smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)NCc4ccccc4)C[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]2C)CC=C1C | {
"ESOL (logS)": -17.235523600000004,
"LogP": 6.804500000000008,
"Molecular Weight": 647.8530000000001,
"QED": 0.18562983449323203
} | C39H53NO7 | ['[8*]CC', '[7*]=C(C)[C@H]1CC=C(C)[C@@H]([13*])O1', '[7*]=CC(C)C=[7*]', '[7*]=C[C@H]1C(C)[C@@H]1C=[7*]', '[7*]=C[C@@H]1O[C@H]([13*])C[C@H]([15*])[C@H]1[15*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[7*]=C[C@@H]1O[C@H]([13*])C[C@H]([15*])[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[7*]=C[C@@H]1O[C@H]([13*])C[C@H]([15*])[C@H]1[15*]', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', [... |
Cc1ccc(S(=O)(=O)N2CCCN(c3ncccn3)CC2)cc1C | {
"ESOL (logS)": -5.134524400000001,
"LogP": 1.99444,
"Molecular Weight": 346.45600000000013,
"QED": 0.8502654053446893
} | C17H22N4O2S | ['[12*]S(=O)(=O)c1ccc(C)c(C)c1', '[5*]N1CCCN([5*])CC1', '[14*]c1ncccn1'] | [['[5*]N1CCCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)c(C)c1', ['5', '12']], ['[5*]N1CCCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']]] |
CCNC(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1 | {
"ESOL (logS)": -6.320318000000001,
"LogP": 1.7666999999999993,
"Molecular Weight": 343.4350000000002,
"QED": 0.8969752137791981
} | C17H25N7O | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[9*]n1c([14*])nnc1[14*]', '[8*]C[8*]', '[9*]n1cccn1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[9*]n1c([14*])nnc1[14*]', '[5... |
CN(C)CCCNC(=O)/C(=C/CCCCC(=O)NO)COc1cccc2ccccc12 | {
"ESOL (logS)": -13.64836,
"LogP": 3.2787000000000015,
"Molecular Weight": 427.54500000000013,
"QED": 0.19752327994758814
} | C24H33N3O4 | ['[5*]N(C)C', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C(=[7*])C[4*]', '[7*]=CCCCCC(=O)NO', '[3*]O[3*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C(=[7*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C(=[7*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccccc12', ['3', '16']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(=[7*])C[4*]', '[7*]=CCCCCC(=O)NO', ['7', '7']]] |
O=S(=O)(NCC1(O)CCOCC1)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -5.468752999999999,
"LogP": 1.5251999999999994,
"Molecular Weight": 339.3349999999999,
"QED": 0.8722140757683251
} | C13H16F3NO4S | ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCOCC1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '[15*]C1(O)CCOCC1', ['8', '15']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
O=C(C1CN(c2ncccn2)CCO1)N1CCOCC1 | {
"ESOL (logS)": -2.3601124000000007,
"LogP": -0.4593999999999989,
"Molecular Weight": 278.312,
"QED": 0.7291044603275489
} | C13H18N4O3 | ['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', '[14*]c1ncccn1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N1CCOC([13*])C1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['6', '13']]] |
Cc1nc(O)c(C#N)c2c1CC(c1cccnc1)CC2 | {
"ESOL (logS)": -3.554883200000001,
"LogP": 2.6348000000000003,
"Molecular Weight": 265.31600000000003,
"QED": 0.860120382140796
} | C16H15N3O | ['[15*]C1CCc2c(C#N)c(O)nc(C)c2C1', '[16*]c1cccnc1'] | [['[15*]C1CCc2c(C#N)c(O)nc(C)c2C1', '[16*]c1cccnc1', ['15', '16']]] |
O=C(Nc1ccc(Oc2nccc(C(F)(F)F)n2)cc1)c1ccco1 | {
"ESOL (logS)": -7.1732516,
"LogP": 4.133000000000002,
"Molecular Weight": 349.26800000000003,
"QED": 0.76614927629479
} | C16H10F3N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ccnc([14*])n1', '[8*]C(F)(F)F', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']]] |
COc1cc(CO)ccc1OCCCc1ccco1 | {
"ESOL (logS)": -8.075314,
"LogP": 2.7921000000000014,
"Molecular Weight": 262.30499999999995,
"QED": 0.7794848832441684
} | C15H18O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CO', '[3*]O[3*]', '[4*]CCC[8*]', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]CO', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccc(N(C)C)cc2o1 | {
"ESOL (logS)": -15.165643800000007,
"LogP": 7.431800000000008,
"Molecular Weight": 467.6790000000002,
"QED": 0.23460297953914042
} | C27H37N3O2S | ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', '[8*]C(C)C', '[5*]N[5*]', '[1*]C(=O)CCCCC[4*]', '[11*]S[11*]', '[14*]c1nc2ccc([16*])cc2o1', '[5*]N(C)C'] | [['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[5*]N(C)C', '[14*]c1nc2ccc([16*])cc2o1', ['5', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', ['8'... |
COc1cccc(CN(C(=O)c2oc3ccc(Br)cc3c2C)C2CCS(=O)(=O)C2)c1 | {
"ESOL (logS)": -8.998170800000004,
"LogP": 4.341820000000005,
"Molecular Weight": 492.39100000000025,
"QED": 0.5298180850076696
} | C22H22BrNO5S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1oc2ccc(Br)cc2c1C', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1oc2ccc(Br)cc2c1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COC(=O)NCC(=O)Nc1ccnn1CC(C)C | {
"ESOL (logS)": -5.179765999999999,
"LogP": 0.8335999999999992,
"Molecular Weight": 254.29,
"QED": 0.8147579087258829
} | C11H18N4O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]CC(C)C'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]CC(C)C', '[9*]n1nccc1[14*]', ['8', '9']]] |
C[C@H]1CC2=C(C[C@@H]1[C@@H]1NC(N)=[NH+]c3nc4ccccc4n31)C(C)(C)CCC2 | {
"ESOL (logS)": -4.090156400000002,
"LogP": 2.7177000000000016,
"Molecular Weight": 364.5170000000002,
"QED": 0.6816195305390513
} | C22H30N5+ | ['C[C@H]1CC2=C(C[C@@H]1[C@@H]1NC(N)=[NH+]c3nc4ccccc4n31)C(C)(C)CCC2'] | [] |
O=C(Nc1ccc(F)c(Cl)c1)Nc1ccon1 | {
"ESOL (logS)": -4.534936200000001,
"LogP": 3.1111000000000013,
"Molecular Weight": 255.636,
"QED": 0.8663634950220572
} | C10H7ClFN3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', '[5*]N[5*]', '[14*]c1ccon1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccon1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']]] |
Cc1nc(C)c(CNCCc2cccc(Cl)c2)s1 | {
"ESOL (logS)": -7.376862000000002,
"LogP": 3.7456400000000025,
"Molecular Weight": 280.824,
"QED": 0.8440806596038852
} | C14H17ClN2S | ['[14*]c1sc(C)nc1C', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1sc(C)nc1C', ['8', '14']], ['[4*]CC[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CNC(=O)c1cccc(NC(=O)Nc2c(C)n[nH]c2C)n1 | {
"ESOL (logS)": -4.2173663999999995,
"LogP": 1.4251399999999999,
"Molecular Weight": 288.31100000000004,
"QED": 0.6839751009117231
} | C13H16N6O2 | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c(C)n[nH]c1C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1c(C)n[nH]c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']]] |
O=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccncc1 | {
"ESOL (logS)": -6.443579400000001,
"LogP": 2.912600000000001,
"Molecular Weight": 334.297,
"QED": 0.8749503914468972
} | C17H13F3N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC#CC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC#CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cc(F)ccc1CCNC(=O)C1CC1c1ccco1 | {
"ESOL (logS)": -7.132868400000001,
"LogP": 3.1895200000000017,
"Molecular Weight": 287.334,
"QED": 0.9173472816734265
} | C17H18FNO2 | ['[16*]c1ccc(F)cc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1[15*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1C', ['8', '16']], ['[14*]c1ccco1', '[15*]C1CC1[15*]', ['14', '15']]] |
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | {
"ESOL (logS)": -15.688674000000006,
"LogP": 7.198500000000007,
"Molecular Weight": 705.7450000000002,
"QED": 0.26996375661301614
} | C36H46Cl2N2O6S | ['[8*]C([8*])CS(=O)(=O)C(C)(C)C', '[15*]C1CC1', '[10*]N1C(=O)[C@]([15*])(C)C[C@H]([15*])[C@H]1[13*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*][C@H]1CC[C@@H]([15*])CC1', '[6*]C(=O)O', '[16*]c1cccc(Cl)c1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@@H]([15*])CC1', ['5', '15']], ['[6*]C(=O)O', '[15*][C@H]1CC[C@@H]([15*])CC1', ['6', '15']], ['[8*]C([8*])CS(=O)(=O)C(C)(C)C', '[10*]N1C(=O)[C@]([15*])(C)C[C@H]([15*])[C@H]1[13*]', ['8', '10']], ['[8*]C([8*])CS(=O)(=O)C(C)(C)C', '[15*]C1CC1', [... |
COCCn1c(COc2ccccc2)nc2ccccc21 | {
"ESOL (logS)": -7.821397600000001,
"LogP": 3.261700000000002,
"Molecular Weight": 282.3430000000001,
"QED": 0.6959745058774581
} | C17H18N2O2 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
CC=Cc1ccc(OCC(=O)NC(C)C(C)C)c(OC)c1 | {
"ESOL (logS)": -8.621338200000002,
"LogP": 3.267800000000002,
"Molecular Weight": 291.391,
"QED": 0.8384552150509711
} | C17H25NO3 | ['[7*]=CC', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C(C)C', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[7*]=CC', '[7*]=Cc1ccc([16*])c([16*])c1', ['7', '7']]] |
CC(=O)Nc1ccc(C(=O)Nc2cc(C)on2)cc1 | {
"ESOL (logS)": -4.6534866,
"LogP": 2.19372,
"Molecular Weight": 259.265,
"QED": 0.8844634743631615
} | C13H13N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C(/N=N/c1cccc(Cl)c1)NNc1cccc(Cl)c1 | {
"ESOL (logS)": -6.679461200000001,
"LogP": 4.813800000000001,
"Molecular Weight": 309.15600000000006,
"QED": 0.630659981988404
} | C13H10Cl2N4O | ['O=C(/N=N/c1cccc(Cl)c1)NNc1cccc(Cl)c1'] | [] |
Cc1ccc(=NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)[nH]c1 | {
"ESOL (logS)": -4.946559000000001,
"LogP": 1.7395200000000002,
"Molecular Weight": 331.397,
"QED": 0.9297646048746133
} | C16H17N3O3S | ['[16*]c1ccc(S(=O)(=O)N=c2ccc(C)c[nH]2)cc1', '[10*]N1CCCC1=O'] | [['[10*]N1CCCC1=O', '[16*]c1ccc(S(=O)(=O)N=c2ccc(C)c[nH]2)cc1', ['10', '16']]] |
CN1C(=O)NCc2c(NC(=O)N[C@@H]3CC4(CCC4)Oc4ccc(F)cc43)cccc21 | {
"ESOL (logS)": -6.022236800000002,
"LogP": 4.053100000000002,
"Molecular Weight": 410.44900000000007,
"QED": 0.6984838374239665
} | C22H23FN4O3 | ['[16*]c1cccc2c1CNC(=O)N2C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[C@@H]1CC2(CCC2)Oc2ccc(F)cc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[C@@H]1CC2(CCC2)Oc2ccc(F)cc21', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2c1CNC(=O)N2C', ['5', '16']]] |
O=C(NC[C@H]1CC[C@H](CNS(=O)(=O)c2ccc3ccccc3c2)CC1)C1CCc2ccccc2C1 | {
"ESOL (logS)": -10.785001800000003,
"LogP": 4.845800000000004,
"Molecular Weight": 490.6690000000003,
"QED": 0.49737810607222466
} | C29H34N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1', '[15*]C1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1', ['5', '12']], ['[1*]C([6*])=O', '[15*]C1CCc2ccccc2C1', ['6', '15']], ['[4*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[15*]... |
Cc1oc(S(N)(=O)=O)cc1C(=O)Nc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -5.589556600000001,
"LogP": 2.7945200000000003,
"Molecular Weight": 349.19500000000005,
"QED": 0.8892992768838864
} | C12H10Cl2N2O4S | ['[16*]c1cc(S(N)(=O)=O)oc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)oc1C', ['6', '16']]] |
O=C(/C=C/c1ccc(OCCCCc2cn(CCOCCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)nn2)cc1)c1ccccc1O | {
"ESOL (logS)": -22.801251600000008,
"LogP": 7.1671000000000085,
"Molecular Weight": 715.8030000000003,
"QED": 0.04926310949692523
} | C42H41N3O8 | ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCC[8*]', '[9*]n1cc([14*])nn1', '[4*]CC[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc(=O)c2ccccc2o1', '[16*]c1ccccc1O'] | [['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16... |
Cn1nc(COc2cc(F)cc(F)c2)c2c1CCN(S(=O)(=O)c1ccc(Cl)cc1)C2 | {
"ESOL (logS)": -8.341118600000001,
"LogP": 3.6777000000000024,
"Molecular Weight": 453.89800000000014,
"QED": 0.5908923342316232
} | C20H18ClF2N3O3S | ['[5*]N1CCc2c(c([14*])nn2C)C1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc(F)cc(F)c1', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(F)cc(F)c1', ['3', '16']], ['[5*]N1CCc2c(c([14*])nn2C)C1', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCc2c(c([14*])nn2C)C1', ['8', '14']]] |
CCN(CC)c1ccc(-c2nc(Nc3ccc4oc(=O)ccc4c3)[nH]c(=O)c2C#N)cc1 | {
"ESOL (logS)": -8.859288200000002,
"LogP": 4.004780000000002,
"Molecular Weight": 427.4640000000001,
"QED": 0.44687600661893423
} | C24H21N5O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])cc1', '[14*]c1nc([14*])c(C#N)c(=O)[nH]1', '[5*]N[5*]', '[16*]c1ccc2oc(=O)ccc2c1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c(C#N)c(=O)[nH]1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2oc(=O)ccc2c1', ['5', '16']], ['[14*]c1nc([14*])c(C#N)c(=O)[nH]1', '[16*]c1ccc([16*])c... |
COc1ccc(NC(=O)C2=C(C)Nc3ncnn3C2c2cccn2C)cc1 | {
"ESOL (logS)": -6.0735998,
"LogP": 2.5528000000000004,
"Molecular Weight": 364.4090000000001,
"QED": 0.7430403502034023
} | C19H20N6O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C1=C(C)Nc2ncnn2C1c1cccn1C'] | [['[1*]C(=O)C1=C(C)Nc2ncnn2C1c1cccn1C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
O=C1NC(=O)C(c2ccc(OCc3ccccc3)cc2)O1 | {
"ESOL (logS)": -5.847407600000001,
"LogP": 2.573100000000001,
"Molecular Weight": 283.283,
"QED": 0.9362616671400648
} | C16H13NO4 | ['[13*]C1OC(=O)NC1=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[13*]C1OC(=O)NC1=O', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
N#CCC(=O)N1CCC(Cn2nc(Br)c3c(N)ncnc32)CC1 | {
"ESOL (logS)": -4.710717200000001,
"LogP": 1.32328,
"Molecular Weight": 378.2340000000002,
"QED": 0.8619058829153576
} | C14H16BrN7O | ['[1*]C(=O)CC#N', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[9*]n1nc(Br)c2c(N)ncnc21'] | [['[1*]C(=O)CC#N', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[8*]C[8*]', '[9*]n1nc(Br)c2c(N)ncnc21', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CCOCCn1nc(C)cc1C(=O)N1CC[C@](C)(O)[C@H](C)C1 | {
"ESOL (logS)": -5.9827846000000005,
"LogP": 1.46102,
"Molecular Weight": 309.41,
"QED": 0.8362880005916488
} | C16H27N3O3 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1nc(C)cc1[14*]', '[1*]C([6*])=O', '[5*]N1CC[C@](C)(O)[C@H](C)C1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@](C)(O)[C@H](C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nc(C)cc1[14*]', ['6', '14']], ['[4*]CC[8*]', '[9*]n1nc(C)cc1[14*]', ['8', '9']]] |
CN(C)c1nc(N)nc(CSc2nnc(C(C)(C)C)o2)n1 | {
"ESOL (logS)": -4.9986118,
"LogP": 1.4926,
"Molecular Weight": 309.39900000000006,
"QED": 0.8402147912770285
} | C12H19N7OS | ['[5*]N(C)C', '[14*]c1nc([14*])nc(N)n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[8*]C(C)(C)C'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N(C)C', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
Cc1nn(Cc2ccccc2)c2c1C(c1ccncc1)C(C#N)=C(N)O2 | {
"ESOL (logS)": -5.524408000000001,
"LogP": 2.8529999999999998,
"Molecular Weight": 343.3900000000001,
"QED": 0.7896120881303693
} | C20H17N5O | ['[9*]n1nc(C)c2c1OC(N)=C(C#N)C2c1ccncc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1nc(C)c2c1OC(N)=C(C#N)C2c1ccncc1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCSc1nc(N2CCOCC2)c2nc(/C=C/C(=O)c3ccc(OC)cc3)n(Cc3ccccc3)c2n1 | {
"ESOL (logS)": -13.154269200000005,
"LogP": 5.118000000000005,
"Molecular Weight": 529.6660000000002,
"QED": 0.12121894121695644
} | C29H31N5O3S | ['[4*]CCC', '[11*]S[11*]', '[7*]=Cc1nc2c([14*])nc([14*])nc2n1[9*]', '[5*]N1CCOCC1', '[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCOCC1', '[7*]=Cc1nc2c([14*])nc([14*])nc2n1[9*]', ['5', '14']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1nc2c([14*])nc([14*])nc2n1[9*]', '[6*]C(=O)C=[7*]', ['7', '7']], ['[8*]C[8*]', '[7*]=Cc1nc... |
CC1CN(C(=O)COc2ccc(F)c(Cl)c2)CC(C)O1 | {
"ESOL (logS)": -5.303850000000001,
"LogP": 2.4937000000000005,
"Molecular Weight": 301.74500000000006,
"QED": 0.8608348696768077
} | C14H17ClFNO3 | ['[5*]N1CC(C)OC(C)C1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c(Cl)c1', ['3', '16']]] |
COc1ccc(C)cc1NC(=O)NC(CO)Cc1ccccc1 | {
"ESOL (logS)": -7.5522806,
"LogP": 2.728720000000001,
"Molecular Weight": 314.385,
"QED": 0.767585462421083
} | C18H22N2O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C[8*])CO', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C(C[8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[4*]C(C[8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1cccc(N2C(=O)c3ccccc3S2(=O)=O)c1 | {
"ESOL (logS)": -4.1054454,
"LogP": 1.8223000000000003,
"Molecular Weight": 317.322,
"QED": 0.7893047503517012
} | C15H11NO5S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[10*]N1C(=O)c2ccccc2S1(=O)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[10*]N1C(=O)c2ccccc2S1(=O)=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
CC(C)C(C)NC(=O)Nc1cc(N2CCCS2(=O)=O)ccc1F | {
"ESOL (logS)": -6.194136800000001,
"LogP": 2.531600000000001,
"Molecular Weight": 343.42400000000004,
"QED": 0.881661169422442
} | C15H22FN3O3S | ['[4*]C(C)C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N1CCCS1(=O)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N1CCCS1(=O)=O', '[16*]c1ccc(F)c([16*])c1', ['5', '16']]] |
CNC(=O)C(Cc1ccccc1)c1cccc(N)c1 | {
"ESOL (logS)": -5.5877576,
"LogP": 2.3411,
"Molecular Weight": 254.333,
"QED": 0.8227891002097196
} | C16H18N2O | ['[5*]NC', '[1*]C(=O)C([8*])C[8*]', '[16*]c1ccccc1', '[16*]c1cccc(N)c1'] | [['[1*]C(=O)C([8*])C[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C([8*])C[8*]', '[16*]c1cccc(N)c1', ['8', '16']], ['[1*]C(=O)C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)CCCC/C=C/1C | {
"ESOL (logS)": -13.0929758,
"LogP": 6.628600000000007,
"Molecular Weight": 918.2189999999997,
"QED": 0.14618232110999999
} | C51H83NO13 | ['[3*]OC', '[13*][C@@H]1CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H]([15*])C(=O)[C@H](C)C[C@H](C)CCCC/C=C(\\C)[C@@H]([15*])C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O1', '[8*]C[C@H]([8*])C', '[15*][C@@H]1CC[C@@H](O)[C@H]([15*])C1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[13*][C@@H]1CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H]([15*])C(=O)[C@H](C)C[C@H](C)CCCC/C=C(\\C)[C@@H]([15*])C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O1', ['3', '15']], ['[3*]OC', '[15*][C@@H]1CC[C@@H](O)[C@H]([15*])C1', ['3', '15']], ['[3*]OC', '[13*][C@@H]1CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@... |
Cc1ccc(C(=O)N2CCCC2C(=O)N(C)C)c(C)c1 | {
"ESOL (logS)": -4.146687999999999,
"LogP": 1.9962400000000002,
"Molecular Weight": 274.364,
"QED": 0.8273147320848917
} | C16H22N2O2 | ['[16*]c1ccc(C)cc1C', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', ['6', '16']]] |
O=C(C[C@@H]1CCS(=O)(=O)C1)NCc1cnn(Cc2ccccc2)c1 | {
"ESOL (logS)": -6.90274,
"LogP": 1.3723999999999996,
"Molecular Weight": 347.44000000000005,
"QED": 0.8557229208783645
} | C17H21N3O3S | ['[1*]C(=O)C[8*]', '[15*][C@@H]1CCS(=O)(=O)C1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[15*][C@@H]1CCS(=O)(=O)C1', ['8', '15']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ncc(S(=O)(=O)Nc2[nH]nc(C)c2C)s1 | {
"ESOL (logS)": -4.2897248,
"LogP": 1.59226,
"Molecular Weight": 272.355,
"QED": 0.887844787342508
} | C9H12N4O2S2 | ['[12*]S(=O)(=O)c1cnc(C)s1', '[5*]N[5*]', '[14*]c1[nH]nc(C)c1C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cnc(C)s1', ['5', '12']], ['[5*]N[5*]', '[14*]c1[nH]nc(C)c1C', ['5', '14']]] |
CCOc1ccccc1N1CSc2nnc(-c3ccccc3)n2C1 | {
"ESOL (logS)": -6.941096200000002,
"LogP": 3.871100000000003,
"Molecular Weight": 338.43600000000004,
"QED": 0.7223127588509388
} | C18H18N4OS | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N1CSc2nnc([14*])n2C1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CSc2nnc([14*])n2C1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CSc2nnc([14*])n2C1', '[16*]c1ccccc1', ['14', '16']]] |
CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCCCN3CCCCC3)cc2)cc1 | {
"ESOL (logS)": -16.349338800000005,
"LogP": 6.584600000000007,
"Molecular Weight": 484.6840000000004,
"QED": 0.2025061489961719
} | C32H40N2O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCCC[4*]', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]CCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCCCC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*... |
NC(=O)CCCNC(=O)c1ccn(-c2ccccc2Cl)n1 | {
"ESOL (logS)": -6.744098599999999,
"LogP": 1.520999999999999,
"Molecular Weight": 306.7530000000001,
"QED": 0.7928440147684316
} | C14H15ClN4O2 | ['[4*]CCCC(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ccc([14*])n1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1ccccc1Cl', ['9', '16']]] |
Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)NCc1nc[nH]n1 | {
"ESOL (logS)": -5.6242988,
"LogP": -0.18785999999999942,
"Molecular Weight": 342.363,
"QED": 0.5662434986421819
} | C15H18N8O2 | ['[16*]c1c(C)nc2c([16*])cnn2c1C', '[6*]C(N)=O', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc[nH]n1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1c(C)nc2c([16*])cnn2c1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc[nH]n1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2c([16*])cnn2c1C', ['8', '16']]] |
CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)CS(=O)(=O)F)[C@@H](C)OCc1ccccc1)[C@@H](C)CC | {
"ESOL (logS)": -17.929877600000005,
"LogP": 2.8110000000000053,
"Molecular Weight": 600.7980000000002,
"QED": 0.18880784612968396
} | C29H49FN4O6S | ['[1*]C(=O)[C@@H](N)[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@H]([4*])C', '[5*]N[5*]', '[4*][C@@H](CC(C)C)CS(=O)(=O)F', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H](N)[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])[C@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])[C@@H... |
COc1cccc(CNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)c1OC | {
"ESOL (logS)": -10.835232400000002,
"LogP": 3.2068400000000024,
"Molecular Weight": 458.53600000000023,
"QED": 0.5245208427041281
} | C23H26N2O6S | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)C[8*]', '[14*]c1nc([14*])c(C)o1', '[16*]c1ccc(C)cc1', '[3*]OC'] | [['[1*]C(=O)CS(=O)(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CS(=O)(=O)C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1[16*]', ['8'... |
Cc1cccc(C(=O)N2CCc3cc(CNS(=O)(=O)c4cccs4)ccc32)c1 | {
"ESOL (logS)": -8.122612800000002,
"LogP": 3.7379200000000026,
"Molecular Weight": 412.5360000000001,
"QED": 0.6942538447162679
} | C21H20N2O3S2 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc21', ['8', '16']]] |
COc1ccc(-c2n[nH]cc2CNc2ccc(CCO)cc2)cc1 | {
"ESOL (logS)": -8.599341200000001,
"LogP": 3.2322000000000015,
"Molecular Weight": 323.396,
"QED": 0.6241794190839834
} | C19H21N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1n[nH]cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CCO'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[8*]CCO', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(N/C(S)=N/CCN3CCOCC3)cc2)cc1 | {
"ESOL (logS)": -9.489447400000003,
"LogP": 0.8424000000000005,
"Molecular Weight": 513.6670000000004,
"QED": 0.22103205480075153
} | C20H27N5O5S3 | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[4*]CC/N=C(\\S)N[5*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC/N=C(\\S)N[5*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]CC/N=C(\\S)N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
Cc1cc(C(=O)N[C@@H](C(=O)N2CCOCC2)C(C)C)c(C)n1C1CC1 | {
"ESOL (logS)": -6.657661,
"LogP": 2.0530399999999993,
"Molecular Weight": 347.4590000000001,
"QED": 0.8866247865029718
} | C19H29N3O3 | ['[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N1CCOCC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1', ['9', '15']]] |
Cc1ccccc1C(=O)Nc1nnc(-c2ccco2)s1 | {
"ESOL (logS)": -5.5490902,
"LogP": 3.3588200000000015,
"Molecular Weight": 285.328,
"QED": 0.8008517547907039
} | C14H11N3O2S | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[14*]c1nnc([14*])s1', '[14*]c1ccco1', ['14', '14']]] |
COCC[NH+]1[C@H](C)CN(Cc2cc(Br)c(O)c(OC)c2)C[C@H]1C | {
"ESOL (logS)": -7.102557200000001,
"LogP": 1.2872000000000003,
"Molecular Weight": 388.32600000000014,
"QED": 0.7712683197352147
} | C17H28BrN2O3+ | ['[3*]OC', '[4*]CC[4*]', '[5*]N1C[C@@H](C)[NH+]([5*])[C@H](C)C1', '[4*]C[8*]', '[16*]c1cc([16*])c(O)c(Br)c1', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(O)c(Br)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1C[C@@H](C)[NH+]([5*])[C@H](C)C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1C[C@@H](C)[NH+]([5*])[C@H](C)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])c(O)c(Br)c1', ['8', '16']]] |
COc1cccc(NC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)c1 | {
"ESOL (logS)": -4.4852988,
"LogP": 0.5614199999999997,
"Molecular Weight": 289.291,
"QED": 0.7646414441619839
} | C14H15N3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(C)[nH]c(=O)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)[nH]c(=O)[nH]c1=O', ['8', '16']]] |
Cc1ccc(OCC(=O)NN=Cc2ccncc2)cc1 | {
"ESOL (logS)": -6.0887304,
"LogP": 1.91912,
"Molecular Weight": 269.30400000000003,
"QED": 0.665946563272989
} | C15H15N3O2 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CC(=O)NN=Cc1ccncc1'] | [['[3*]O[3*]', '[4*]CC(=O)NN=Cc1ccncc1', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']]] |
Cc1cc(C(=O)Nc2ccc3c(c2)CCC3)c2ccccc2n1 | {
"ESOL (logS)": -5.695796000000001,
"LogP": 4.284220000000003,
"Molecular Weight": 302.377,
"QED": 0.7672382366829701
} | C20H18N2O | ['[16*]c1cc(C)nc2ccccc12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2ccccc12', ['6', '16']]] |
Cn1cnc2c(=O)oc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3c21 | {
"ESOL (logS)": -5.563211000000001,
"LogP": 2.619600000000001,
"Molecular Weight": 373.36500000000007,
"QED": 0.5572715330824493
} | C17H12FN3O4S | ['[12*]S(=O)(=O)c1ccc2oc(=O)c3ncn(C)c3c2c1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2oc(=O)c3ncn(C)c3c2c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
CCC(C)C(=O)NCc1cn(-c2ccc(OC)cc2)nn1 | {
"ESOL (logS)": -6.8928422,
"LogP": 1.9382,
"Molecular Weight": 288.351,
"QED": 0.8816357606827925
} | C15H20N4O2 | ['[1*]C(=O)C(C)CC', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C(C)CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
C=C1C(=O)[C@@]23[C@H]4C[C@@H]5C(C)(C)CC[C@H](O)[C@@]5(C(=O)O4)[C@@H]2CC[C@@H]1[C@H]3O | {
"ESOL (logS)": -2.5410046000000004,
"LogP": 1.6114,
"Molecular Weight": 346.42300000000006,
"QED": 0.5142322065336361
} | C20H26O5 | ['C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12C(=O)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H]2O'] | [] |
CO[C@H](C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1 | {
"ESOL (logS)": -8.340652600000002,
"LogP": 2.1277800000000004,
"Molecular Weight": 436.47600000000017,
"QED": 0.5402549403341699
} | C21H24N8O3 | ['[3*]OC', '[4*][C@@H]([8*])C', '[14*]c1noc([14*])n1', '[5*]N1CCN([5*])[C@H](C)C1', '[14*]c1ncc([16*])cn1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccncc1C#N'] | [['[3*]OC', '[4*][C@@H]([8*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc([16*])cn1', ['3', '16']], ['[5*]N1CCN([5*])[C@H](C)C1', '[14*]c1noc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])[C@H](C)C1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[4*][C@@H]([8*])C', '[14*]c1noc([14*])n1', ['... |
CCC(NC(=O)N1CCCC(O)C1)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -4.9577878,
"LogP": 2.0751999999999997,
"Molecular Weight": 320.3890000000001,
"QED": 0.8943198666187278
} | C17H24N2O4 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC(O)C1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC(O)C1', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
O=C(NCC1Cc2ccccc2O1)NCC1COc2ccccc2O1 | {
"ESOL (logS)": -5.8558088,
"LogP": 2.1292999999999997,
"Molecular Weight": 340.3790000000001,
"QED": 0.8946280900746179
} | C19H20N2O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1Cc2ccccc2O1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COc2ccccc2O1'] | [['[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*]', '[13*]C1Cc2ccccc2O1', ['8', '13']], ['[4*]C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']]] |
CCC(CC)(c1ccc(OCCCC(=O)O)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(OCC(O)C(C)(C)C)c1 | {
"ESOL (logS)": -18.254536200000004,
"LogP": 6.91632000000001,
"Molecular Weight": 572.7830000000001,
"QED": 0.1990562606460912
} | C34H52O7 | ['[8*]C([8*])(CC)CC', '[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[4*]CCCC(=O)O', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC(O)C(C)(C)C', '[3*]O[3*]', '[4*]CC(O)C(C)(C)C'] | [['[3*]O[3*]', '[4*]CCCC(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]... |
O=C(Nc1cccc(NCC(=O)N2CCOCC2)c1)c1ccco1 | {
"ESOL (logS)": -6.255645199999999,
"LogP": 1.8025999999999995,
"Molecular Weight": 329.35599999999994,
"QED": 0.8738031935473906
} | C17H19N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
COc1cc(-c2ccc(COC(=O)c3cccs3)cc2)nc2ccccc12 | {
"ESOL (logS)": -8.894990800000002,
"LogP": 5.328900000000004,
"Molecular Weight": 375.44900000000007,
"QED": 0.44251115003750513
} | C22H17NO3S | ['[3*]OC', '[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1cc([16*])c2ccccc2n1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1cccc(CC(=O)Nc2ccc(-c3ncc[nH]3)cc2)c1 | {
"ESOL (logS)": -7.173483600000001,
"LogP": 3.2665000000000015,
"Molecular Weight": 307.353,
"QED": 0.7599870335382699
} | C18H17N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1ncc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1ncc[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(NC(=O)c1cc(C2CC2)[nH]n1)c1ccccc1F | {
"ESOL (logS)": -6.0683642,
"LogP": 2.917200000000001,
"Molecular Weight": 273.311,
"QED": 0.8994893362823263
} | C15H16FN3O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccccc1F', ['8', '16']], ['[14*]c1cc([14*])[nH]n1', '[15*]C1CC1', ['14', '15']]] |
CCC(C)OC(=O)N1CCCCC1CCO | {
"ESOL (logS)": -5.317576000000001,
"LogP": 2.1584000000000008,
"Molecular Weight": 229.31999999999994,
"QED": 0.8033141304876098
} | C12H23NO3 | ['[4*]C(C)CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCCCC1[13*]', '[8*]CCO'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)CC', ['3', '4']], ['[8*]CCO', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
Nc1c(C(=O)c2ccccc2)cc[n+]([O-])c1-c1ccccc1Cl | {
"ESOL (logS)": -5.985323400000002,
"LogP": 3.4536000000000024,
"Molecular Weight": 324.76700000000005,
"QED": 0.4554789102514022
} | C18H13ClN2O2 | ['[14*]c1c(N)c([16*])cc[n+]1[O-]', '[6*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1Cl'] | [['[6*]C([6*])=O', '[14*]c1c(N)c([16*])cc[n+]1[O-]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1c(N)c([16*])cc[n+]1[O-]', '[16*]c1ccccc1Cl', ['14', '16']]] |
Cc1cc(C)c(C)c(OC(=O)C2CC(=O)N(C(C)C)C2)c1 | {
"ESOL (logS)": -5.403845800000001,
"LogP": 2.774160000000001,
"Molecular Weight": 289.37500000000006,
"QED": 0.6347396452426616
} | C17H23NO3 | ['[16*]c1cc(C)cc(C)c1C', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1C', ['3', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C(C)C', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
O=S(=O)(Nc1ccccc1OC(F)F)c1ccc(F)cc1 | {
"ESOL (logS)": -7.276762600000001,
"LogP": 3.2279000000000018,
"Molecular Weight": 317.288,
"QED": 0.9209492337693719
} | C13H10F3NO3S | ['[12*]S(=O)(=O)c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)F'] | [['[3*]OC(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
Cc1cc2nc(N(C[C@@H]3CCCO3)C(=O)c3ccc(S(C)(=O)=O)cc3)sc2cc1C | {
"ESOL (logS)": -8.510120800000003,
"LogP": 4.142440000000004,
"Molecular Weight": 444.57800000000015,
"QED": 0.5910583206510518
} | C22H24N2O4S2 | ['[14*]c1nc2cc(C)c(C)cc2s1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*][C@@H]1CCCO1', '[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2cc(C)c(C)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)(=O)=O)cc1', ['6', '16']], ['[4*]C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']]] |
CC1Sc2ccc(C(=O)NC3CCC(O)CC3)cc2NC1=O | {
"ESOL (logS)": -4.2007048000000005,
"LogP": 2.1525999999999996,
"Molecular Weight": 320.414,
"QED": 0.7800701982042696
} | C16H20N2O3S | ['[16*]c1ccc2c(c1)NC(=O)C(C)S2', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC(O)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)C(C)S2', ['6', '16']]] |
Nc1ccc2c(c1)N(CCOc1cccc(Cl)c1)CC2 | {
"ESOL (logS)": -6.445554600000003,
"LogP": 3.3637000000000024,
"Molecular Weight": 288.7780000000001,
"QED": 0.876885882539019
} | C16H17ClN2O | ['[5*]N1CCc2ccc(N)cc21', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCc2ccc(N)cc21', ['4', '5']]] |
O=C(NCCCO)NCc1cccc(Oc2ccccc2)c1 | {
"ESOL (logS)": -8.162334600000001,
"LogP": 2.6605000000000008,
"Molecular Weight": 300.358,
"QED": 0.6884708114090324
} | C17H20N2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCO', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(=O)N1CCN(C(=O)C2CCN(c3ccc(F)c(C)c3)C2=O)CC1 | {
"ESOL (logS)": -4.017781600000001,
"LogP": 1.17772,
"Molecular Weight": 347.39000000000016,
"QED": 0.7549897645918134
} | C18H22FN3O3 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', '[16*]c1ccc(F)c(C)c1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', ['6', '15']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccc(F)c(C)c1', ['10', '16']]] |
CC(C)C1C(=O)CC(c2ccccc2)N(C(=O)CCl)C1c1ccccc1 | {
"ESOL (logS)": -7.973612400000003,
"LogP": 4.781400000000004,
"Molecular Weight": 369.89200000000005,
"QED": 0.7269897508730363
} | C22H24ClNO2 | ['[8*]C(C)C', '[5*]N1C([13*])CC(=O)C([15*])C1[13*]', '[16*]c1ccccc1', '[1*]C(=O)CCl', '[16*]c1ccccc1'] | [['[1*]C(=O)CCl', '[5*]N1C([13*])CC(=O)C([15*])C1[13*]', ['1', '5']], ['[8*]C(C)C', '[5*]N1C([13*])CC(=O)C([15*])C1[13*]', ['8', '15']], ['[5*]N1C([13*])CC(=O)C([15*])C1[13*]', '[16*]c1ccccc1', ['13', '16']], ['[5*]N1C([13*])CC(=O)C([15*])C1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CC(C)C(C)C(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 | {
"ESOL (logS)": -7.9893272000000035,
"LogP": 4.537100000000004,
"Molecular Weight": 418.5410000000003,
"QED": 0.7929153158638874
} | C25H30N4O2 | ['[1*]C(=O)C(C)C(C)C', '[5*]N1CC=C(c2ccc([16*])cc2)CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1Cc2ccncc2C1'] | [['[1*]C(=O)C(C)C(C)C', '[5*]N1CC=C(c2ccc([16*])cc2)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccncc2C1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CC=C(c2ccc([16*])cc2)CC1', ['5', '16']]] |
O=C(NCCC[N+]1=CC=NC1c1ccccc1)N1CCCc2nc(-c3ccc(Br)cc3)ccc21 | {
"ESOL (logS)": -10.519033200000003,
"LogP": 5.229900000000005,
"Molecular Weight": 517.4510000000002,
"QED": 0.35976229499917134
} | C27H27BrN5O+ | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[N+]1=CC=NC1[13*]', '[16*]c1ccccc1', '[5*]N1CCCc2nc([14*])ccc21', '[16*]c1ccc(Br)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCc2nc([14*])ccc21', ['1', '5']], ['[4*]CCC[N+]1=CC=NC1[13*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[N+]1=CC=NC1[13*]', '[16*]c1ccccc1', ['13', '16']], ['[5*]N1CCCc2nc([14*])ccc21', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2ccnc2)c1Cl | {
"ESOL (logS)": -11.022397800000002,
"LogP": 6.457700000000003,
"Molecular Weight": 505.8140000000002,
"QED": 0.3157303073225782
} | C22H15Cl3N4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1scc([16*])c1Cl', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1scc([16*])c1Cl', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[8*]C[8*]',... |
COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2 | {
"ESOL (logS)": -5.0261698,
"LogP": 1.7988999999999997,
"Molecular Weight": 359.4940000000001,
"QED": 0.7670638310229559
} | C14H17NO4S3 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CC2(C[C@H]1[13*])SCCS2', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CC2(C[C@H]1[13*])SCCS2', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CC2(C[C@H]1[13*])SCCS2', ['6', '13']]] |
COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)NC(C)(C)C)cc2)[nH]1 | {
"ESOL (logS)": -5.2804284,
"LogP": 1.409399999999999,
"Molecular Weight": 331.37200000000007,
"QED": 0.8285107849764196
} | C17H21N3O4 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1[nH]c([14*])cc1=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1[nH]c([14*])cc1=O', ['8', '14']], ['[9*]n1[nH]c([14*])cc1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC1CC(C(=O)NC2CCOc3c(Cl)cccc32)CCC1=O | {
"ESOL (logS)": -5.120797800000002,
"LogP": 3.2851000000000017,
"Molecular Weight": 321.80400000000014,
"QED": 0.9090769096539182
} | C17H20ClNO3 | ['[15*]C1CCC(=O)C(C)C1', '[1*]C([6*])=O', '[5*]NC1CCOc2c(Cl)cccc21'] | [['[1*]C([6*])=O', '[5*]NC1CCOc2c(Cl)cccc21', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCC(=O)C(C)C1', ['6', '15']]] |
CC(=O)c1ccc(S(=O)(=O)N(Cc2cccc(C)c2)C2CC2)cc1 | {
"ESOL (logS)": -8.4484572,
"LogP": 3.5509200000000023,
"Molecular Weight": 343.4480000000001,
"QED": 0.753822743491354
} | C19H21NO3S | ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(C)c1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
O=C(O)CCC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)CCC(=O)O)ccc1-2 | {
"ESOL (logS)": -9.494245800000002,
"LogP": 2.8644000000000007,
"Molecular Weight": 396.39900000000017,
"QED": 0.4627219893402763
} | C21H20N2O6 | ['[1*]C(=O)CCC(=O)O', '[5*]N[5*]', '[16*]c1ccc2c(c1)Cc1cc([16*])ccc1-2', '[5*]N[5*]', '[1*]C(=O)CCC(=O)O'] | [['[1*]C(=O)CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)Cc1cc([16*])ccc1-2', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)Cc1cc([16*])ccc1-2', ['5', '16']]] |
C/C(=C/c1ccccc1)C[NH+]1CCN(CC(=O)NC2CCCCC2)CC1 | {
"ESOL (logS)": -7.322269800000001,
"LogP": 1.7393000000000003,
"Molecular Weight": 356.5340000000002,
"QED": 0.8146371692481134
} | C22H34N3O+ | ['[4*]CC(=[7*])C', '[7*]=Cc1ccccc1', '[5*]N1CC[NH+]([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=[7*])C', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]CC(=[7*])C', '[7*]=Cc1ccccc1', ['7', '7']]] |
Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CCCN(C)C)c2n1 | {
"ESOL (logS)": -10.531563600000002,
"LogP": 4.365520000000003,
"Molecular Weight": 400.5300000000002,
"QED": 0.47602479737883496
} | C24H28N6 | ['[9*]n1c([14*])nc2c([14*])nc(C)nc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[4*]CCC[8*]', '[5*]N(C)C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2c([14*])nc(C)nc21', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1c([14*])nc2c([14*])nc(C)nc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c([14*])nc2c([14*])nc(C)nc21', '[16*]c1ccccc1', ['1... |
O=C(NC1CCCC1)c1ccc(NC(=O)c2cccc3ccoc23)cc1 | {
"ESOL (logS)": -7.375317400000003,
"LogP": 4.3575000000000035,
"Molecular Weight": 348.4020000000001,
"QED": 0.735846061359341
} | C21H20N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2ccoc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2ccoc12', ['6', '16']]] |
CC(C)n1cccc1C(=O)NC1CCN(C(=O)NC(C)(C)C)CC1 | {
"ESOL (logS)": -5.549595800000001,
"LogP": 2.771300000000001,
"Molecular Weight": 334.46400000000017,
"QED": 0.8924477399656892
} | C18H30N4O2 | ['[8*]C(C)C', '[9*]n1cccc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1cccc1[14*]', ['6', '14']], ['[8*]C(C)C', '[9*]n1cccc1[14*]... |
Cc1cc(=O)c(C(=O)OCC(=O)OC(C)C)nn1-c1ccccc1F | {
"ESOL (logS)": -6.3643506,
"LogP": 1.7884199999999995,
"Molecular Weight": 348.33000000000004,
"QED": 0.7657387105660094
} | C17H17FN2O5 | ['[9*]n1nc([14*])c(=O)cc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C(C)C', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(=O)cc1C', ['6', '14']], ['[9*]n1nc([14*])c(=O)cc1C', '[16*]c1ccccc1F', ['9', '16']]] |
CN1CC2(CCN(C(=O)CSc3nnnn3C)CC2)CC1=O | {
"ESOL (logS)": -3.4663950000000012,
"LogP": -0.22690000000000032,
"Molecular Weight": 324.4100000000002,
"QED": 0.7144474650931285
} | C13H20N6O2S | ['[5*]N1CCC2(CC1)CC(=O)N(C)C2', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnnn1C'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)CC(=O)N(C)C2', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
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