smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C=C1CC[C@H](OO)C(=C)CCC2=C(C(C)C)C(=O)C[C@]2(C)CC1=O | {
"ESOL (logS)": -5.836925000000003,
"LogP": 4.421900000000004,
"Molecular Weight": 332.4400000000001,
"QED": 0.3517251573416731
} | C20H28O4 | ['[15*][C@H]1CCC(=C)C(=O)C[C@@]2(C)CC(=O)C(C(C)C)=C2CCC1=C', '[3*]OO'] | [['[3*]OO', '[15*][C@H]1CCC(=C)C(=O)C[C@@]2(C)CC(=O)C(C(C)C)=C2CCC1=C', ['3', '15']]] |
Cc1cc(C(=O)COc2nncc3ccccc23)c(C)n1C | {
"ESOL (logS)": -6.094629600000001,
"LogP": 2.846840000000001,
"Molecular Weight": 295.34200000000004,
"QED": 0.6944754736699303
} | C17H17N3O2 | ['[16*]c1cc(C)n(C)c1C', '[4*]CC([6*])=O', '[3*]O[3*]', '[14*]c1nncc2ccccc12'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[14*]c1nncc2ccccc12', ['3', '14']], ['[4*]CC([6*])=O', '[16*]c1cc(C)n(C)c1C', ['6', '16']]] |
Cc1c(Cl)cccc1NC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21 | {
"ESOL (logS)": -9.231863600000004,
"LogP": 5.534320000000004,
"Molecular Weight": 408.9100000000001,
"QED": 0.4409333017550702
} | C22H17ClN2O2S | ['[16*]c1cccc(Cl)c1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', '[6*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']]] |
CC1CCCN(C(=O)c2cc(=O)oc3cc(OC(C)C)ccc23)C1 | {
"ESOL (logS)": -6.013204200000001,
"LogP": 3.452300000000002,
"Molecular Weight": 329.39600000000013,
"QED": 0.8093168884740429
} | C19H23NO4 | ['[5*]N1CCCC(C)C1', '[1*]C([6*])=O', '[16*]c1ccc2c([16*])cc(=O)oc2c1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['6', '16']]] |
CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1 | {
"ESOL (logS)": -8.871313200000003,
"LogP": 3.6144000000000016,
"Molecular Weight": 458.42600000000016,
"QED": 0.42619327366764226
} | C25H18N2O7 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', ['6', '16']], ['[6*]C(=O)O', '[16*]... |
OC(CN1CCc2ccccc2C1)c1cccnc1 | {
"ESOL (logS)": -4.742043600000001,
"LogP": 2.1733000000000002,
"Molecular Weight": 254.333,
"QED": 0.9116799945411166
} | C16H18N2O | ['[4*]CC([8*])O', '[5*]N1CCc2ccccc2C1', '[16*]c1cccnc1'] | [['[4*]CC([8*])O', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1cccnc1', ['8', '16']]] |
Cc1nc2cc(NCc3cc4ccccc4[nH]c3=O)ccc2o1 | {
"ESOL (logS)": -5.818676000000001,
"LogP": 3.5898200000000013,
"Molecular Weight": 305.33700000000005,
"QED": 0.606573015157949
} | C18H15N3O2 | ['[16*]c1ccc2oc(C)nc2c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2oc(C)nc2c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', ['8', '16']]] |
Cc1ccc(O)c2c1C(c1ccc(O)c(F)c1)NCC2 | {
"ESOL (logS)": -3.630168000000001,
"LogP": 2.7804200000000003,
"Molecular Weight": 273.3070000000001,
"QED": 0.7485835954266976
} | C16H16FNO2 | ['Cc1ccc(O)c2c1C(c1ccc(O)c(F)c1)NCC2'] | [] |
CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C | {
"ESOL (logS)": -4.7003770000000005,
"LogP": 0.9970999999999997,
"Molecular Weight": 388.4200000000002,
"QED": 0.7184204269957359
} | C20H24N2O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@H]1[C@H]2COc3ccc([16*])cc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[15*][C@H]1[C@H]2COc3ccc([16*])cc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C', ['3', '16']], ['[1*]C([6*])=O', '[15*][C@H]1[C@H]2COc3ccc([16*])cc3[C@@H]2N2C(=O)CN(C)C(=O)[C@@]12C', ['6', '15']]] |
Cc1ccc(OC2CCN(C(=O)c3ccc(Cl)cc3)CC2)cn1 | {
"ESOL (logS)": -6.261075600000001,
"LogP": 3.727020000000002,
"Molecular Weight": 330.8150000000001,
"QED": 0.8608698078480163
} | C18H19ClN2O2 | ['[16*]c1ccc(C)nc1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(C)nc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
CN(C)C(=O)COC1COC2(CCN(c3ccc(C#N)cc3)C2)C1 | {
"ESOL (logS)": -5.394834400000001,
"LogP": 1.4008799999999997,
"Molecular Weight": 329.40000000000003,
"QED": 0.835304049206055
} | C18H23N3O3 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[5*]N1CCC2(CC([15*])CO2)C1', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC2(CC([15*])CO2)C1', ['3', '15']], ['[5*]N1CCC2(CC([15*])CO2)C1', '[16*]c1ccc(C#N)cc1', ['5', '16']]] |
CCc1cc(Cn2ccc3ncccc3c2=O)on1 | {
"ESOL (logS)": -4.569693399999999,
"LogP": 1.9951999999999999,
"Molecular Weight": 255.277,
"QED": 0.7177635889451252
} | C14H13N3O2 | ['[8*]CC', '[14*]c1cc([14*])on1', '[8*]C[8*]', '[9*]n1ccc2ncccc2c1=O'] | [['[8*]C[8*]', '[9*]n1ccc2ncccc2c1=O', ['8', '9']], ['[8*]CC', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']]] |
COc1cc2cc(C(=O)NCCO)n(C)c2cc1OC | {
"ESOL (logS)": -5.381597599999999,
"LogP": 0.9175999999999996,
"Molecular Weight": 278.308,
"QED": 0.8526902121779835
} | C14H18N2O4 | ['[3*]OC', '[14*]c1cc2cc([16*])c([16*])cc2n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2cc([16*])c([16*])cc2n1C', ['3', '16']], ['[3*]OC', '[14*]c1cc2cc([16*])c([16*])cc2n1C', ['3', '16']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])c([16*])cc2n1C', ['6', '14']]] |
CCS(=O)(=O)c1noc(C(=O)N2CCCCCC2)c1N | {
"ESOL (logS)": -4.1384396,
"LogP": 1.0666,
"Molecular Weight": 301.36800000000005,
"QED": 0.8944887547009192
} | C12H19N3O4S | ['[14*]c1onc(S(=O)(=O)CC)c1N', '[1*]C([6*])=O', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1onc(S(=O)(=O)CC)c1N', ['6', '14']]] |
CCc1c(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)cnn1C1CCN(C(C)=O)CC1 | {
"ESOL (logS)": -8.431036200000005,
"LogP": 4.130600000000003,
"Molecular Weight": 464.9610000000003,
"QED": 0.4769805895970688
} | C23H25ClN8O | ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[16*]c1cnn2ccccc12', '[5*]N1CCC([15*])CC1', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[9*]n1ncc([16*])c1[14*]', ['5', '16']], ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', ['8', '14']], ['[9*]n1ncc([16*])c1[14*]', '[5*]N1CCC([15*])CC1', ['9', '15']], ['[14*]c1ncc(Cl)c([14*])n1', '[16*]c1cnn... |
Cc1ccccc1CNC(=O)COc1ccc2c(C)cc(=O)oc2c1 | {
"ESOL (logS)": -7.257900200000002,
"LogP": 3.1050400000000016,
"Molecular Weight": 337.37500000000006,
"QED": 0.7265055141532936
} | C20H19NO4 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
Cc1ccc2cc(CN(CC(C)C)S(=O)(=O)c3ccccc3)c(O)nc2c1 | {
"ESOL (logS)": -8.914209800000002,
"LogP": 4.095720000000004,
"Molecular Weight": 384.5010000000001,
"QED": 0.6946576114271136
} | C21H24N2O3S | ['[16*]c1cc2ccc(C)cc2nc1O', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cc2ccc(C)cc2nc1O', ['8', '16']]] |
Cc1cc(CN2CC[NH+](CCOC(C)C)CC2)ccc1F | {
"ESOL (logS)": -6.707177,
"LogP": 1.2596200000000006,
"Molecular Weight": 295.42199999999997,
"QED": 0.8508132153280439
} | C17H28FN2O+ | ['[16*]c1ccc(F)c(C)c1', '[4*]C[8*]', '[5*]N1CC[NH+]([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)c(C)c1', ['8', '16']]] |
COc1ccc(-c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)cc1 | {
"ESOL (logS)": -8.262616400000002,
"LogP": 5.853200000000004,
"Molecular Weight": 448.242,
"QED": 0.3947414752028137
} | C20H13BrF3N3O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])n2nc([14*])cc2n1', '[16*]c1ccc(Br)cc1', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])n2nc([14*])cc2n1', ['8', '14']], ['[14*]c1cc([14*])n2nc([14*])cc2n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1cc([14*])n2nc([14*])cc2n1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
O=C1COc2cc(NC(=O)c3ccc4sccc4c3)ccc2N1 | {
"ESOL (logS)": -5.130273200000001,
"LogP": 3.4845000000000015,
"Molecular Weight": 324.36100000000005,
"QED": 0.7581287293563824
} | C17H12N2O3S | ['[16*]c1ccc2c(c1)OCC(=O)N2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2sccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCC(=O)N2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2sccc2c1', ['6', '16']]] |
CCC(CC)OC(=O)c1ccccc1NCC1=NCCN1 | {
"ESOL (logS)": -7.8928778,
"LogP": 2.4455999999999998,
"Molecular Weight": 289.3790000000001,
"QED": 0.7568647604609173
} | C16H23N3O2 | ['[4*]C(CC)CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]CC1=NCCN1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(CC)CC', ['3', '4']], ['[4*]CC1=NCCN1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CCN(C(=O)c1cccc(C(F)(F)F)c1F)C1C[NH2+]C1 | {
"ESOL (logS)": -4.522747600000001,
"LogP": 1.2522,
"Molecular Weight": 291.26800000000003,
"QED": 0.836256133311491
} | C13H15F4N2O+ | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', '[8*]C(F)(F)F', '[15*]C1C[NH2+]C1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1C[NH2+]C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1F', ['8', '16']]] |
FC(F)(F)c1cccc2c1CCN(C1CCNCC1)C2 | {
"ESOL (logS)": -3.9185800000000013,
"LogP": 2.815500000000001,
"Molecular Weight": 284.32500000000005,
"QED": 0.8528476012081733
} | C15H19F3N2 | ['[8*]C(F)(F)F', '[5*]N1CCc2c([16*])cccc2C1', '[15*]C1CCNCC1'] | [['[5*]N1CCc2c([16*])cccc2C1', '[15*]C1CCNCC1', ['5', '15']], ['[8*]C(F)(F)F', '[5*]N1CCc2c([16*])cccc2C1', ['8', '16']]] |
CCOc1ccc(Cc2nn(CCO)c(=O)[nH]c2=O)cc1 | {
"ESOL (logS)": -5.503545399999999,
"LogP": -0.08660000000000018,
"Molecular Weight": 291.30699999999996,
"QED": 0.77519288062816
} | C14H17N3O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1nc([14*])c(=O)[nH]c1=O', '[8*]CCO'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CCO', '[9*]n1nc([14*])c(=O)[nH]c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc([14*])c(=O)[nH]c1=O', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC1(C(=O)NC2CCCCCCC2)CC1(Cl)Cl | {
"ESOL (logS)": -5.306604600000002,
"LogP": 3.799400000000003,
"Molecular Weight": 278.22299999999996,
"QED": 0.7647220859622763
} | C13H21Cl2NO | ['[15*]C1(C)CC1(Cl)Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1(C)CC1(Cl)Cl', ['6', '15']]] |
C[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cncc3[nH]ccc23)n1 | {
"ESOL (logS)": -6.271299600000001,
"LogP": 2.2787000000000006,
"Molecular Weight": 413.5030000000001,
"QED": 0.7000881882558073
} | C20H23N5O3S | ['[5*]N1CCOC[C@@H]1C', '[14*]c1cc([14*])nc([14*])n1', '[15*]C1(S(C)(=O)=O)CC1', '[16*]c1cncc2[nH]ccc12'] | [['[5*]N1CCOC[C@@H]1C', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[15*]C1(S(C)(=O)=O)CC1', ['14', '15']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1cncc2[nH]ccc12', ['14', '16']]] |
COc1cc2c(-c3ccc(-c4ccccc4)cc3)cc3c4ccc5c(c4c[n+](C)c3c2cc1OC)OCO5 | {
"ESOL (logS)": -10.081436800000006,
"LogP": 7.050600000000006,
"Molecular Weight": 500.5740000000004,
"QED": 0.19211103171311258
} | C33H26NO4+ | ['[3*]OC', '[16*]c1cc2c([16*])cc3c4ccc5c(c4c[n+](C)c3c2cc1[16*])OCO5', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c([16*])cc3c4ccc5c(c4c[n+](C)c3c2cc1[16*])OCO5', ['3', '16']], ['[3*]OC', '[16*]c1cc2c([16*])cc3c4ccc5c(c4c[n+](C)c3c2cc1[16*])OCO5', ['3', '16']], ['[16*]c1cc2c([16*])cc3c4ccc5c(c4c[n+](C)c3c2cc1[16*])OCO5', '[16*]c1ccc([16*])cc1', ['16', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', ... |
CCCCn1c(N)c(N(C)C(=O)c2cccs2)c(=O)[nH]c1=O | {
"ESOL (logS)": -5.802728000000001,
"LogP": 1.2570000000000001,
"Molecular Weight": 322.3900000000001,
"QED": 0.8648662589512078
} | C14H18N4O3S | ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']]] |
O=C(NCc1cc(F)cc(Br)c1)c1cc[nH]n1 | {
"ESOL (logS)": -5.056331999999999,
"LogP": 2.2413,
"Molecular Weight": 298.11499999999995,
"QED": 0.9127479008117705
} | C11H9BrFN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(F)cc(Br)c1', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cc(F)cc(Br)c1', ['8', '16']]] |
Cc1nn(-c2ccc(F)c(F)c2F)c(C(F)(F)F)c1C#N | {
"ESOL (logS)": -4.471877200000001,
"LogP": 3.488500000000001,
"Molecular Weight": 305.181,
"QED": 0.5976154057899441
} | C12H5F6N3 | ['[9*]n1nc(C)c(C#N)c1[14*]', '[16*]c1ccc(F)c(F)c1F', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[9*]n1nc(C)c(C#N)c1[14*]', ['8', '14']], ['[9*]n1nc(C)c(C#N)c1[14*]', '[16*]c1ccc(F)c(F)c1F', ['9', '16']]] |
CCC(CO)Nc1nc(NCc2ccccc2)c2nc(C)n(C(C)C)c2n1 | {
"ESOL (logS)": -9.5962346,
"LogP": 3.5105200000000023,
"Molecular Weight": 368.4850000000001,
"QED": 0.5638639787010272
} | C20H28N6O | ['[4*]C(CC)CO', '[5*]N[5*]', '[9*]n1c(C)nc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]C(C)C'] | [['[4*]C(CC)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(C)nc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[9*]n1c(C)nc2c([14*])nc([14*])nc21', ['5', '14']], ['[8*]C(C)C', '[9*]n1c(C)nc2c([14*])nc([14*])nc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16... |
COc1ccc(CC(=O)O)cc1-c1ccc(Cl)c2c1CN(C(=O)COCc1ccccc1Cl)CC2 | {
"ESOL (logS)": -12.019799000000004,
"LogP": 5.397600000000004,
"Molecular Weight": 514.4050000000003,
"QED": 0.43601776103030226
} | C27H25Cl2NO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC(=O)O', '[5*]N1CCc2c(Cl)ccc([16*])c2C1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2c(Cl)ccc([16*])c2C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[16... |
COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccccc4C(C)C)n3C)oc12 | {
"ESOL (logS)": -10.405922400000003,
"LogP": 5.0911000000000035,
"Molecular Weight": 436.53700000000015,
"QED": 0.4064172550345262
} | C23H24N4O3S | ['[3*]OC', '[14*]c1cc2cccc([16*])c2o1', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2cccc([16*])c2o1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1cc2cccc(... |
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1 | {
"ESOL (logS)": -10.247028400000001,
"LogP": 0.9765000000000008,
"Molecular Weight": 545.4570000000002,
"QED": 0.24701437212561658
} | C22H29FN3O10P | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@@]([13*])(F)[C@@H](O)[C@@]1(C)O', '[9*]n1ccc(=O)[nH]c1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[13*][C@@H]1O[C@@]([13*])(F)[C@@H](O)[C@@]1(C)O', ['8', '13']... |
Clc1cc(-c2ccnc(N3CCNCC3)c2)cc(Cl)c1OCc1cncs1 | {
"ESOL (logS)": -8.525703600000003,
"LogP": 4.500500000000002,
"Molecular Weight": 421.3530000000001,
"QED": 0.6576061789136356
} | C19H18Cl2N4OS | ['[16*]c1cc(Cl)c([16*])c(Cl)c1', '[14*]c1cc([16*])ccn1', '[5*]N1CCNCC1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cncs1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['3', '16']], ['[5*]N1CCNCC1', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cncs1', ['8', '14']], ['[16*]c1cc(Cl)c([16*])c(Cl)c1', '[14*]c1cc([16*])ccn1', ['16', '16']]] |
CCOc1ccc(C(=O)c2ccc(N)cc2)c(C)c1 | {
"ESOL (logS)": -6.139325000000001,
"LogP": 3.206920000000001,
"Molecular Weight": 255.31699999999998,
"QED": 0.673871791906118
} | C16H17NO2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', '[6*]C([6*])=O', '[16*]c1ccc(N)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(N)cc1', ['6', '16']]] |
Cc1noc(C)c1CNC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2 | {
"ESOL (logS)": -5.953315000000001,
"LogP": 3.4328400000000014,
"Molecular Weight": 332.3590000000001,
"QED": 0.623697946334215
} | C20H16N2O3 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)C(=O)c1ccccc1-2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)C(=O)c1ccccc1-2', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1cc(C)cc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c1 | {
"ESOL (logS)": -5.9397856,
"LogP": 2.40064,
"Molecular Weight": 326.3520000000001,
"QED": 0.9043945564641853
} | C18H18N2O4 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
Cc1cc(S(=O)(=O)n2ccnc2C(C)C)cc([N+](=O)[O-])c1C | {
"ESOL (logS)": -6.153099000000001,
"LogP": 2.7685400000000007,
"Molecular Weight": 323.3740000000001,
"QED": 0.636578355825854
} | C14H17N3O4S | ['[14*]c1nccn1S(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1', '[8*]C(C)C'] | [['[8*]C(C)C', '[14*]c1nccn1S(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1', ['8', '14']]] |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)CP(=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]1O.[Li+].[Li+] | {
"ESOL (logS)": -2.118188199999996,
"LogP": -8.774100000000006,
"Molecular Weight": 517.0760000000001,
"QED": 0.1605487521332844
} | C11H16Li2N5O12P3 | ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OP(=O)(O)CP(=O)(O)OP(=O)([O-])[O-]', '[Li+]', '[Li+]'] | [['[3*]OP(=O)(O)CP(=O)(O)OP(=O)([O-])[O-]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c(N)ncnc21', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
CCC(C(=O)N=c1[nH]c2ccccc2[nH]1)n1nnc2ccccc2c1=O | {
"ESOL (logS)": -4.8159542,
"LogP": 1.6795,
"Molecular Weight": 348.36600000000016,
"QED": 0.5868725693651329
} | C18H16N6O2 | ['[8*]C(CC)C(=O)N=c1[nH]c2ccccc2[nH]1', '[9*]n1nnc2ccccc2c1=O'] | [['[8*]C(CC)C(=O)N=c1[nH]c2ccccc2[nH]1', '[9*]n1nnc2ccccc2c1=O', ['8', '9']]] |
Cc1nc(CN(C)C(=O)c2cccc3[nH]ncc23)cs1 | {
"ESOL (logS)": -5.1434446000000005,
"LogP": 2.6000200000000007,
"Molecular Weight": 286.36,
"QED": 0.8047117357656359
} | C14H14N4OS | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccc2[nH]ncc12'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2[nH]ncc12', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
Cc1nnc2n1CCN(CC=Cc1ccccc1)C2 | {
"ESOL (logS)": -4.705667,
"LogP": 2.11552,
"Molecular Weight": 254.33700000000002,
"QED": 0.8410188322380096
} | C15H18N4 | ['[5*]N1CCn2c(C)nnc2C1', '[4*]CC=[7*]', '[7*]=Cc1ccccc1'] | [['[4*]CC=[7*]', '[5*]N1CCn2c(C)nnc2C1', ['4', '5']], ['[4*]CC=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1cc(F)c(F)c(F)c1)CC2 | {
"ESOL (logS)": -10.781144200000004,
"LogP": 4.942600000000004,
"Molecular Weight": 501.50100000000026,
"QED": 0.4628659626439603
} | C27H26F3NO5 | ['[3*]OC', '[5*]N[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', '[3*]OC', '[3*]OC', '[3*]OC', '[4*]C[8*]', '[16*]c1cc(F)c(F)c(F)c1'] | [['[3*]OC', '[5*]N[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', ['3', '16']], ['[3*]OC', '[5*]N[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', ['3', '16']], ['[3*]OC', '[5*]N[C@H]1CCc2cc([16*])c([16*])c([16*])c2-c2ccc([16*])c(=O)cc21', ['3', '16']], ['[3*]OC', '[5*]N[C@H]1CCc2cc([16*])c([1... |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]... | {
"ESOL (logS)": -69.9129225999999,
"LogP": -18.71490000000014,
"Molecular Weight": 2857.3079999999973,
"QED": 0.016356875892869948
} | C120H206N44O35S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CC[4*]', '[11*]SC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[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](... | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[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](N)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*... |
O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccco5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccco1 | {
"ESOL (logS)": -20.916588799999996,
"LogP": 10.456199999999992,
"Molecular Weight": 913.0940000000004,
"QED": 0.11604313483144936
} | C52H44N6O6S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', '[14*]c1cnc([14*])s1', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[14*]c1cnc([14*])s1', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[16*]c1ccccc1', '[16*]c1ccccc1', '[14*]c1ccc... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])[8*]', '[5*]N[5*]', ['... |
CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3C)cc1 | {
"ESOL (logS)": -6.924236400000002,
"LogP": 3.635100000000002,
"Molecular Weight": 338.40700000000004,
"QED": 0.9258634432173002
} | C20H22N2O3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc2cc(-c3cc(OC)c4c(c3CC=C(C)C)OC(C)(CCC=C(C)C)C=C4)oc2c1 | {
"ESOL (logS)": -13.804207000000002,
"LogP": 8.536400000000002,
"Molecular Weight": 472.6250000000003,
"QED": 0.30802616876269323
} | C31H36O4 | ['[3*]OC', '[14*]c1cc2ccc([16*])cc2o1', '[13*]C1(C)C=Cc2c([16*])cc([16*])c([16*])c2O1', '[3*]OC', '[7*]=CC[8*]', '[7*]=C(C)C', '[7*]=CCC[8*]', '[7*]=C(C)C'] | [['[3*]OC', '[14*]c1cc2ccc([16*])cc2o1', ['3', '16']], ['[3*]OC', '[13*]C1(C)C=Cc2c([16*])cc([16*])c([16*])c2O1', ['3', '16']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CCC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CCC[8*]', '[13*]C1(C)C=Cc2c([16*])cc([16*])c([16*])c2O1', ['8', '13']], ['[7*]=CC[8*]', '[13*]C1(C... |
O=C(Cc1ccccc1O)NC1CCc2ccccc21 | {
"ESOL (logS)": -5.1786256,
"LogP": 2.7384000000000013,
"Molecular Weight": 267.328,
"QED": 0.8980179571095239
} | C17H17NO2 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1O', '[5*]NC1CCc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]NC1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1O', ['8', '16']]] |
CS(=O)(=O)c1ccccc1C(=O)NC1CCc2ccccc21 | {
"ESOL (logS)": -5.3311048,
"LogP": 2.5074000000000005,
"Molecular Weight": 315.394,
"QED": 0.9463502445870047
} | C17H17NO3S | ['[16*]c1ccccc1S(C)(=O)=O', '[1*]C([6*])=O', '[5*]NC1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]NC1CCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1S(C)(=O)=O', ['6', '16']]] |
COC(=O)c1cc(Cl)ccc1NC(=O)C1CC(=O)N(C(C)C)C1 | {
"ESOL (logS)": -6.0333642,
"LogP": 2.322,
"Molecular Weight": 338.7910000000001,
"QED": 0.8547803138477609
} | C16H19ClN2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[8*]C(C)C', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(=O)NC12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -17.486341799999998,
"LogP": 2.2755000000000027,
"Molecular Weight": 734.9639999999996,
"QED": 0.14316052669690726
} | C39H54N6O6S | ['[11*]SC', '[1*]C(=O)[C@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC[4*]', '[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*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC[4*]', '[5*]N[5*]', ['4', ... |
O=C(c1cccc2[nH]ccc12)N1CCN(c2ccc(O)cc2)CC1 | {
"ESOL (logS)": -4.769173000000001,
"LogP": 2.8359000000000014,
"Molecular Weight": 321.38000000000005,
"QED": 0.7628874342678659
} | C19H19N3O2 | ['[1*]C([6*])=O', '[16*]c1cccc2[nH]ccc12', '[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*]c1cccc2[nH]ccc12', ['6', '16']]] |
CCCN1CCCC(C(=O)OCC)(c2ccc(O)cc2)C1 | {
"ESOL (logS)": -6.716931200000001,
"LogP": 2.698900000000001,
"Molecular Weight": 291.391,
"QED": 0.8474773004502986
} | C17H25NO3 | ['[4*]CCC', '[5*]N1CCCC([15*])([15*])C1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CCC', '[5*]N1CCCC([15*])([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])([15*])C1', ['6', '15']], ['[5*]N1CCCC([15*])([15*])C1', '[16*]c1ccc(O)cc1', ['15', '16']]] |
COc1cccc(C(C)NC(=O)c2c(C)noc2C)c1 | {
"ESOL (logS)": -5.929139200000001,
"LogP": 2.7910400000000006,
"Molecular Weight": 274.32,
"QED": 0.9307187680717331
} | C15H18N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)noc1C', ['6', '16']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COC(=O)c1ccc(C)c(NC(=O)c2cc3cc(OC)c(OC)cc3[nH]c2=O)c1 | {
"ESOL (logS)": -7.2920244000000025,
"LogP": 2.892620000000001,
"Molecular Weight": 396.39900000000017,
"QED": 0.6424798910447718
} | C21H20N2O6 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2cc([16*])c(=O)[nH]c2cc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2cc([16*])c(=O)[nH]c2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2cc([16*])c(=O)[nH]c2cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ... |
CN(C(=O)c1ccccc1Br)C1CCS(=O)(=O)C1 | {
"ESOL (logS)": -4.2579238,
"LogP": 1.7082000000000002,
"Molecular Weight": 332.21900000000005,
"QED": 0.8284708792501448
} | C12H14BrNO3S | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1Br', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1Br', ['6', '16']]] |
CCOC(=O)CCC(C)NC(=O)c1ccc(C)nc1 | {
"ESOL (logS)": -6.7553355999999996,
"LogP": 1.85162,
"Molecular Weight": 264.325,
"QED": 0.7961304331912678
} | C14H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CCC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)nc1'] | [['[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)nc1', ['6', '16']]] |
CSc1cccc(NC(=O)Cn2c(=O)c3nnc(C)n3c3ccccc32)c1 | {
"ESOL (logS)": -6.333887600000001,
"LogP": 2.7132200000000006,
"Molecular Weight": 379.44500000000005,
"QED": 0.5515529623100718
} | C19H17N5O2S | ['[11*]SC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(=O)c2nnc(C)n2c2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2nnc(C)n2c2ccccc21', ['8', '9']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']]] |
CCOCc1ccccc1CNC(=O)c1ccc(-n2cncn2)nc1 | {
"ESOL (logS)": -7.9909186000000005,
"LogP": 2.1288,
"Molecular Weight": 337.383,
"QED": 0.7140718826318192
} | C18H19N5O2 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['... |
O=C(Nc1cccnc1)C1CC2OCCC2N(Cc2nccs2)C1 | {
"ESOL (logS)": -5.831934,
"LogP": 2.1562,
"Molecular Weight": 344.44,
"QED": 0.9204972212186742
} | C17H20N4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[5*]N1CC([15*])CC2OCCC21', '[4*]C[8*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC([15*])CC2OCCC21', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CC([15*])CC2OCCC21', ['6', '15']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCCCC[18F])CC1 | {
"ESOL (logS)": -10.829953815600003,
"LogP": 3.5770000000000026,
"Molecular Weight": 377.49093800000026,
"QED": 0.48755358589912395
} | C21H31FN2O3 | ['[1*]C(=O)CC', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])([15*])CC1', '[1*]C([6*])=O', '[3*]OC', '[4*]CCCCC[18F]'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N1CCC([15*])([15*])CC1', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCCC[18F]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', ['6', ... |
Cc1ccc(-c2ccc(OCC(=O)N3CCOCC3)cc2)cc1 | {
"ESOL (logS)": -6.359322800000001,
"LogP": 2.8996200000000014,
"Molecular Weight": 311.381,
"QED": 0.8712995937646676
} | C19H21NO3 | ['[16*]c1ccc(C)cc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[16*]c1ccc(C)cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
Cc1ccc(C(=O)/C=C/c2cc(C)c(O)c(/C=N/c3nccs3)c2)cc1 | {
"ESOL (logS)": -8.611926000000004,
"LogP": 5.112240000000004,
"Molecular Weight": 362.454,
"QED": 0.3895207194967032
} | C21H18N2O2S | ['[16*]c1ccc(C)cc1', '[6*]C(=O)C=[7*]', '[7*]=Cc1cc(C)c(O)c(/C=N/c2nccs2)c1'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccc(C)cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1cc(C)c(O)c(/C=N/c2nccs2)c1', ['7', '7']]] |
CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(/C=C2\SC(=S)N(CCC)C2=O)cc1)C(N)=O | {
"ESOL (logS)": -19.5255523,
"LogP": 1.4335700000000067,
"Molecular Weight": 703.9359999999999,
"QED": 0.03013256766604958
} | C32H49N9O5S2 | ['[4*][C@@H](CCCC)C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C([6*])=O', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=S)N([10*])C1=O', '[8*]CCC'] | [['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CCCC)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['4... |
CC(C)(C(=O)NCCCc1cccc(Oc2ccccc2)c1)P(=O)([O-])[O-].[K+].[K+] | {
"ESOL (logS)": -5.799693400000003,
"LogP": -3.771999999999996,
"Molecular Weight": 453.55700000000013,
"QED": 0.25127990715330034
} | C19H22K2NO5P | ['[1*]C(=O)C(C)(C)P(=O)([O-])[O-]', '[5*]N[5*]', '[4*]CCC[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1', '[K+]', '[K+]'] | [['[1*]C(=O)C(C)(C)P(=O)([O-])[O-]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
c1ccc(OCc2nc(-c3ccccn3)no2)cc1 | {
"ESOL (logS)": -5.7478962000000005,
"LogP": 2.7106000000000003,
"Molecular Weight": 253.26100000000002,
"QED": 0.7150048805149439
} | C14H11N3O2 | ['[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
Cc1cccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)c1 | {
"ESOL (logS)": -8.742715400000003,
"LogP": 5.811020000000004,
"Molecular Weight": 442.54400000000015,
"QED": 0.43145309309860186
} | C25H22N4O2S | ['[16*]c1cccc(C)c1', '[1*]C(=O)C(C)(C)[C@H]1c2ccccc2Oc2nc([14*])ccc21', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C(=O)C(C)(C)[C@H]1c2ccccc2Oc2nc([14*])ccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[1*]C(=O)C(C)(C)[C@H]1c2ccccc2Oc2nc([14*])ccc21', '[16*]c1cccc(C)c1', ['14', '16']]] |
COCc1nc(NCc2ccc(Cl)cc2)cc(OC)n1 | {
"ESOL (logS)": -7.530447800000001,
"LogP": 2.897100000000001,
"Molecular Weight": 293.7540000000001,
"QED": 0.8873114747123652
} | C14H16ClN3O2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1cc([14*])nc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[3*]OC'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1ccc(NC(=O)COC(=O)c2snnc2C)cc1C | {
"ESOL (logS)": -5.654307600000001,
"LogP": 2.2588600000000003,
"Molecular Weight": 305.3590000000001,
"QED": 0.8762558287255667
} | C14H15N3O3S | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1snnc1C'] | [['[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']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1snnc1C', ['6', '14']]] |
CC(C)N1CC2CC(CN(C(=O)c3ccccc3)C2)C1.[O-][Cl+3]([O-])([O-])O | {
"ESOL (logS)": -2.1395508000000034,
"LogP": -1.635099999999996,
"Molecular Weight": 372.8490000000001,
"QED": 0.666189254266703
} | C17H25ClN2O5 | ['[4*]C(C)C', '[5*]N1CC2CC(C1)CN([5*])C2', '[1*]C([6*])=O', '[16*]c1ccccc1', '[O-][Cl+3]([O-])([O-])O'] | [['[1*]C([6*])=O', '[5*]N1CC2CC(C1)CN([5*])C2', ['1', '5']], ['[4*]C(C)C', '[5*]N1CC2CC(C1)CN([5*])C2', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1cc(C(=O)O)ccc1-n1cccc1 | {
"ESOL (logS)": -3.9344646,
"LogP": 2.4839200000000003,
"Molecular Weight": 201.225,
"QED": 0.8105801118898804
} | C12H11NO2 | ['[16*]c1ccc([16*])c(C)c1', '[6*]C(=O)O', '[9*]n1cccc1'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[9*]n1cccc1', '[16*]c1ccc([16*])c(C)c1', ['9', '16']]] |
CC(C)Cc1ccc(C(C)c2nnc3sc(Cc4ccccc4Nc4c(Cl)cccc4Cl)nn23)cc1 | {
"ESOL (logS)": -13.776197400000001,
"LogP": 8.177300000000004,
"Molecular Weight": 536.5320000000002,
"QED": 0.21733265929229412
} | C28H27Cl2N5S | ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', '[8*]C([8*])C', '[14*]c1nn2c([14*])nnc2s1', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl'] | [['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(Cl)cccc1Cl', ['5', '16']], ['[8*]C([8*])C', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[8*]CC(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16... |
CN[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1C.Cl | {
"ESOL (logS)": -6.019811,
"LogP": 2.006299999999999,
"Molecular Weight": 421.91,
"QED": 0.6640507932382553
} | C18H20ClN5O3S | ['[5*]NC', '[5*]N1C[C@H]([15*])[C@@H](C)C1', '[9*]n1cc([16*])c(=O)c2ccc([14*])nc21', '[6*]C(=O)O', '[14*]c1nccs1', 'Cl'] | [['[5*]N1C[C@H]([15*])[C@@H](C)C1', '[9*]n1cc([16*])c(=O)c2ccc([14*])nc21', ['5', '14']], ['[5*]NC', '[5*]N1C[C@H]([15*])[C@@H](C)C1', ['5', '15']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2ccc([14*])nc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2ccc([14*])nc21', '[14*]c1nccs1', ['9', '14']]] |
Cc1cc(C2CCC2)nc(N2CCC(O)C(O)C2)n1 | {
"ESOL (logS)": -3.1108987999999993,
"LogP": 0.9844199999999996,
"Molecular Weight": 263.341,
"QED": 0.8322971487366436
} | C14H21N3O2 | ['[14*]c1cc(C)nc([14*])n1', '[15*]C1CCC1', '[5*]N1CCC(O)C(O)C1'] | [['[5*]N1CCC(O)C(O)C1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[14*]c1cc(C)nc([14*])n1', '[15*]C1CCC1', ['14', '15']]] |
CC(=O)CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C | {
"ESOL (logS)": -5.597197600000001,
"LogP": 2.5444000000000004,
"Molecular Weight": 386.4880000000001,
"QED": 0.727520358019236
} | C23H30O5 | ['[6*]C(=O)CC(C)=O', '[15*][C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C'] | [['[6*]C(=O)CC(C)=O', '[15*][C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C', ['6', '15']]] |
CCCc1nnsc1C(=O)Nc1cnn(CC(=O)N(C)C)c1 | {
"ESOL (logS)": -6.3982308,
"LogP": 1.0275999999999998,
"Molecular Weight": 322.39400000000006,
"QED": 0.8571046372384905
} | C13H18N6O2S | ['[8*]CCC', '[14*]c1nnsc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nnsc1[14*]', ['6', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]CCC', '[14*]c1nnsc1[14*]', ['8', '14']]] |
CCc1cnc(NCc2nc(CSC)no2)nc1 | {
"ESOL (logS)": -6.592293399999999,
"LogP": 1.8970999999999998,
"Molecular Weight": 265.342,
"QED": 0.8542271278280146
} | C11H15N5OS | ['[8*]CC', '[14*]c1ncc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[11*]SC'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]SC', ['4', '11']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CC', '[14*]c1ncc([16*])cn1', ['8', '16']]] |
Cc1cn2c(CN(CCC#N)CCC(F)(F)F)c(C)nc2s1 | {
"ESOL (logS)": -8.3172034,
"LogP": 3.6807200000000027,
"Molecular Weight": 330.379,
"QED": 0.8114039055132244
} | C14H17F3N4S | ['[14*]c1c(C)nc2sc(C)cn12', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]CCC(F)(F)F'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1c(C)nc2sc(C)cn12', ['8', '14']]] |
Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(Cl)c3)n3c2CCO[C@H](C)C3)cc(C)n1 | {
"ESOL (logS)": -8.149179400000005,
"LogP": 5.7421400000000045,
"Molecular Weight": 451.8760000000002,
"QED": 0.5090403054036071
} | C22H21ClF3N3O2 | ['[16*]c1cc(C)nc(C)c1', '[14*]c1nc([14*])n2c1CCO[C@H](C)C2', '[16*]c1ccc([16*])c(Cl)c1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[14*]c1nc([14*])n2c1CCO[C@H](C)C2', '[16*]c1cc(C)nc(C)c1', ['14', '16']], ['[14*]c1nc([14*])n2c1CCO[C@H](C)C2', '[16*]c1ccc([16*])c(Cl)c1', ['14', '16']]] |
CCn1nnc2cc(C(=O)N(Cc3cccc(C)c3)C3CC3)ccc21 | {
"ESOL (logS)": -7.595007200000002,
"LogP": 3.564420000000003,
"Molecular Weight": 334.4230000000001,
"QED": 0.7166555598168731
} | C20H22N4O | ['[8*]CC', '[9*]n1nnc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(C)c1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nnc2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[9*]n1nnc2cc([16*])ccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
C=C1C[C@H]2[C@@H]3C=C(C(F)(F)F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O | {
"ESOL (logS)": -7.177875400000005,
"LogP": 5.283800000000005,
"Molecular Weight": 450.4970000000003,
"QED": 0.42406692500257087
} | C25H29F3O4 | ['[15*]C1([15*])C(=C)C[C@H]2[C@@H]3C=C(C(F)(F)F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C', '[3*]O[3*]', '[1*]C(C)=O', '[6*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1([15*])C(=C)C[C@H]2[C@@H]3C=C(C(F)(F)F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C', ['3', '4']], ['[6*]C(C)=O', '[15*]C1([15*])C(=C)C[C@H]2[C@@H]3C=C(C(F)(F)F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C', ['6', '15']]] |
O=C(O)c1ccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)o1 | {
"ESOL (logS)": -6.412781800000001,
"LogP": 3.1519000000000013,
"Molecular Weight": 326.3040000000001,
"QED": 0.740767384588673
} | C18H14O6 | ['[6*]C(=O)O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2c3c(c(=O)oc2c1)CCC3'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c3c(c(=O)oc2c1)CCC3', ['3', '16']], ['[6*]C(=O)O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccc(F)cc1N)CC(C)C | {
"ESOL (logS)": -11.744514400000002,
"LogP": 3.3536,
"Molecular Weight": 481.5720000000003,
"QED": 0.2844382825542701
} | C26H32FN5O3 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)C[C@@H](CC(C)C)C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1N'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[C@@H](CC(C)C)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@@H](CC(C)C)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1N', ['5', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', ... |
O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3cccc(F)c3)c2s1)NO | {
"ESOL (logS)": -11.935111600000003,
"LogP": 4.358500000000002,
"Molecular Weight": 431.4930000000001,
"QED": 0.21532948830774773
} | C20H22FN5O3S | ['[1*]C(=O)CCCCCCC(=O)NO', '[5*]N[5*]', '[14*]c1cc2ncnc([14*])c2s1', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CCCCCCC(=O)NO', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc2ncnc([14*])c2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc2ncnc([14*])c2s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']]] |
Fc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccco1)N2 | {
"ESOL (logS)": -4.231289000000001,
"LogP": 3.6631000000000027,
"Molecular Weight": 259.28,
"QED": 0.8482237859522471
} | C15H14FNO2 | ['[13*][C@H]1Nc2ccc(F)cc2[C@H]2OCC[C@H]21', '[14*]c1ccco1'] | [['[13*][C@H]1Nc2ccc(F)cc2[C@H]2OCC[C@H]21', '[14*]c1ccco1', ['13', '14']]] |
CC(C)CNCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1 | {
"ESOL (logS)": -10.047931,
"LogP": 4.933700000000003,
"Molecular Weight": 373.50000000000006,
"QED": 0.5142853767729697
} | C24H27N3O | ['[4*]CC(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(N)c([16*])c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(N)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc(N)c([16*])c1', '[1... |
O=C1CC(C(=O)NCC2CCCO2)C(c2ccc3c(c2)OCCO3)O1 | {
"ESOL (logS)": -5.3467114,
"LogP": 1.3571999999999993,
"Molecular Weight": 347.36700000000013,
"QED": 0.8282646955694195
} | C18H21NO6 | ['[13*]C1OC(=O)CC1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1OC(=O)CC1[15*]', ['6', '15']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[13*]C1OC(=O)CC1[15*]', '[16*]c1ccc2c(c1)OCCO2', ['13', '16']]] |
O=C(O)CC(NC(=O)c1cc(-c2ccccc2)nc(N2CCCCC2)n1)c1ccccc1Cl | {
"ESOL (logS)": -10.422561600000005,
"LogP": 4.733100000000005,
"Molecular Weight": 464.9530000000003,
"QED": 0.5243197251157032
} | C25H25ClN4O3 | ['[4*]C([8*])CC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1', '[5*]N1CCCCC1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])nc([14*])n1', ['6', '14']], ['[4*]C([8*])CC(=O)O', '[16*]c1ccccc1Cl', ['8', '16']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc... |
N#Cc1cccc(NC(=O)c2scnc2C2CC2)c1 | {
"ESOL (logS)": -5.3808622,
"LogP": 3.1444800000000006,
"Molecular Weight": 269.329,
"QED": 0.930411024964041
} | C14H11N3OS | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
COc1ccc(CNC(=O)COC(=O)c2[nH]nc3ccccc23)cc1OC | {
"ESOL (logS)": -8.0757164,
"LogP": 2.0532999999999992,
"Molecular Weight": 369.37700000000007,
"QED": 0.6181552144588959
} | C19H19N3O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]nc2ccccc12', '[3*]OC'] | [['[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*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]nc2... |
O=c1cc(-c2ccccc2)oc2c(I)c(O)c(I)c(O)c12 | {
"ESOL (logS)": -5.892056600000002,
"LogP": 4.080400000000002,
"Molecular Weight": 506.0330000000001,
"QED": 0.48886153748644046
} | C15H8I2O4 | ['[14*]c1cc(=O)c2c(O)c(I)c(O)c(I)c2o1', '[16*]c1ccccc1'] | [['[14*]c1cc(=O)c2c(O)c(I)c(O)c(I)c2o1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(Cl)ccc1OCc1cccc(C(N)=O)c1 | {
"ESOL (logS)": -6.407138600000001,
"LogP": 3.326320000000001,
"Molecular Weight": 275.735,
"QED": 0.9304355099524505
} | C15H14ClNO2 | ['[16*]c1ccc(Cl)cc1C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1C', ['3', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCC1.Cl | {
"ESOL (logS)": -13.783290600000004,
"LogP": 4.651900000000005,
"Molecular Weight": 559.1280000000003,
"QED": 0.29586685161322157
} | C29H35ClN2O5S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1ccccc1', '[3*]O[3*]', '[15*]C1CCCC1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc([16*]... |
CCS(=O)(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -6.941331000000002,
"LogP": 2.804100000000001,
"Molecular Weight": 457.5400000000002,
"QED": 0.7478308666418281
} | C17H26F3N3O4S2 | ['[12*]S(=O)(=O)CC', '[5*]N1CCC2(CC1)CCN([5*])CC2', '[4*]C[8*]', '[14*]c1nccs1', 'O=C(O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)CCN([5*])CC2', ['4', '5']], ['[5*]N1CCC2(CC1)CCN([5*])CC2', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccco1)NC(=O)c1ccco1 | {
"ESOL (logS)": -7.9008918,
"LogP": 2.9804000000000013,
"Molecular Weight": 366.3290000000001,
"QED": 0.5766579948973062
} | C19H14N2O6 | ['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[7*]=Cc1ccco1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1ccco1', ['7', '7']]] |
CC(C)CNC(=O)c1c(-c2ccc(COc3ccc(C#N)cc3)cc2)oc2ccccc12 | {
"ESOL (logS)": -11.061756400000004,
"LogP": 5.936280000000005,
"Molecular Weight": 424.5000000000001,
"QED": 0.3985363586418518
} | C27H24N2O3 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1oc2ccccc2c1[16*]', '[16*... |
N#Cc1cc(F)cc(N2CCn3cc(-c4ccccn4)nc3C2)c1 | {
"ESOL (logS)": -4.844857000000001,
"LogP": 2.9760800000000005,
"Molecular Weight": 319.3430000000001,
"QED": 0.728478871722815
} | C18H14FN5 | ['[16*]c1cc(F)cc(C#N)c1', '[5*]N1CCn2cc([14*])nc2C1', '[14*]c1ccccn1'] | [['[5*]N1CCn2cc([14*])nc2C1', '[16*]c1cc(F)cc(C#N)c1', ['5', '16']], ['[5*]N1CCn2cc([14*])nc2C1', '[14*]c1ccccn1', ['14', '14']]] |
Cc1noc(C)c1COc1ccccc1C(=O)NC1CC(=O)N(C)C1 | {
"ESOL (logS)": -6.426466800000001,
"LogP": 1.83094,
"Molecular Weight": 343.38300000000015,
"QED": 0.8952092312692791
} | C18H21N3O4 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC(=O)N(C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC(=O)N(C)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CN(CCCN1CCOCC1)Cc1nc(-c2ccccc2)no1 | {
"ESOL (logS)": -7.776852,
"LogP": 1.8906999999999996,
"Molecular Weight": 316.40500000000003,
"QED": 0.7774040294040235
} | C17H24N4O2 | ['[5*]N([5*])C', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
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