smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOc1ncccc1CNC(=O)Nc1c(C)cc(C)nc1C | {
"ESOL (logS)": -7.060235600000001,
"LogP": 3.1222600000000016,
"Molecular Weight": 314.38900000000007,
"QED": 0.8887679645998674
} | C17H22N4O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c(C)cc(C)nc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)nc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -9.109865800000001,
"LogP": 1.7255000000000003,
"Molecular Weight": 439.4840000000002,
"QED": 0.5803908871964021
} | C20H23F2N3O4S | ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
Cc1cc(C2=NCCCN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | {
"ESOL (logS)": -8.8834162,
"LogP": 3.7654200000000007,
"Molecular Weight": 476.96800000000013,
"QED": 0.2901483165400506
} | C25H25ClN6O2 | ['[14*]c1nc2c(C)cc(C3=NCCCN3)cc2[nH]1', '[16*]c1cc[nH]c(=O)c1[16*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1cccc(Cl)c1'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc[nH]c(=O)c1[16*]', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[14*]c1nc2c(C)cc(C3=NCCCN3)cc2[nH]1', '[16*]c1cc[nH]c(=O)c1[16*]', ['14', '16']]] |
O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)CC1(C2)N=C(c2cccnc2)NC1=O | {
"ESOL (logS)": -7.823259000000003,
"LogP": 2.6349,
"Molecular Weight": 529.5600000000003,
"QED": 0.36243074755682647
} | C30H23N7O3 | ['[1*]C(=O)C[8*]', '[9*]n1c(=O)n([9*])c2ccccc21', '[14*]c1ccccn1', '[5*]N[5*]', '[16*]c1ccc2c(c1)CC1(C2)N=C(c2cccnc2)NC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CC1(C2)N=C(c2cccnc2)NC1=O', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[9*]n1c(=O)n([9*])c2ccccc21', '[14*]c1ccccn1', ['9', '14']]] |
CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@... | {
"ESOL (logS)": -58.76188070000004,
"LogP": -6.2821299999998885,
"Molecular Weight": 2845.4229999999957,
"QED": 0.007297458421892202
} | C128H186N32O32S5 | ['[11*]SC', '[4*]CC[8*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)NCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)NCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*... |
COc1ccc(NC(=O)CSc2nccn2-c2ccccc2)c(OC)c1 | {
"ESOL (logS)": -9.129354200000002,
"LogP": 3.620300000000002,
"Molecular Weight": 369.4460000000001,
"QED": 0.6445504268230134
} | C19H19N3O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1ccnc1[14*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[... |
CN(c1ccccc1)c1ccccc1NCC(=O)N1CCOCC1 | {
"ESOL (logS)": -6.944430400000001,
"LogP": 2.7252,
"Molecular Weight": 325.41200000000015,
"QED": 0.9179796588547974
} | C19H23N3O2 | ['[5*]N([5*])C', '[16*]c1ccccc1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CC(=O)N/C(=C\c1ccoc1)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C | {
"ESOL (logS)": -10.598547800000002,
"LogP": 2.801400000000001,
"Molecular Weight": 461.55900000000025,
"QED": 0.4851514004048828
} | C24H35N3O6 | ['[1*]C(C)=O', '[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1ccoc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N([5*])C', '[4*][C@H](C=[7*])C(C)C', '[7*]=C(C)C(=O)O'] | [['[1*]C(C)=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C=[7*])C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C(=[7*])N[5*]', '[7*]=... |
Cc1cc2c(cc1Sc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C | {
"ESOL (logS)": -7.520823200000003,
"LogP": 5.588420000000005,
"Molecular Weight": 355.5030000000002,
"QED": 0.7796767733707964
} | C21H25NO2S | ['[16*]c1cc2c(cc1C)C(C)(C)CCC2(C)C', '[11*]S[11*]', '[14*]c1ccc([16*])cn1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[11*]S[11*]', '[14*]c1ccc([16*])cn1', ['11', '14']], ['[11*]S[11*]', '[16*]c1cc2c(cc1C)C(C)(C)CCC2(C)C', ['11', '16']]] |
COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2ccccc2C(F)(F)F)=NC1c1cccc(Cl)c1 | {
"ESOL (logS)": -12.321219200000003,
"LogP": 7.527300000000006,
"Molecular Weight": 595.9710000000001,
"QED": 0.23647173028260965
} | C29H24ClF6N3O2 | ['[3*]OC', '[1*]C(=O)C1=C(C)N([5*])C(N[5*])=NC1[13*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C1=C(C)N([5*])C(N[5*])=NC1[13*]', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[1*]C(=O)C1=C(C)N([5*])C(N[5*])=NC1[13*]', ['4', '5']], ['[4*]C[8*]', '[1*]C(=O)C1=C(C)N([5*])C(N[5*])=NC1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['... |
CC(C)(C)c1nc(CC(=O)Nc2ccc3c(c2)COC3)cs1 | {
"ESOL (logS)": -5.992601200000001,
"LogP": 3.652000000000002,
"Molecular Weight": 316.42600000000004,
"QED": 0.9400776362769515
} | C17H20N2O2S | ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[8*]C(C)(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
COc1ccc(OC)c(COC(=O)c2coc(Br)c2)c1 | {
"ESOL (logS)": -7.477442400000001,
"LogP": 3.4163000000000023,
"Molecular Weight": 341.1569999999999,
"QED": 0.7802805662954192
} | C14H13BrO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1coc(Br)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1coc(Br)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(NCC1CC1)C1CN(c2ccncn2)CC2OCCC21 | {
"ESOL (logS)": -4.8105266,
"LogP": 0.8440999999999994,
"Molecular Weight": 302.3780000000001,
"QED": 0.8926912414603461
} | C16H22N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1', '[5*]N1CC([15*])C2CCOC2C1', '[14*]c1ccncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC([15*])C2CCOC2C1', '[14*]c1ccncn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C2CCOC2C1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CCCCNS(=O)(=O)c1cccc(C(N)=O)c1 | {
"ESOL (logS)": -6.0834844,
"LogP": 0.8639000000000003,
"Molecular Weight": 256.32699999999994,
"QED": 0.7397872833092809
} | C11H16N2O3S | ['[4*]CCCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[6*]C(N)=O'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
COc1ccc(NC(=O)Nc2c(O)nc(C)c3c(OC)c(OC)c(OC)cc23)cc1 | {
"ESOL (logS)": -8.657414600000003,
"LogP": 3.927220000000003,
"Molecular Weight": 413.4300000000002,
"QED": 0.5614157622559628
} | C21H23N3O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc2c([16*])c(O)nc(C)c2c([16*])c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc2c([16*])c(O)nc(C)c2c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2c([16*])c(O)nc(C)c2c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2c([16*])c(O)nc... |
COc1ccc(CN2C(=O)C=CC2=O)cc1 | {
"ESOL (logS)": -3.9145148,
"LogP": 1.1202,
"Molecular Weight": 217.22400000000002,
"QED": 0.7126313719203439
} | C12H11NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1C(=O)C=CC1=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[10*]N1C(=O)C=CC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)N(C)c1ccc(NCC(=O)Nc2cccc(C)c2)cc1 | {
"ESOL (logS)": -7.048428600000001,
"LogP": 3.0283200000000017,
"Molecular Weight": 311.38500000000005,
"QED": 0.892004169540485
} | C18H21N3O2 | ['[1*]C(C)=O', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['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*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']]] |
CCC(NC(=O)C(CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1)C(=O)C(=O)NCCCN1CCOCC1 | {
"ESOL (logS)": -15.517941400000002,
"LogP": 2.6518000000000006,
"Molecular Weight": 564.7270000000002,
"QED": 0.22629057533026314
} | C32H44N4O5 | ['[1*]C(=O)C(=O)C([4*])CC', '[5*]N[5*]', '[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)C([4*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*... |
O=C(NCC[NH+]1CCCCC1)Nc1cccc(-c2nccs2)c1 | {
"ESOL (logS)": -6.459335,
"LogP": 2.0004,
"Molecular Weight": 331.46500000000003,
"QED": 0.7847778855226469
} | C17H23N4OS+ | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*][NH+]1CCCCC1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*][NH+]1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1nccs1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1ccc(C(C)=O)c(OC(=O)c2ccc(OC)c(OC)c2)c1 | {
"ESOL (logS)": -7.906629200000001,
"LogP": 3.1342000000000017,
"Molecular Weight": 330.33600000000007,
"QED": 0.46025932018727955
} | C18H18O6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['... |
C[C@H]([NH3+])[C@H](c1cc(Br)cs1)N(C)C[C@@H]1CCC[NH+]1C | {
"ESOL (logS)": -5.934124800000001,
"LogP": 0.7910000000000008,
"Molecular Weight": 348.35400000000016,
"QED": 0.8110164687444488
} | C14H26BrN3S+2 | ['[4*][C@@H]([8*])[C@H](C)[NH3+]', '[14*]c1cc(Br)cs1', '[5*]N([5*])C', '[4*]C[8*]', '[13*][C@@H]1CCC[NH+]1C'] | [['[4*][C@@H]([8*])[C@H](C)[NH3+]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1CCC[NH+]1C', ['8', '13']], ['[4*][C@@H]([8*])[C@H](C)[NH3+]', '[14*]c1cc(Br)cs1', ['8', '14']]] |
Cc1cc(C)c(NC(=O)CNC(=O)Nc2cc(C)on2)c(C)c1 | {
"ESOL (logS)": -5.980580600000001,
"LogP": 2.6684800000000006,
"Molecular Weight": 316.36100000000005,
"QED": 0.8076544809264463
} | C16H20N4O3 | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc(C)on1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']]] |
O=C1C(Nc2ncccn2)CCCN1c1ccccc1Cl | {
"ESOL (logS)": -5.331768,
"LogP": 2.7375000000000007,
"Molecular Weight": 302.765,
"QED": 0.9469145916801773
} | C15H15ClN4O | ['[10*]N1CCCC([15*])C1=O', '[5*]N[5*]', '[14*]c1ncccn1', '[16*]c1ccccc1Cl'] | [['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', ['5', '15']], ['[10*]N1CCCC([15*])C1=O', '[16*]c1ccccc1Cl', ['10', '16']]] |
Fc1ccc(C2CC(c3ccc(F)cc3)C3C(=NOCc4ccccc4)C2C(c2ccc(F)cc2)NC3c2ccc(F)cc2)cc1 | {
"ESOL (logS)": -14.529491,
"LogP": 9.405100000000001,
"Molecular Weight": 620.6900000000003,
"QED": 0.14532653958003294
} | C39H32F4N2O | ['[16*]c1ccc(F)cc1', '[3*]ON=C1C2C([15*])CC([15*])C1C([13*])NC2[13*]', '[16*]c1ccc(F)cc1', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[3*]ON=C1C2C([15*])CC([15*])C1C([13*])NC2[13*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[3*]ON=C1C2C([15*])CC([15*])C1C([13*])NC2[13*]', '[16*]c1ccc(F)cc1', ['13', '16']], ['[3*]ON=C1C2C([15*])CC([15*])C1C([13*])NC2[13*]', '[16*]c1ccc(F)cc1', ['13', '16']], ['[3*]ON=C1C2C([15*])CC([... |
CO[C@@H]1CCC(=O)c2c([C@@H]3CCC(=O)c4c(O)cccc43)ccc(O)c21 | {
"ESOL (logS)": -5.481019200000002,
"LogP": 3.8702000000000027,
"Molecular Weight": 352.3860000000001,
"QED": 0.8570506456417618
} | C21H20O5 | ['CO[C@@H]1CCC(=O)c2c([C@@H]3CCC(=O)c4c(O)cccc43)ccc(O)c21'] | [] |
Cc1nonc1NC(=O)CSc1nc2c(C)cccc2cc1C#N | {
"ESOL (logS)": -6.1635416,
"LogP": 2.8371200000000014,
"Molecular Weight": 339.38000000000005,
"QED": 0.7285961941015334
} | C16H13N5O2S | ['[14*]c1nonc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2c(C)cccc2cc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nonc1C', ['5', '14']], ['[11*]S[11*]', '[14*]c1nc2c(C)cccc2cc1C#N', ['11', '14']]] |
COc1ccc(OC)c(Nc2ncnc(N3CCCCC3C)c2N)c1 | {
"ESOL (logS)": -7.090264200000002,
"LogP": 3.1984000000000012,
"Molecular Weight": 343.43100000000015,
"QED": 0.8619548912281203
} | C18H25N5O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N1CCCCC1C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N1CCCCC1C', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
CC(C)(Cc1ccc(N)cc1)NCC(O)CON=C(C1CC1)C1CC1 | {
"ESOL (logS)": -10.575809400000002,
"LogP": 2.7330000000000005,
"Molecular Weight": 345.4870000000002,
"QED": 0.3459931469798242
} | C20H31N3O2 | ['[4*]C(C)(C)C[8*]', '[16*]c1ccc(N)cc1', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]ON=C(C1CC1)C1CC1'] | [['[3*]ON=C(C1CC1)C1CC1', '[4*]CC(O)C[4*]', ['3', '4']], ['[4*]C(C)(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C[8*]', '[16*]c1ccc(N)cc1', ['8', '16']]] |
CC(OCC1CCCO1)C(=O)N(Cc1ccccc1)c1ccccn1 | {
"ESOL (logS)": -8.881929600000001,
"LogP": 3.198900000000002,
"Molecular Weight": 340.42300000000006,
"QED": 0.7765998300268525
} | C20H24N2O3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1ccccn1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8',... |
CCOc1ccc(NC(=O)[C@H]2C[C@@H](P(=O)(OCC)OCC)N(C)O2)cc1 | {
"ESOL (logS)": -10.416158000000001,
"LogP": 3.2517000000000023,
"Molecular Weight": 386.3850000000001,
"QED": 0.6520850826407846
} | C17H27N2O6P | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[3*]OP(=O)(O[3*])[C@@H]1C[C@H]([13*])ON1C', '[4*]CC', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])[C@@H]1C[C@H]([13*])ON1C', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O[3*])[C@@H]1C[C@H]([13*])ON1C', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16'... |
O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc2c3c(c(=O)[nH]c2c1)CCC3 | {
"ESOL (logS)": -8.046688800000005,
"LogP": 4.865000000000004,
"Molecular Weight": 394.4740000000003,
"QED": 0.5189577183847922
} | C26H22N2O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc2c3c(c(=O)[nH]c2c1)CCC3'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c3c(c(=O)[nH]c2c1)CCC3', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CCC(CC)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2cccc(OC)c2)CC1 | {
"ESOL (logS)": -11.912379800000004,
"LogP": 3.6004000000000014,
"Molecular Weight": 483.5690000000003,
"QED": 0.39163937969689433
} | C25H33N5O5 | ['[4*]C(CC)CC', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C(CC)CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['5', '16']], ['[5*]N[5*]'... |
C=CCN(CC=C)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21.Cl.Cl | {
"ESOL (logS)": -13.065871400000006,
"LogP": 4.573300000000006,
"Molecular Weight": 451.4020000000001,
"QED": 0.32846806505003884
} | C21H28Cl2N6O | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]CC=C', '[4*]CCCC[8*]', '[9*]n1cnc2c(O)nc([14*])nc21', '[5*]N[5*]', '[16*]c1ccccc1', 'Cl', 'Cl'] | [['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c(O)nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CCCC[8*]', '[9*]n1cnc2c(O)nc([14*])nc21', ['8', '9']]] |
CC(=O)Oc1ccc2ccccc2c1C(NC(=O)Cc1ccccc1)c1ccccc1 | {
"ESOL (logS)": -9.839249000000002,
"LogP": 5.213400000000004,
"Molecular Weight": 409.48500000000007,
"QED": 0.3511583933572754
} | C27H23NO3 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', '[4*]C([8*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[16*]c1ccc2ccccc2c1[16*]', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C[8*]',... |
Cc1cccc2c1cnn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 | {
"ESOL (logS)": -8.677608400000002,
"LogP": 6.650120000000003,
"Molecular Weight": 444.8440000000001,
"QED": 0.3713805477169122
} | C22H16ClF3N4O | ['[9*]n1ncc2c(C)cccc21', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']], ['[9*]n1ncc2c(C)cccc21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1ccc(C(=O)N2CCCC(C(C)(C)C)CC2)nn1 | {
"ESOL (logS)": -4.610017000000001,
"LogP": 2.773600000000001,
"Molecular Weight": 291.395,
"QED": 0.8404768840714153
} | C16H25N3O2 | ['[3*]OC', '[14*]c1ccc([14*])nn1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])CC1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])CC1', ['1', '5']], ['[3*]OC', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[8*]C(C)(C)C', '[5*]N1CCCC([15*])CC1', ['8', '15']]] |
COC(=O)c1ccnc(NCc2ccc(F)cc2)c1 | {
"ESOL (logS)": -5.7338836,
"LogP": 2.6194000000000006,
"Molecular Weight": 260.268,
"QED": 0.8584659538774898
} | C14H13FN2O2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC[C@H](C)C1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | {
"ESOL (logS)": -14.524042600000008,
"LogP": 5.521200000000009,
"Molecular Weight": 914.1430000000003,
"QED": 0.1945803401882086
} | C50H75NO14 | ['[8*][C@@H](C)CC', '[13*]C1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\\C)[C@@H]([15*])[C@@H](C)/C=C/C=C3\\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2', '[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([15*])[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@H]([15*])[C@H](C)O1', '[3*]OC', '[5*]N[5*]', '[1... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([15*])[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@H]([15*])[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*]C1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\\C)[C@@H]([15*])[C@@H](C)/C=C/C=C3\\CO[C@@H]4[C@H](O)C(C)... |
COc1cccc2cc(C(=O)N(Cc3ccccc3F)C[C@H]3CCCO3)c(=O)oc12 | {
"ESOL (logS)": -8.870982800000002,
"LogP": 3.762100000000003,
"Molecular Weight": 411.42900000000026,
"QED": 0.5779441651415765
} | C23H22FNO5 | ['[3*]OC', '[16*]c1cc2cccc([16*])c2oc1=O', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[4*]C[8*]', '[13*][C@H]1CCCO1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2cccc([16*])c2oc1=O', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2cccc([16*])c2oc1=O', ['6', '16']], ['[4*]C[8*]', '[13*][C@H]1CCCO1', ['8', '13']], ['[4*]C[... |
CCN(C)c1ccc(C(=O)OCC2CCCO2)cc1 | {
"ESOL (logS)": -6.4701444,
"LogP": 2.4785000000000004,
"Molecular Weight": 263.33699999999993,
"QED": 0.7650201443733958
} | C15H21NO3 | ['[4*]CC', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=N)c4cccc(Cl)c4)cn3C)cn2C)nc1C(=O)NCCCN(C)C | {
"ESOL (logS)": -17.0757019,
"LogP": 5.685670000000005,
"Molecular Weight": 680.2789999999998,
"QED": 0.06573684072062971
} | C33H42ClN9O3S | ['[8*]CCC(C)C', '[14*]c1nc([14*])c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]NC(=N)c1cccc(Cl)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])cn1C', ['5', '... |
Cc1cc(NC(=O)C(C)SCC(=O)Nc2nnc(CC(C)C)s2)no1 | {
"ESOL (logS)": -9.198803400000001,
"LogP": 2.7319200000000006,
"Molecular Weight": 383.49900000000014,
"QED": 0.7209144477455275
} | C15H21N5O3S2 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]CC(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC(C)C', '[14*]c1nnc([1... |
COC[C@@H](N)C(=O)NCc1ccc(C(F)(F)F)cc1.Cl | {
"ESOL (logS)": -6.2306308,
"LogP": 1.7171000000000003,
"Molecular Weight": 312.719,
"QED": 0.8698645020353024
} | C12H16ClF3N2O2 | ['[3*]OC', '[1*]C(=O)[C@H](N)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', 'Cl'] | [['[1*]C(=O)[C@H](N)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)[C@H](N)C[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=S(=O)(c1ccc2ncn(O)c2c1)N1CCOCC1 | {
"ESOL (logS)": -2.8000507999999997,
"LogP": 0.2945,
"Molecular Weight": 283.309,
"QED": 0.8009982003759758
} | C11H13N3O4S | ['[12*]S(=O)(=O)c1ccc2ncn(O)c2c1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc2ncn(O)c2c1', ['5', '12']]] |
Nc1nc(O)c2nnn(C3CC(O)C(CO)C3)c2n1 | {
"ESOL (logS)": -1.3652601999999994,
"LogP": -1.1866000000000005,
"Molecular Weight": 266.26099999999997,
"QED": 0.5311097074426229
} | C10H14N6O3 | ['[9*]n1nnc2c(O)nc(N)nc21', '[15*]C1CC([15*])C(O)C1', '[8*]CO'] | [['[8*]CO', '[15*]C1CC([15*])C(O)C1', ['8', '15']], ['[9*]n1nnc2c(O)nc(N)nc21', '[15*]C1CC([15*])C(O)C1', ['9', '15']]] |
Cc1ccc(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)cc1F | {
"ESOL (logS)": -5.2740118,
"LogP": 2.0562199999999997,
"Molecular Weight": 341.3860000000001,
"QED": 0.8586238409290828
} | C19H20FN3O2 | ['[16*]c1ccc(C)c(F)c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(F)c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCCCCC(=O)NC1=NCCS1 | {
"ESOL (logS)": -4.902894399999999,
"LogP": 1.7856999999999998,
"Molecular Weight": 200.30699999999996,
"QED": 0.7028419977023519
} | C9H16N2OS | ['[1*]C(=O)CCCCC', '[5*]NC1=NCCS1'] | [['[1*]C(=O)CCCCC', '[5*]NC1=NCCS1', ['1', '5']]] |
CNC(=S)C1CCCc2cc(C)cnc21 | {
"ESOL (logS)": -3.2328478,
"LogP": 2.35672,
"Molecular Weight": 220.34099999999998,
"QED": 0.7354406344922843
} | C12H16N2S | ['CNC(=S)C1CCCc2cc(C)cnc21'] | [] |
O=c1oc(COc2ccc(Cl)cc2Cl)nc2ccc(Cl)cc12 | {
"ESOL (logS)": -6.9850064000000005,
"LogP": 4.727200000000002,
"Molecular Weight": 356.59200000000004,
"QED": 0.6807128380086102
} | C15H8Cl3NO3 | ['[14*]c1nc2ccc(Cl)cc2c(=O)o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', ['3', '16']], ['[4*]C[8*]', '[14*]c1nc2ccc(Cl)cc2c(=O)o1', ['8', '14']]] |
O=C(O)[C@H](Cc1ccc(N2CCCC2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 | {
"ESOL (logS)": -9.484338400000002,
"LogP": 2.1164999999999994,
"Molecular Weight": 449.50700000000023,
"QED": 0.6420543873654839
} | C25H27N3O5 | ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)CC[C@H]1[13*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)CC[C@H]1[13*]', ['6', '13']], ['[8*]C[8*]', '[10*]N1C(=O)CC[C@H]1[13*]', ['8', '10']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', ... |
O=C(CCC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1)OCCN1C(=O)c2ccccc2S1(=O)=O | {
"ESOL (logS)": -8.335816800000002,
"LogP": 2.4777000000000005,
"Molecular Weight": 487.55900000000025,
"QED": 0.5649729360414472
} | C22H21N3O6S2 | ['[1*]C(=O)CCC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1', '[3*]O[3*]', '[4*]CC[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O'] | [['[1*]C(=O)CCC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O', ['8', '10']]] |
Nc1cccc2c1nc(-c1ccccc1Cl)n2CCCO | {
"ESOL (logS)": -6.367436400000002,
"LogP": 3.321300000000002,
"Molecular Weight": 301.7770000000001,
"QED": 0.7266020009878876
} | C16H16ClN3O | ['[9*]n1c([14*])nc2c(N)cccc21', '[16*]c1ccccc1Cl', '[8*]CCCO'] | [['[8*]CCCO', '[9*]n1c([14*])nc2c(N)cccc21', ['8', '9']], ['[9*]n1c([14*])nc2c(N)cccc21', '[16*]c1ccccc1Cl', ['14', '16']]] |
CCCCCCCC(C(=O)CS)C(=O)N[C@@H](CCCC)C(=O)NC(=O)C(CC(C)C)NCC | {
"ESOL (logS)": -18.648077000000004,
"LogP": 3.804000000000002,
"Molecular Weight": 485.73500000000035,
"QED": 0.12653494028194906
} | C25H47N3O4S | ['[1*]C(=O)C(CCCCCCC)C(=O)CS', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[4*]CC'] | [['[1*]C(=O)C(CCCCCCC)C(=O)CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']]] |
N#Cc1cccc(C(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)c1 | {
"ESOL (logS)": -6.849801200000002,
"LogP": 3.6379800000000024,
"Molecular Weight": 347.3990000000001,
"QED": 0.7539224170577913
} | C19H13N3O2S | ['[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', '[16*]c1ccccc1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']], ['[6*]C(N)=O', '[14*]c1cc([16*])c([14*])s1', ['6', '16']], ['[14*]c1cc([16*])c([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
NCCc1c[nH]c2ccc(CCC3NC(=O)N(Cc4ccccc4)C3=O)cc12 | {
"ESOL (logS)": -8.673101,
"LogP": 2.7223000000000015,
"Molecular Weight": 376.46000000000004,
"QED": 0.5538344189408353
} | C22H24N4O2 | ['[8*]CCN', '[16*]c1ccc2[nH]cc([16*])c2c1', '[8*]CC[8*]', '[10*]N1C(=O)NC([13*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1C(=O)NC([13*])C1=O', ['8', '10']], ['[8*]CC[8*]', '[10*]N1C(=O)NC([13*])C1=O', ['8', '13']], ['[8*]CCN', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc2c(s1)[C@H](N(C)C(=O)[C@@H]1COc3ccc(F)cc3C1)CCC2 | {
"ESOL (logS)": -5.607778400000003,
"LogP": 3.6777200000000025,
"Molecular Weight": 360.4540000000002,
"QED": 0.8204705305661347
} | C19H21FN2O2S | ['[5*]N(C)[C@@H]1CCCc2nc(C)sc21', '[1*]C([6*])=O', '[15*][C@@H]1COc2ccc(F)cc2C1'] | [['[1*]C([6*])=O', '[5*]N(C)[C@@H]1CCCc2nc(C)sc21', ['1', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1COc2ccc(F)cc2C1', ['6', '15']]] |
CC(C)Cn1cc[nH]c1=NC(=O)c1cc(Br)c[nH]1 | {
"ESOL (logS)": -5.176791599999999,
"LogP": 2.3038999999999996,
"Molecular Weight": 311.18299999999994,
"QED": 0.8972890016508985
} | C12H15BrN4O | ['[8*]CC(C)C', '[6*]C(=O)N=c1[nH]ccn1[9*]', '[14*]c1cc(Br)c[nH]1'] | [['[6*]C(=O)N=c1[nH]ccn1[9*]', '[14*]c1cc(Br)c[nH]1', ['6', '14']], ['[8*]CC(C)C', '[6*]C(=O)N=c1[nH]ccn1[9*]', ['8', '9']]] |
COc1cccc(N2CCN(CCCCNC(=O)c3ccccn3)CC2)n1 | {
"ESOL (logS)": -8.733669800000001,
"LogP": 1.8173999999999997,
"Molecular Weight": 369.46900000000005,
"QED": 0.7159772051030179
} | C20H27N5O2 | ['[3*]OC', '[14*]c1cccc([14*])n1', '[5*]N1CCN([5*])CC1', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cccc([14*])n1', ['3', '14']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
CC(CO)NC(=O)c1ccc(Br)cc1Cl | {
"ESOL (logS)": -5.004124999999999,
"LogP": 2.2131,
"Molecular Weight": 292.55999999999995,
"QED": 0.8972409496069178
} | C10H11BrClNO2 | ['[4*]C(C)CO', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1Cl', ['6', '16']]] |
CC1CCCC(NC(=O)COC(=O)c2cn(C)c3ccccc23)C1C | {
"ESOL (logS)": -6.6570018000000015,
"LogP": 3.2760000000000025,
"Molecular Weight": 342.439,
"QED": 0.8676214044171665
} | C20H26N2O3 | ['[15*]C1CCCC(C)C1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12'] | [['[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*]', '[15*]C1CCCC(C)C1C', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12', ['6', '16']]] |
CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(N)=O | {
"ESOL (logS)": -14.487913600000006,
"LogP": -0.053699999999992865,
"Molecular Weight": 596.7330000000003,
"QED": 0.07934069733946808
} | C30H44N8O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[4*][C@@H](C)C(N)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]',... |
CCn1cc(NC(C)c2cccc(F)c2)ccc1=O | {
"ESOL (logS)": -6.153586400000002,
"LogP": 3.1804000000000014,
"Molecular Weight": 260.312,
"QED": 0.9157139337462046
} | C15H17FN2O | ['[8*]CC', '[9*]n1cc([16*])ccc1=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccc(F)c1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])ccc1=O', ['5', '16']], ['[8*]CC', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[4*]C([8*])C', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccncc1 | {
"ESOL (logS)": -7.017077800000001,
"LogP": 3.001500000000001,
"Molecular Weight": 330.34400000000005,
"QED": 0.7243884023918269
} | C15H11FN4O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
OC1CCNC12CCCC2 | {
"ESOL (logS)": -0.8631687999999997,
"LogP": 0.6534,
"Molecular Weight": 141.21399999999997,
"QED": 0.5189799540164413
} | C8H15NO | ['OC1CCNC12CCCC2'] | [] |
CCOC(=O)COc1ccc(CNC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1 | {
"ESOL (logS)": -12.004693600000003,
"LogP": 2.2088,
"Molecular Weight": 520.5080000000003,
"QED": 0.3460488791973529
} | C25H27F3N4O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[8*]C[C@@H](N)CC(=O)N1N=CCC1[13*]', '[16*]c1cc(F)c(F)cc1F'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[8*]C[C@@H](N)CC(=O)N1N=CCC1[13*]', [... |
CC(NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1cccs1 | {
"ESOL (logS)": -5.861803399999999,
"LogP": 2.4044999999999996,
"Molecular Weight": 313.382,
"QED": 0.7764582153736476
} | C16H15N3O2S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1n[nH]c(=O)c2ccccc12', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1cccs1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1n[nH]c(=O)c2ccccc12', ['8', '14']]] |
Nc1cnc(-c2ccc(-c3ccccc3Oc3cc(N4CCC4)ncn3)cc2F)cn1 | {
"ESOL (logS)": -8.305861800000002,
"LogP": 4.324300000000004,
"Molecular Weight": 414.44400000000013,
"QED": 0.5199155606064628
} | C23H19FN6O | ['[14*]c1cnc(N)cn1', '[16*]c1ccc([16*])c(F)c1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[14*]c1cc([14*])ncn1', '[5*]N1CCC1'] | [['[3*]O[3*]', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[14*]c1cnc(N)cn1', '[16*]c1ccc([16*])c(F)c1', ['14', '16']], ['[16*]c1ccc([16*])c(F)c1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
O=C(Nc1cnn(-c2ccccc2F)c1)c1ccc(-n2cncn2)cc1 | {
"ESOL (logS)": -6.2896862,
"LogP": 2.8444000000000003,
"Molecular Weight": 348.341,
"QED": 0.61511613763563
} | C18H13FN6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1F', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1F', ['9', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)N(C)C | {
"ESOL (logS)": -6.105798000000002,
"LogP": 3.6640200000000025,
"Molecular Weight": 322.8170000000001,
"QED": 0.9370661457645467
} | C15H15ClN2O2S | ['[14*]c1cc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)c([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
CC(NC(=O)NCc1cccc(Cl)c1)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -7.885929000000001,
"LogP": 2.844100000000001,
"Molecular Weight": 345.8300000000001,
"QED": 0.7530717310227305
} | C18H20ClN3O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[4*]... |
Cc1cnc(OCC(N)C(C)C)nc1-c1cccs1 | {
"ESOL (logS)": -6.675477200000001,
"LogP": 2.8756200000000014,
"Molecular Weight": 277.39300000000003,
"QED": 0.9125525660396532
} | C14H19N3OS | ['[14*]c1ncc(C)c([14*])n1', '[3*]O[3*]', '[4*]CC(N)C(C)C', '[14*]c1cccs1'] | [['[3*]O[3*]', '[4*]CC(N)C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc(C)c([14*])n1', ['3', '14']], ['[14*]c1ncc(C)c([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
O=c1[nH]c(-c2cc(Cl)ccc2O)nc2ccccc12 | {
"ESOL (logS)": -3.7986172000000007,
"LogP": 2.9491000000000005,
"Molecular Weight": 272.69100000000003,
"QED": 0.7156631217965165
} | C14H9ClN2O2 | ['[14*]c1nc2ccccc2c(=O)[nH]1', '[16*]c1cc(Cl)ccc1O'] | [['[14*]c1nc2ccccc2c(=O)[nH]1', '[16*]c1cc(Cl)ccc1O', ['14', '16']]] |
CCCn1nc(C(=O)Nc2ccccc2N2C[C@H](C)O[C@@H](C)C2)ccc1=O | {
"ESOL (logS)": -6.961904600000001,
"LogP": 2.5192000000000005,
"Molecular Weight": 370.45300000000015,
"QED": 0.8751706998188264
} | C20H26N4O3 | ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1C[C@H](C)O[C@@H](C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1C[C@H](C)O[C@@H](C)C1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']]] |
CC[C@@H](C)C(NC(=O)OC(C)(C)C)c1cn([C@@H](CCC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1 | {
"ESOL (logS)": -12.466791200000003,
"LogP": 4.632300000000004,
"Molecular Weight": 608.7810000000001,
"QED": 0.3131480467402649
} | C30H52N6O7 | ['[4*]C([8*])[C@H](C)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[9*]n1cc([14*])nn1', '[1*]C(=O)CC[C@H]([8*])C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[C@H]([8*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[C@H]([8*])C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], [... |
CC(=O)NCCNc1nc2c(C)cc(C)cc2n1Cc1nc(C)ccc1O | {
"ESOL (logS)": -7.639038400000002,
"LogP": 2.658460000000001,
"Molecular Weight": 367.45300000000015,
"QED": 0.5827004775556301
} | C20H25N5O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[9*]n1c([14*])nc2c(C)cc(C)cc21', '[8*]C[8*]', '[14*]c1nc(C)ccc1O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])nc2c(C)cc(C)cc21', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c(C)cc(C)cc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc(C)ccc1O', ['8', '14']]] |
Cn1cc(NCc2ccc(Br)cc2)ccc1=O | {
"ESOL (logS)": -5.352353800000001,
"LogP": 2.759900000000001,
"Molecular Weight": 293.16400000000004,
"QED": 0.9438652046633376
} | C13H13BrN2O | ['[16*]c1ccc(=O)n(C)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(=O)n(C)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
C#CCCOC(=O)CCC(=O)c1ccc(F)cc1F | {
"ESOL (logS)": -7.3040526,
"LogP": 2.494200000000001,
"Molecular Weight": 266.243,
"QED": 0.3437017034643648
} | C14H12F2O3 | ['[4*]CCC#C', '[3*]O[3*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)CCC([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC#C', ['3', '4']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']]] |
O=C(CCNC(=O)c1cnns1)Nc1ccccn1 | {
"ESOL (logS)": -5.1670868,
"LogP": 0.6916999999999999,
"Molecular Weight": 277.309,
"QED": 0.8378129591802195
} | C11H11N5O2S | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnns1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnns1', ['6', '14']]] |
CCC(Nc1ccc(C)c(C)c1)C(=O)Nc1nnc(C)s1 | {
"ESOL (logS)": -7.039710600000001,
"LogP": 3.2925600000000017,
"Molecular Weight": 304.41900000000004,
"QED": 0.8892173371021688
} | C15H20N4OS | ['[1*]C(=O)C([4*])CC', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[14*]c1nnc(C)s1'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']]] |
CSc1ccc(NC(=O)Nc2ccnc3ccccc23)cc1 | {
"ESOL (logS)": -6.546683800000001,
"LogP": 4.6007000000000025,
"Molecular Weight": 309.39400000000006,
"QED": 0.6951457478467993
} | C17H15N3OS | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccnc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccnc2ccccc12', ['5', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
N[C@@H](Cn1c(=O)c(-c2ccc(CO)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1 | {
"ESOL (logS)": -10.243209200000003,
"LogP": 4.0755000000000035,
"Molecular Weight": 513.4910000000002,
"QED": 0.36475786443082364
} | C27H23F4N3O3 | ['[8*]C[C@@H]([8*])N', '[9*]n1cc([16*])c(=O)n([9*])c1=O', '[16*]c1ccc([16*])cc1', '[8*]CO', '[8*]C[8*]', '[16*]c1cccc(F)c1[16*]', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[8*]C[C@@H]([8*])N', '[9*]n1cc([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[C@@H]([8*])N', '[16*]c1ccccc1', ['8', '16']], ['[8*]CO', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc(F)c1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc(... |
COC(=O)NC1(C(=O)Nc2ccc(-c3cc[nH]n3)cc2)CCCC1 | {
"ESOL (logS)": -6.064826400000001,
"LogP": 2.684,
"Molecular Weight": 328.3720000000002,
"QED": 0.8037453915714892
} | C17H20N4O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc[nH]n1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[14*]c1cc[nH]n1', '[16*]c1ccc([... |
Cc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)s1 | {
"ESOL (logS)": -11.026175800000004,
"LogP": 6.066600000000005,
"Molecular Weight": 405.5190000000002,
"QED": 0.5180322804836455
} | C24H23NO3S | ['[16*]c1ccc([16*])c(C)c1', '[8*]CCC(=O)O', '[14*]c1ccc([14*])s1', '[16*]c1ccc([16*])c(C#N)c1', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C#N)c1', ['3', '16']], ['[8*]CCC(=O)O', '[16*]c1ccc([16*])c(C)c1', ['8', '16']], ['[14*]c1ccc([14*])s1', '[16*]c1ccc([16*])c(C)c1', ['14', '16']], ['[14*]c1ccc([14*])s1', '[16*]c1ccc([16*])c(C#N)c1', ['14', '16']]] |
COc1ccc(NC(=O)Nc2ncccc2C)cc1 | {
"ESOL (logS)": -5.2420672,
"LogP": 3.042620000000001,
"Molecular Weight": 257.293,
"QED": 0.8878777889609117
} | C14H15N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ncccc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
COC(=O)c1nc(Sc2cccc(OC)c2)n(COCCOC(C)=O)n1 | {
"ESOL (logS)": -9.314613000000001,
"LogP": 1.7617,
"Molecular Weight": 381.41000000000025,
"QED": 0.47473134429136316
} | C16H19N3O6S | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1nc([14*])nc1[14*]', '[11*]S[11*]', '[16*]c1cccc([16*])c1', '[3*]OC', '[3*]OC[8*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC[8*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])nc1[14*]', ['6', '14']], ['[3*]OC[8*]', '[9*]n1nc([14*])nc1[14*]', ['8'... |
CC(C)c1nc(C(C)NC(=O)c2cnn(C)c2-n2cccc2)cs1 | {
"ESOL (logS)": -7.274898200000002,
"LogP": 3.2817000000000016,
"Molecular Weight": 343.456,
"QED": 0.773030137937226
} | C17H21N5OS | ['[8*]C(C)C', '[14*]c1csc([14*])n1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '16']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1csc([14*])n1', ['8', '14']], ['[9*]n1cccc1', '[14*]c1c([16*])cnn1C', ['9', '14']]] |
OCC[C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3 | {
"ESOL (logS)": -5.035434600000002,
"LogP": 3.3861000000000026,
"Molecular Weight": 308.4180000000001,
"QED": 0.794472513835047
} | C18H28O4 | ['[8*]CCO', '[15*][C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3'] | [['[8*]CCO', '[15*][C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3', ['8', '15']]] |
O=C(N[C@H](Cc1ccccc1)C(=O)O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 | {
"ESOL (logS)": -8.1609998,
"LogP": 2.0709,
"Molecular Weight": 381.3440000000001,
"QED": 0.24742710000667031
} | C19H15N3O6 | ['[1*]C(=O)C([6*])=O', '[5*]N[5*]', '[4*][C@H](C[8*])C(=O)O', '[16*]c1ccccc1', '[16*]c1c[nH]c2ccc([N+](=O)[O-])cc12'] | [['[1*]C(=O)C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([6*])=O', '[16*]c1c[nH]c2ccc([N+](=O)[O-])cc12', ['6', '16']], ['[4*][C@H](C[8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1ccccc1Cl)c1cnn2ccc(-c3ccccc3)cc12 | {
"ESOL (logS)": -7.043801000000001,
"LogP": 4.907000000000003,
"Molecular Weight": 347.80500000000006,
"QED": 0.5721991688992507
} | C20H14ClN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[16*]c1ccn2ncc([16*])c2c1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccn2ncc([16*])c2c1', ['6', '16']], ['[16*]c1ccn2ncc([16*])c2c1', '[16*]c1ccccc1', ['16', '16']]] |
COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1C(F)(F)F | {
"ESOL (logS)": -11.892697000000004,
"LogP": 4.511200000000004,
"Molecular Weight": 496.55500000000035,
"QED": 0.3501195593197936
} | C23H27F3N4O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CCCC[4*]', '[5*]N(C)C', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)CCCC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C... |
COC(=O)c1ccccc1C(=O)Nc1nnc(-c2cc(C)nn2C)o1 | {
"ESOL (logS)": -5.467202,
"LogP": 1.8174199999999998,
"Molecular Weight": 341.32700000000006,
"QED": 0.7201926252839307
} | C16H15N5O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[14*]c1cc(C)nn1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1cc(C)nn1C', ['14', '14']]] |
COc1ccc(C2OC(=O)CC2C(=O)NC(C)C)cc1 | {
"ESOL (logS)": -5.3385039999999995,
"LogP": 1.8239999999999998,
"Molecular Weight": 277.32,
"QED": 0.8526583795427694
} | C15H19NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[13*]C1OC(=O)CC1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1OC(=O)CC1[15*]', ['6', '15']], ['[13*]C1OC(=O)CC1[15*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
Cc1cnc(SCC[C@H]2CCCC2=O)nc1 | {
"ESOL (logS)": -5.6622526,
"LogP": 2.636420000000001,
"Molecular Weight": 236.33999999999997,
"QED": 0.5951424575220944
} | C12H16N2OS | ['[14*]c1ncc(C)cn1', '[11*]S[11*]', '[4*]CC[8*]', '[15*][C@H]1CCCC1=O'] | [['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[15*][C@H]1CCCC1=O', ['8', '15']], ['[11*]S[11*]', '[14*]c1ncc(C)cn1', ['11', '14']]] |
CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -14.827105200000005,
"LogP": 6.923080000000006,
"Molecular Weight": 756.7040000000004,
"QED": 0.15489207315437087
} | C37H34F6N6O5 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cncc([16*])c1', '[16*]c1ccc(C#N)cc1', '[3*]OC', '[8*]C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c... |
COc1ccc(CC(=O)NCC(C)(O)c2ccc(C)o2)cc1 | {
"ESOL (logS)": -7.1275222,
"LogP": 2.1630200000000004,
"Molecular Weight": 303.358,
"QED": 0.8576223094708902
} | C17H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC([8*])(C)O', '[14*]c1ccc(C)o1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)O', '[14*]c1ccc(C)o1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOP(=O)(O)C(N[C@@H](C)C(=O)O)c1ccccc1O | {
"ESOL (logS)": -7.3616582,
"LogP": 1.6754000000000002,
"Molecular Weight": 303.25100000000003,
"QED": 0.566110477071918
} | C12H18NO6P | ['[4*]CC', '[3*]OP(=O)(O)C([4*])[8*]', '[5*]N[5*]', '[4*][C@@H](C)C(=O)O', '[16*]c1ccccc1O'] | [['[3*]OP(=O)(O)C([4*])[8*]', '[4*]CC', ['3', '4']], ['[3*]OP(=O)(O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[3*]OP(=O)(O)C([4*])[8*]', '[16*]c1ccccc1O', ['8', '16']]] |
CCOc1ccc2nc(NC(=O)CSc3nnc(-c4cc5ccccc5oc4=O)o3)sc2c1 | {
"ESOL (logS)": -10.160053400000002,
"LogP": 4.582200000000003,
"Molecular Weight": 480.5270000000002,
"QED": 0.2634272222297229
} | C22H16N4O5S2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1cc2ccccc2oc1=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1... |
FCC[C@H]1C[C@@H]1c1cncc(N2C[C@@H]3CNC[C@@H]3C2)c1 | {
"ESOL (logS)": -5.6294892,
"LogP": 2.2003000000000004,
"Molecular Weight": 275.37100000000004,
"QED": 0.9128483629053835
} | C16H22FN3 | ['[8*]CCF', '[15*][C@H]1C[C@@H]1[15*]', '[16*]c1cncc([16*])c1', '[5*]N1C[C@H]2CNC[C@H]2C1'] | [['[5*]N1C[C@H]2CNC[C@H]2C1', '[16*]c1cncc([16*])c1', ['5', '16']], ['[8*]CCF', '[15*][C@H]1C[C@@H]1[15*]', ['8', '15']], ['[15*][C@H]1C[C@@H]1[15*]', '[16*]c1cncc([16*])c1', ['15', '16']]] |
O=C(Nc1nc(C(=O)Nc2ccc(F)cc2)co1)c1ccccc1 | {
"ESOL (logS)": -6.511382800000002,
"LogP": 3.3183000000000016,
"Molecular Weight": 325.29900000000004,
"QED": 0.7704958570686992
} | C17H12FN3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1coc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1coc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1cc(CN(Cc2cc(C)on2)Cc2ccco2)no1 | {
"ESOL (logS)": -7.602527000000001,
"LogP": 3.074840000000002,
"Molecular Weight": 287.319,
"QED": 0.6936836017105182
} | C15H17N3O3 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cc(C)on1', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
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