000001,
"LogP": 2.5403000000000002,
"Molecular Weight": 348.4060000000001,
"QED": 0.790125859010428
} | C20H20N4O2 | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CN(C)c1nc(Cn2cnc3sccc3c2=O)ns1 | {
"ESOL (logS)": -4.2479314,
"LogP": 1.4237999999999997,
"Molecular Weight": 293.377,
"QED": 0.7306192910043192
} | C11H11N5OS2 | ['[5*]N(C)C', '[14*]c1nsc([14*])n1', '[8*]C[8*]', '[9*]n1cnc2sccc2c1=O'] | [['[5*]N(C)C', '[14*]c1nsc([14*])n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1cnc2sccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1nsc([14*])n1', ['8', '14']]] |
CN(C)CCOC(=O)c1ccc2c(c1)c1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c1c(=O)n2C | {
"ESOL (logS)": -9.728350800000001,
"LogP": 3.235800000000001,
"Molecular Weight": 537.0640000000003,
"QED": 0.36197983760175473
} | C28H33ClN6O3 | ['[5*]N(C)C', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c([14*])nc2c3cc([16*])ccc3n(C)c(=O)c21', '[5*]N1CCC[C@@H](N)C1', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N1CCC[C@@H](N)C1', '[9*]n1c([14*])nc2c3cc([16*])ccc3n(C)c(=O)c21', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc2c3cc([16*])ccc3n(C)c(=O)c21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14... |
Oc1ccc(/C=N/C23CC4CC(CC(C4)C2)C3)cc1 | {
"ESOL (logS)": -5.086575200000001,
"LogP": 3.7799000000000023,
"Molecular Weight": 255.36099999999996,
"QED": 0.8013907330420241
} | C17H21NO | ['Oc1ccc(/C=N/C23CC4CC(CC(C4)C2)C3)cc1'] | [] |
COc1ccc(OC)c2c1cc(C(=O)NCc1ccc(F)cc1)n2C | {
"ESOL (logS)": -7.389392000000001,
"LogP": 3.2646000000000015,
"Molecular Weight": 342.37,
"QED": 0.7742278398108725
} | C19H19FN2O3 | ['[3*]OC', '[14*]c1cc2c([16*])ccc([16*])c2n1C', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2c([16*])ccc([16*])c2n1C', ['3', '16']], ['[3*]OC', '[14*]c1cc2c([16*])ccc([16*])c2n1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c([16*])ccc([16*])c2n1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '1... |
Cc1cccn(CC(=O)NCc2cccc(C(=O)NC3CC3)c2)c1=O | {
"ESOL (logS)": -6.8484006,
"LogP": 1.36532,
"Molecular Weight": 339.3950000000001,
"QED": 0.833962179519027
} | C19H21N3O3 | ['[9*]n1cccc(C)c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[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*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cccc(C)c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', [... |
COc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 | {
"ESOL (logS)": -9.7525896,
"LogP": 4.2741000000000025,
"Molecular Weight": 382.24300000000005,
"QED": 0.7498930235107817
} | C18H17Cl2NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C(C[8*])CC(=O)O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)C(C[8*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[1*]C(=O)C(C[8*])CC(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Cc1c(F)cccc1F)Nc1cccc(F)c1F | {
"ESOL (logS)": -5.8412348000000005,
"LogP": 3.424200000000001,
"Molecular Weight": 283.224,
"QED": 0.8591119127174731
} | C14H9F4NO | ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', '[5*]N[5*]', '[16*]c1cccc(F)c1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
COc1ccc(COC(=O)C(N)c2ccccc2)cc1C(C)C | {
"ESOL (logS)": -8.136995400000002,
"LogP": 3.5618000000000025,
"Molecular Weight": 313.3970000000001,
"QED": 0.8283281063154372
} | C19H23NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C([8*])N', '[16*]c1ccccc1', '[8*]C(C)C'] | [['[1*]C(=O)C([8*])N', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[1*]C(=O)C([8*])N', '[16*]c1ccccc1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CSCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](... | {
"ESOL (logS)": -44.97161420000008,
"LogP": -10.891559999999872,
"Molecular Weight": 2123.4350000000004,
"QED": 0.01660996671714533
} | C91H147N31O26S | ['[11*]SC', '[4*]CC[8*]', '[13*][C@@H]1CC(=O)NCCCC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)... | [['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])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@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)... |
Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1 | {
"ESOL (logS)": -6.380664000000001,
"LogP": 3.1042000000000014,
"Molecular Weight": 283.39000000000004,
"QED": 0.8950993043795161
} | C19H22FN | ['[16*]c1cccc(F)c1', '[4*]CC[8*]', '[5*]N[5*]', '[15*][C@H]1C2C3CC4C5C3CC2C5C41'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1C2C3CC4C5C3CC2C5C41', ['5', '15']], ['[4*]CC[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
COc1ccc(OC)c2c1C=C1[C@H]3c4c(OC)ccc(OC)c4C[C@@H]([C@H](C#N)N1[C@H]2C)N3C | {
"ESOL (logS)": -7.596227400000003,
"LogP": 3.9420800000000025,
"Molecular Weight": 447.5350000000002,
"QED": 0.7032280272217112
} | C26H29N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c2c1C=C1[C@H]3c4c([16*])ccc([16*])c4C[C@@H]([C@H](C#N)N1[C@H]2C)N3C', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c2c1C=C1[C@H]3c4c([16*])ccc([16*])c4C[C@@H]([C@H](C#N)N1[C@H]2C)N3C', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c2c1C=C1[C@H]3c4c([16*])ccc([16*])c4C[C@@H]([C@H](C#N)N1[C@H]2C)N3C', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c2c1C=C1[C@H]3c4c([16*])ccc([16*])c4C[C@@H]([C@H](C#N)N1[C@H]2C)... |
COC(=O)CCN(C)C(=O)CCc1ccccc1O | {
"ESOL (logS)": -6.4430847999999985,
"LogP": 1.3462999999999994,
"Molecular Weight": 265.30899999999997,
"QED": 0.7883101317252879
} | C14H19NO4 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1O'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1O', ['8', '16']]] |
NC(=NOC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -8.522220800000003,
"LogP": 3.668000000000003,
"Molecular Weight": 375.3840000000001,
"QED": 0.23247132283379107
} | C21H17N3O4 | ['[3*]ON=C(N)c1cccc([N+](=O)[O-])c1', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]ON=C(N)c1cccc([N+](=O)[O-])c1', ['1', '3']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
COc1ccc2c(c1)nc(-c1ccccc1N)n2C | {
"ESOL (logS)": -4.3440840000000005,
"LogP": 2.8311,
"Molecular Weight": 253.305,
"QED": 0.71439671343785
} | C15H15N3O | ['[3*]OC', '[14*]c1nc2cc([16*])ccc2n1C', '[16*]c1ccccc1N'] | [['[3*]OC', '[14*]c1nc2cc([16*])ccc2n1C', ['3', '16']], ['[14*]c1nc2cc([16*])ccc2n1C', '[16*]c1ccccc1N', ['14', '16']]] |
CCCn1nc(C(=O)Nc2nc3ccccc3[nH]2)c2ccccc2c1=O | {
"ESOL (logS)": -6.340856600000001,
"LogP": 2.935100000000001,
"Molecular Weight": 347.3780000000001,
"QED": 0.5935049164954036
} | C19H17N5O2 | ['[8*]CCC', '[9*]n1nc([14*])c2ccccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2[nH]1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['6', '14']], ['[8*]CCC', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']]] |
COc1ccc(C(=O)N2C[C@H]3CN(c4nc5ccc(OC)cc5s4)C[C@H]3C2)c(OC)c1 | {
"ESOL (logS)": -8.027344400000004,
"LogP": 3.5305000000000026,
"Molecular Weight": 439.5370000000002,
"QED": 0.6061148508232366
} | C23H25N3O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', '[14*]c1nc2ccc([16*])cc2s1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1C[C@H]2CN([5*])C[C@H]2C1', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[1*]C([6... |
CCOC(=O)CCC(C)NC(=O)c1ccc(C)c(F)c1 | {
"ESOL (logS)": -7.395531,
"LogP": 2.595720000000001,
"Molecular Weight": 281.327,
"QED": 0.8153951225587527
} | C15H20FNO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CCC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1'] | [['[1*]C(=O)CCC([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1', ['6', '16']]] |
O=C(Cc1ccccc1C(F)(F)F)Nc1ccc2nc[nH]c(=O)c2c1 | {
"ESOL (logS)": -5.850788199999999,
"LogP": 3.1231,
"Molecular Weight": 347.296,
"QED": 0.7643778169601969
} | C17H12F3N3O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[5*]N[5*]', '[16*]c1ccc2nc[nH]c(=O)c2c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc[nH]c(=O)c2c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1ccccc1NC(=O)Nc1ccc(-c2coc3ncnc(N)c23)cc1 | {
"ESOL (logS)": -6.547596400000001,
"LogP": 4.424420000000002,
"Molecular Weight": 359.38900000000007,
"QED": 0.5017750158635237
} | C20H17N5O2 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1coc2ncnc(N)c12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1coc2ncnc(N)c12', ['16', '16']]] |
Cc1nc(C)c(COC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CN)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)nc1C | {
"ESOL (logS)": -12.143132800000004,
"LogP": 8.117260000000009,
"Molecular Weight": 647.9449999999999,
"QED": 0.25425372510314825
} | C40H61N3O4 | ['[14*]c1nc(C)c(C)nc1C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[3*]O[3*]', '[1*]C(=O)CN'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CN', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)C... |
CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl | {
"ESOL (logS)": -12.382845200000006,
"LogP": 4.277760000000006,
"Molecular Weight": 620.6220000000003,
"QED": 0.369304091407249
} | C31H43Cl2N5O4 | ['[8*]CCC', '[9*]n1c([14*])nc([14*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1C', '[16*]c1ccc2c(c1)OCCO2', 'Cl', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc([14*])c1C', ['6', '14']], ['[8*]CCC', '[9*]n1c([14*])nc([14*])c1C', ['8', '14']], ... |
CCCCCCCCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1.[Br-] | {
"ESOL (logS)": -19.260864400000006,
"LogP": 6.425200000000007,
"Molecular Weight": 580.4820000000001,
"QED": 0.136600025703077
} | C30H41BrCl2N2 | ['[8*]CCCCCCCCCCCCCC', '[8*]C([8*])[n+]1ccn([9*])c1', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1', '[Br-]'] | [['[8*]CCCCCCCCCCCCCC', '[8*]C([8*])[n+]1ccn([9*])c1', ['8', '9']], ['[8*]C([8*])[n+]1ccn([9*])c1', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[8*]C([8*])[n+]1ccn([9*])c1', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CN(NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1 | {
"ESOL (logS)": -6.7042345999999995,
"LogP": 2.4264,
"Molecular Weight": 338.32300000000004,
"QED": 0.32135681134592464
} | C17H14N4O4 | ['[6*]C(=O)C(=O)NN(C)c1ccccc1', '[16*]c1c[nH]c2ccc([N+](=O)[O-])cc12'] | [['[6*]C(=O)C(=O)NN(C)c1ccccc1', '[16*]c1c[nH]c2ccc([N+](=O)[O-])cc12', ['6', '16']]] |
COc1cc(NCCCCN)c2ncccc2c1 | {
"ESOL (logS)": -6.9133672,
"LogP": 2.3942000000000005,
"Molecular Weight": 245.32600000000002,
"QED": 0.7671316776342654
} | C14H19N3O | ['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1', '[5*]N[5*]', '[4*]CCCCN'] | [['[3*]OC', '[16*]c1cc([16*])c2ncccc2c1', ['3', '16']], ['[4*]CCCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])c2ncccc2c1', ['5', '16']]] |
COCCCNC(=O)C1C(=O)N(CCCOC)C(=O)/C1=N\N | {
"ESOL (logS)": -6.894359400000003,
"LogP": -1.5246999999999968,
"Molecular Weight": 314.34200000000004,
"QED": 0.175008300589751
} | C13H22N4O5 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)/C(=N\\N)C([15*])C1=O', '[4*]CCC[8*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)/C(=N\\N)C([15*])C1=O', ['6', '15']], ['[4*]CCC[8*]', '[10*]N1C(=O)/C(=N\\N)C([15*])C1=O', ['8', '10']]] |
CCn1cnnc1CNC(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1 | {
"ESOL (logS)": -6.0945792,
"LogP": 1.2454999999999996,
"Molecular Weight": 349.34100000000007,
"QED": 0.8808995373064712
} | C16H17F2N5O2 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[10*]N1CC([15*])CC1=O', '[16*]c1cc(F)cc(F)c1', ['10', '16']]] |
O=S(=O)(c1c[nH]cn1)N1CCCC1c1cccs1 | {
"ESOL (logS)": -4.745053599999999,
"LogP": 1.997,
"Molecular Weight": 283.37799999999993,
"QED": 0.9365637867487145
} | C11H13N3O2S2 | ['[12*]S(=O)(=O)c1c[nH]cn1', '[5*]N1CCCC1[13*]', '[14*]c1cccs1'] | [['[5*]N1CCCC1[13*]', '[12*]S(=O)(=O)c1c[nH]cn1', ['5', '12']], ['[5*]N1CCCC1[13*]', '[14*]c1cccs1', ['13', '14']]] |
CCOC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 | {
"ESOL (logS)": -5.156867600000001,
"LogP": 1.2758999999999998,
"Molecular Weight": 314.3630000000001,
"QED": 0.9045637663426928
} | C13H18N2O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']]] |
COc1ccc(-c2nc(C#N)c(N(C)C)o2)cc1S(=O)(=O)N1CCCC1 | {
"ESOL (logS)": -6.7175150000000015,
"LogP": 2.07238,
"Molecular Weight": 376.4380000000002,
"QED": 0.7873440926057634
} | C17H20N4O4S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[14*]c1nc(C#N)c([14*])o1', '[5*]N(C)C', '[5*]N1CCCC1'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[5*]N(C)C', '[14*]c1nc(C#N)c([14*])o1', ['5', '14']], ['[14*]c1nc(C#N)c([14*])o1', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['14', '16']]] |
CCCN1C(=O)CCC2CN(C(=O)Cn3ccc(=O)[nH]c3=O)CCC21 | {
"ESOL (logS)": -4.429341600000001,
"LogP": -0.2138999999999991,
"Molecular Weight": 348.4030000000001,
"QED": 0.8140936565440128
} | C17H24N4O4 | ['[8*]CCC', '[5*]N1CCC2C(CCC(=O)N2[10*])C1', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC2C(CCC(=O)N2[10*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O', ['8', '9']], ['[8*]CCC', '[5*]N1CCC2C(CCC(=O)N2[10*])C1', ['8', '10']]] |
O=C(c1cccnc1OCC(F)F)N1CCc2[nH]ncc2C1 | {
"ESOL (logS)": -5.4190586,
"LogP": 1.6470999999999998,
"Molecular Weight": 308.288,
"QED": 0.9320118874938674
} | C14H14F2N4O2 | ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)F', '[5*]N1CCc2[nH]ncc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2[nH]ncc2C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
O=C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 | {
"ESOL (logS)": -3.6773708000000007,
"LogP": 1.2015000000000005,
"Molecular Weight": 311.3590000000001,
"QED": 0.8204164331305501
} | C14H17NO5S | ['[5*]N1CCC(=O)CC1', '[12*]S(=O)(=O)c1ccc2c(c1)OCCCO2'] | [['[5*]N1CCC(=O)CC1', '[12*]S(=O)(=O)c1ccc2c(c1)OCCCO2', ['5', '12']]] |
CC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O | {
"ESOL (logS)": -26.54234049999998,
"LogP": -3.772630000000019,
"Molecular Weight": 1060.1769999999995,
"QED": 0.018250343177403212
} | C47H73N13O15 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]... | [['[1*]C(=O)[C@@H](N)CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', ... |
COc1ccccc1N1CCN(S(=O)(=O)c2c(C)ccc3nsnc23)CC1 | {
"ESOL (logS)": -6.4331140000000016,
"LogP": 2.5192200000000007,
"Molecular Weight": 404.5170000000001,
"QED": 0.6651461883830162
} | C18H20N4O3S2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(C)ccc2nsnc12'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(C)ccc2nsnc12', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CC(C)N(C(=O)Cn1c(=O)[nH]c2ccccc21)c1ccccc1 | {
"ESOL (logS)": -6.199943800000001,
"LogP": 2.7712000000000003,
"Molecular Weight": 309.369,
"QED": 0.8054031351683717
} | C18H19N3O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc21', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc21', ['8', '9']]] |
COc1cc(C(C)NC(=O)Nc2cccnc2)ccc1OCC(C)C | {
"ESOL (logS)": -9.278098400000001,
"LogP": 4.0077000000000025,
"Molecular Weight": 343.4270000000002,
"QED": 0.7966417637122629
} | C19H25N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', [... |
Cc1cccc(CNc2cc(-c3c(C)noc3C)ncn2)c1 | {
"ESOL (logS)": -6.540464400000001,
"LogP": 3.668960000000002,
"Molecular Weight": 294.358,
"QED": 0.7950691657336552
} | C17H18N4O | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[16*]c1c(C)noc1C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[14*]c1cc([14*])ncn1', '[16*]c1c(C)noc1C', ['14', '16']]] |
COP(=O)(CCC(N)C(=O)O)Oc1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -8.1564894,
"LogP": 1.6151,
"Molecular Weight": 318.22200000000004,
"QED": 0.41795413924181807
} | C11H15N2O7P | ['[3*]OP(=O)(CCC(N)C(=O)O)OC', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[3*]OP(=O)(CCC(N)C(=O)O)OC', '[16*]c1cccc([N+](=O)[O-])c1', ['3', '16']]] |
C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1 | {
"ESOL (logS)": -10.688779600000002,
"LogP": 3.4985000000000017,
"Molecular Weight": 524.6330000000003,
"QED": 0.36227958577218405
} | C30H37FN2O5 | ['[15*][C@@H]1C/C=C/CC[C@@H]([15*])C(=O)OC[C@@H](C)NC1=O', '[8*]C[8*]', '[16*]c1ccc(F)cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*][C@@H](C[8*])CO', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])CO', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[15*][C@@H]1C/C=C/CC[C@@H]([15*])C(=O)OC[C@@H](C)NC1=O', ['8', '15']], ['[1*]C(=O)C[8*]', '[15*][C@@H]1C/C=C/CC[C@@H]([15*])C(=O)OC[C@@H](C)NC1=O', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']],... |
Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1 | {
"ESOL (logS)": -10.132903400000002,
"LogP": 3.6812200000000015,
"Molecular Weight": 557.0540000000002,
"QED": 0.31907671203506455
} | C30H29ClN6O3 | ['[16*]c1cccc([16*])c1C', '[8*]C[8*]', '[9*]n1ncc([16*])c(Cl)c1=O', '[5*]N1CCNCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCNCC1', '[9*]n1ncc([16*])c(Cl)c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1ncc([16*])c(Cl)c1=O', ['8', '9']... |
CC(C)C(=O)Nc1c(C(=O)NC(C)(C)C)oc2ccccc12 | {
"ESOL (logS)": -5.844746800000001,
"LogP": 3.5556000000000028,
"Molecular Weight": 302.374,
"QED": 0.9103687994809774
} | C17H22N2O3 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']]] |
Cc1ccc(F)cc1CC(=O)NCc1ccccc1-n1cncn1 | {
"ESOL (logS)": -6.842469400000001,
"LogP": 2.5737200000000007,
"Molecular Weight": 324.35900000000004,
"QED": 0.7845582061271076
} | C18H17FN4O | ['[16*]c1cc(F)ccc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[9*]n1cncn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cc(F)ccc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CCN(CC)c1ccc(/C=N/NC(=O)c2n[nH]c3c2CCC3)c(O)c1 | {
"ESOL (logS)": -7.263656000000001,
"LogP": 2.2141,
"Molecular Weight": 341.4150000000002,
"QED": 0.5545991260663476
} | C18H23N5O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[6*]C(=O)N/N=C/c1ccc([16*])cc1O', '[14*]c1n[nH]c2c1CCC2'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[6*]C(=O)N/N=C/c1ccc([16*])cc1O', ['5', '16']], ['[6*]C(=O)N/N=C/c1ccc([16*])cc1O', '[14*]c1n[nH]c2c1CCC2', ['6', '14']]] |
NC(S)=Nc1nccc(-c2cccs2)n1 | {
"ESOL (logS)": -3.700308,
"LogP": 2.0811,
"Molecular Weight": 236.32500000000002,
"QED": 0.47647526651638333
} | C9H8N4S2 | ['[14*]c1ccnc(N=C(N)S)n1', '[14*]c1cccs1'] | [['[14*]c1ccnc(N=C(N)S)n1', '[14*]c1cccs1', ['14', '14']]] |
Cc1ccc(Cl)cc1NC(=O)NCc1nncn1C1CC1 | {
"ESOL (logS)": -6.124575400000001,
"LogP": 2.8965200000000006,
"Molecular Weight": 305.7690000000001,
"QED": 0.912029313816309
} | C14H16ClN5O | ['[16*]c1cc(Cl)ccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cnnc1[14*]', '[15*]C1CC1'] | [['[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*]c1cc(Cl)ccc1C', ['5', '16']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[9*]n1cnnc1[14*]', '[15*]C1CC1', ['9', '15']]] |
Cc1cc(NC(=O)c2cccn(Cc3ccccc3Cl)c2=O)no1 | {
"ESOL (logS)": -6.487567600000001,
"LogP": 3.098720000000001,
"Molecular Weight": 343.7700000000001,
"QED": 0.7892693882215237
} | C17H14ClN3O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cccc([16*])c1=O', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1cccc([16*])c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC(C)c1nnc(COc2c(CO)cc(F)cc2CO)o1 | {
"ESOL (logS)": -6.7833386,
"LogP": 1.8957000000000002,
"Molecular Weight": 296.29800000000006,
"QED": 0.8460178305552005
} | C14H17FN2O4 | ['[8*]C(C)C', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc(F)cc([16*])c1[16*]', '[8*]CO', '[8*]CO'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(F)cc([16*])c1[16*]', ['3', '16']], ['[8*]C(C)C', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]CO', '[16*]c1cc(F)cc([16*])c1[16*]', ['8', '16']], ['[8*]CO', '[16*]c1cc(F)cc([16*])c1[16*]', ['8', '16']]] |
CCOc1cc(=O)n(C)cc1-c1cc(N(Cc2nccs2)S(=O)(=O)Cc2ccccc2)ccc1Oc1ccc(F)cc1F | {
"ESOL (logS)": -15.423156600000006,
"LogP": 6.514600000000006,
"Molecular Weight": 623.7030000000002,
"QED": 0.16659232184087652
} | C31H27F2N3O5S2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc(=O)n(C)cc1[16*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nccs1', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1ccc(F)cc1F'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(=O)n(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N([5*])[... |
Cc1ccc(OCCN2CCN(CC(O)c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -8.517658,
"LogP": 2.7250200000000016,
"Molecular Weight": 340.4670000000001,
"QED": 0.8406885672098537
} | C21H28N2O2 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CC([8*])O', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)sc12 | {
"ESOL (logS)": -10.118856800000001,
"LogP": 3.769000000000002,
"Molecular Weight": 426.5140000000001,
"QED": 0.37524507273578966
} | C18H20F2N4O2S2 | ['[4*][C@@H](CO)CC(C)C', '[5*]N[5*]', '[14*]c1nc([14*])c2sc(=O)[nH]c2n1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc(F)c1F'] | [['[4*][C@@H](CO)CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc([14*])c2sc(=O)[nH]c2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(F)c1F', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])c2sc(=O)[nH]c2n1', ['11', '14']]] |
CN(CC(=O)O)S(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -4.4033354,
"LogP": 0.5307999999999999,
"Molecular Weight": 247.24699999999999,
"QED": 0.8418040106691715
} | C9H10FNO4S | ['[5*]N([5*])C', '[4*]CC(=O)O', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[4*]CC(=O)O', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']]] |
COC(=O)c1oc2ccccc2c1NC(=O)CSc1ccc(C)cc1 | {
"ESOL (logS)": -8.030503600000003,
"LogP": 4.258620000000002,
"Molecular Weight": 355.4150000000001,
"QED": 0.5470121845689202
} | C19H17NO4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(N3C[C@@H](F)[C@H](F)C3)n2)cc1OC(F)F | {
"ESOL (logS)": -7.71321,
"LogP": 1.7392000000000005,
"Molecular Weight": 483.4700000000001,
"QED": 0.6170600498251894
} | C21H25F4N7O2 | ['[16*]c1cnc(N)c([16*])c1', '[14*]c1cc([14*])nc([14*])n1', '[5*]N1CC([15*])C1', '[5*]N1CCOCC1', '[5*]N1C[C@@H](F)[C@H](F)C1', '[3*]OC(F)F'] | [['[3*]OC(F)F', '[16*]c1cnc(N)c([16*])c1', ['3', '16']], ['[5*]N1CC([15*])C1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1C[C@@H](F)[C@H](F)C1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[5*]N1CC([15*])C1', ['5', '15']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1cnc(N)c([16*])c1', ['14', '1... |
Cc1ccc(S(=O)(=O)N/N=C(\c2nc3ccc([N+](=O)[O-])cc3nc2O)C(O)c2ccccc2Cl)cc1 | {
"ESOL (logS)": -9.782885800000003,
"LogP": 3.621620000000002,
"Molecular Weight": 527.9460000000003,
"QED": 0.18582913132458265
} | C23H18ClN5O6S | ['[8*]C(O)/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O', '[16*]c1ccccc1Cl'] | [['[8*]C(O)/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O', '[16*]c1ccccc1Cl', ['8', '16']]] |
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