smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCCCCCCCCS(=O)(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -13.720399200000001,
"LogP": 3.702200000000002,
"Molecular Weight": 385.4860000000001,
"QED": 0.18136644094586565
} | C17H27N3O5S | ['CCCCCCCCCCS(=O)(=O)O/N=C(\\N)c1ccc([N+](=O)[O-])cc1'] | [] |
COc1cc(OC)c(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)c(OC)c1 | {
"ESOL (logS)": -13.304457800000002,
"LogP": 3.221400000000001,
"Molecular Weight": 486.60900000000026,
"QED": 0.4562853635162966
} | C27H38N2O6 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[4*]CC[8*]', '[5*]N([5*])C', '[4*]CCC[8*]', '[10*]N1CCc2cc([16*])c([16*])cc2CC1=O', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[10*]N1CCc2cc([16*])c([16*])cc2CC1=O', ['3', '16']], ['[3*]OC', '[10*]N1CCc2cc([16*])c([16*])cc2CC1=O', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ... |
O=C1NC(c2cccc3c2OCCO3)Nc2ncccc21 | {
"ESOL (logS)": -2.9497263999999994,
"LogP": 1.7068999999999999,
"Molecular Weight": 283.287,
"QED": 0.8332321933809789
} | C15H13N3O3 | ['[13*]C1NC(=O)c2cccnc2N1', '[16*]c1cccc2c1OCCO2'] | [['[13*]C1NC(=O)c2cccnc2N1', '[16*]c1cccc2c1OCCO2', ['13', '16']]] |
CSc1ncccc1C(=O)OCC(=O)C(C)(C)C | {
"ESOL (logS)": -5.750135,
"LogP": 2.575500000000001,
"Molecular Weight": 267.34999999999997,
"QED": 0.6196354698213643
} | C13H17NO3S | ['[11*]SC', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC(=O)C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(=O)C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[11*]SC', '[14*]c1ncccc1[16*]', ['11', '14']]] |
C#C[C@@]1(CO)CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1 | {
"ESOL (logS)": -2.1061163999999994,
"LogP": -0.48168000000000005,
"Molecular Weight": 250.254,
"QED": 0.6941773472246529
} | C12H14N2O4 | ['[13*][C@H]1CC[C@]([13*])(C#C)O1', '[8*]CO', '[9*]n1cc(C)c(=O)[nH]c1=O'] | [['[8*]CO', '[13*][C@H]1CC[C@]([13*])(C#C)O1', ['8', '13']], ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@H]1CC[C@]([13*])(C#C)O1', ['9', '13']]] |
CC(C)C(NC(=O)Nc1cnn(CC(F)F)c1)c1ccccc1 | {
"ESOL (logS)": -8.2588358,
"LogP": 3.6670000000000016,
"Molecular Weight": 322.35900000000004,
"QED": 0.8523499982014942
} | C16H20F2N4O | ['[4*]C([8*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(F)F', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(F)F', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C([8*])C(C)C', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(-c2n[nH]c(SCC(=O)NC(C)C)n2)cc1 | {
"ESOL (logS)": -7.038734199999999,
"LogP": 2.0969999999999995,
"Molecular Weight": 306.391,
"QED": 0.7989320820576863
} | C14H18N4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1n[nH]c([14*])n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3nccnc3c2=O)cc1 | {
"ESOL (logS)": -13.670766800000004,
"LogP": 5.200500000000005,
"Molecular Weight": 604.5890000000002,
"QED": 0.2139178583136016
} | C31H27F3N6O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nc2nccnc2c1=O', '[4*][C@@H]([8*])C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '... |
Cc1c(N2CC(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3nc(N)c(F)cc3F)c12 | {
"ESOL (logS)": -4.9696962,
"LogP": 1.5391199999999994,
"Molecular Weight": 419.3630000000001,
"QED": 0.587591103715091
} | C19H16F3N5O3 | ['[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(C)c21', '[5*]N1CC(N)C1', '[6*]C(=O)O', '[14*]c1nc(N)c(F)cc1F'] | [['[5*]N1CC(N)C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(C)c21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(C)c21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(C)c21', '[14*]c1nc(N)c(F)cc1F', ['9', '14']]] |
O=c1cc(-c2ccccc2F)c2cc(Cl)ccc2[nH]1 | {
"ESOL (logS)": -4.657090800000001,
"LogP": 3.9876000000000014,
"Molecular Weight": 273.69399999999996,
"QED": 0.7144262433205064
} | C15H9ClFNO | ['[16*]c1cc(=O)[nH]c2ccc(Cl)cc12', '[16*]c1ccccc1F'] | [['[16*]c1cc(=O)[nH]c2ccc(Cl)cc12', '[16*]c1ccccc1F', ['16', '16']]] |
N#CCCN(CCC(F)(F)F)C(=O)C1CC(=O)Nc2ccccc21 | {
"ESOL (logS)": -7.1482258000000005,
"LogP": 2.807080000000001,
"Molecular Weight": 339.317,
"QED": 0.8963914109012189
} | C16H16F3N3O2 | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[4*]CCC(F)(F)F', '[1*]C(=O)C1CC(=O)Nc2ccccc21'] | [['[1*]C(=O)C1CC(=O)Nc2ccccc21', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']]] |
COc1cccc2c(Nc3ccccc3C)nc(Nc3ccccc3C)nc12 | {
"ESOL (logS)": -8.992564400000003,
"LogP": 5.742440000000004,
"Molecular Weight": 370.45600000000013,
"QED": 0.46883651266894727
} | C23H22N4O | ['[3*]OC', '[14*]c1nc([14*])c2cccc([16*])c2n1', '[5*]N[5*]', '[16*]c1ccccc1C', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[3*]OC', '[14*]c1nc([14*])c2cccc([16*])c2n1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cccc([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cccc([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']]] |
Cc1nn2cccnc2c1C(=O)Nc1cccc2c1OCCO2 | {
"ESOL (logS)": -4.080509200000001,
"LogP": 2.0612199999999996,
"Molecular Weight": 310.3130000000001,
"QED": 0.7836883635485732
} | C16H14N4O3 | ['[16*]c1c(C)nn2cccnc12', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2c1OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2c1OCCO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)nn2cccnc12', ['6', '16']]] |
C[C@@H]1CC[C@H]2[C@@H](CCCc3cccc(Cl)c3)[C@H](O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 | {
"ESOL (logS)": -8.077436800000005,
"LogP": 4.843100000000005,
"Molecular Weight": 422.9490000000003,
"QED": 0.7031235732271779
} | C23H31ClO5 | ['[15*][C@H]1[C@H](O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3', '[8*]CCC[8*]', '[16*]c1cccc(Cl)c1'] | [['[8*]CCC[8*]', '[15*][C@H]1[C@H](O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3', ['8', '15']], ['[8*]CCC[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CC(C)OC(=O)c1cc(=O)[nH]c2c(Cl)cccc12 | {
"ESOL (logS)": -4.433736200000001,
"LogP": 2.7467000000000006,
"Molecular Weight": 265.696,
"QED": 0.8496231037133368
} | C13H12ClNO3 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2c(Cl)cccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2c(Cl)cccc12', ['6', '16']]] |
COc1ccc(OC)c(CN(C)C(=O)C2CC=CCC2)c1 | {
"ESOL (logS)": -7.0377800000000015,
"LogP": 3.0185000000000013,
"Molecular Weight": 289.37500000000006,
"QED": 0.7821390675798152
} | C17H23NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CC=CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[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*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(c1cc2c(Cl)cccc2[nH]1)N1C[C@]2(CCN(C3CCNC3)C2)c2ccccc21 | {
"ESOL (logS)": -5.985725800000003,
"LogP": 3.7871000000000024,
"Molecular Weight": 420.9440000000002,
"QED": 0.6628410533661063
} | C24H25ClN4O | ['[1*]C([6*])=O', '[14*]c1cc2c(Cl)cccc2[nH]1', '[5*]N1CC[C@@]2(C1)CN([5*])c1ccccc12', '[15*]C1CCNC1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@]2(C1)CN([5*])c1ccccc12', ['1', '5']], ['[5*]N1CC[C@@]2(C1)CN([5*])c1ccccc12', '[15*]C1CCNC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc2c(Cl)cccc2[nH]1', ['6', '14']]] |
CC(C)[C@@H](CNC(=O)c1ccc(NC(=O)c2cccs2)cc1)N1CCOCC1 | {
"ESOL (logS)": -8.992308400000002,
"LogP": 3.0870000000000015,
"Molecular Weight": 401.5320000000002,
"QED": 0.7480106208225568
} | C21H27N3O3S | ['[4*]C[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])C(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[16... |
Cc1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cn1 | {
"ESOL (logS)": -4.116168000000001,
"LogP": 3.119320000000002,
"Molecular Weight": 285.322,
"QED": 0.8746538641171513
} | C16H16FN3O | ['[16*]c1ccc(C)nc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2cc(F)ccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2cc(F)ccc2C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)nc1', ['5', '16']]] |
CCNc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3 | {
"ESOL (logS)": -2.7827969999999995,
"LogP": 0.4220999999999997,
"Molecular Weight": 246.26999999999995,
"QED": 0.6150371654913689
} | C12H14N4O2 | ['[4*]CC', '[5*]N[5*]', '[14*]c1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3', ['5', '14']]] |
Cc1nc(C(C)(CS(C)(=O)=O)NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(C3(F)CCC3)cn2)no1 | {
"ESOL (logS)": -10.297568400000003,
"LogP": 3.1411200000000017,
"Molecular Weight": 508.4940000000002,
"QED": 0.5396109945648303
} | C20H24F4N4O5S | ['[14*]c1noc(C)n1', '[4*]C([8*])(C)CS(C)(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])cn1', '[3*]O[3*]', '[4*][C@@H](C)C(F)(F)F', '[15*]C1(F)CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*][C@@H](C)C(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])c([16*])cn1', ['3', '16']], ['[4*]C([8*])(C)CS(C)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])cn1', ['6', '14']], ['[4*]C([8*])(C)CS(C)(=O)=O', '[14*]c1noc(C)n... |
COc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -5.2177588,
"LogP": 2.3049999999999997,
"Molecular Weight": 328.32400000000007,
"QED": 0.3674664808000005
} | C17H16N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[10*]N1C(=O)C2C3C=CC(CC3)C2C1=O'] | [['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[10*]N1C(=O)C2C3C=CC(CC3)C2C1=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['10', '16']]] |
Cn1cccc(C(=O)NC2CC(=O)N(C3CC3)C2)c1=O | {
"ESOL (logS)": -3.3603015999999997,
"LogP": -0.12160000000000037,
"Molecular Weight": 275.308,
"QED": 0.8356071514939404
} | C14H17N3O3 | ['[16*]c1cccn(C)c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccn(C)c1=O', ['6', '16']], ['[10*]N1CC([15*])CC1=O', '[15*]C1CC1', ['10', '15']]] |
CC(C)OCCCNC(=O)NC(C)c1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -9.0224568,
"LogP": 3.6544000000000025,
"Molecular Weight": 316.8040000000001,
"QED": 0.7543101822741829
} | C15H22ClFN2O2 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(F)c(Cl)c1', ['8', '16']]] |
N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(Br)nc1 | {
"ESOL (logS)": -9.7086942,
"LogP": 1.8667799999999999,
"Molecular Weight": 434.29400000000004,
"QED": 0.35352951515180714
} | C18H20BrN5O3 | ['[16*]c1ccccc1C#N', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)nc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]... |
CCc1ncc2c(n1)CN(C(=O)C(c1ccccc1)c1ccccc1)C2 | {
"ESOL (logS)": -7.070645000000002,
"LogP": 3.713300000000003,
"Molecular Weight": 343.43000000000006,
"QED": 0.7253077919029025
} | C22H21N3O | ['[8*]CC', '[5*]N1Cc2cnc([14*])nc2C1', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N1Cc2cnc([14*])nc2C1', ['1', '5']], ['[8*]CC', '[5*]N1Cc2cnc([14*])nc2C1', ['8', '14']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc(NC(=O)CSc2nncn2-c2ccccn2)c1 | {
"ESOL (logS)": -7.381726199999999,
"LogP": 2.4017,
"Molecular Weight": 341.396,
"QED": 0.6934510057050643
} | C16H15N5O2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[9*]n1cnnc1[14*]', '[14*]c1ccccn1', ['9', '14']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CC(NC(=O)NC(Cc1ccccc1)C1CC1)c1ccncc1 | {
"ESOL (logS)": -8.1161136,
"LogP": 3.4631000000000025,
"Molecular Weight": 309.413,
"QED": 0.8583010640419214
} | C19H23N3O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C[8*]', '[16*]c1ccccc1', '[15*]C1CC1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']], ['[4*]C([8*])C[8*]', '[16*]c1ccccc1', ['8', ... |
COc1ccc(CN2CCN(CC(=O)C(O)(c3ccccc3)C3CCC3)CC2)cc1 | {
"ESOL (logS)": -9.830934400000002,
"LogP": 3.0698000000000016,
"Molecular Weight": 408.5420000000002,
"QED": 0.7275976222152555
} | C25H32N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]CC(=O)C([8*])([8*])O', '[16*]c1ccccc1', '[15*]C1CCC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(=O)C([8*])([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(=O)C([8*])([8*])O', '[15*]C1CCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC(=O)C([8*])([8*])O', '[16*]c1ccccc1', [... |
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -5.453034400000002,
"LogP": 1.5709999999999997,
"Molecular Weight": 536.6620000000005,
"QED": 0.2679568272027782
} | C29H44O9 | ['[13*][C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1', ['3', '15']]] |
Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)C1CC2CCC1C2 | {
"ESOL (logS)": -7.141051600000002,
"LogP": 3.883740000000003,
"Molecular Weight": 337.4670000000001,
"QED": 0.8489086058045957
} | C21H27N3O | ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CC2CCC1C2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1C2', ['6', '15']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
O=C(Nc1ccc2cccnc2c1)c1ccc(-c2cccc(F)c2)nc1 | {
"ESOL (logS)": -6.8784042,
"LogP": 4.688200000000003,
"Molecular Weight": 343.361,
"QED": 0.5870971272856494
} | C21H14FN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2cccnc2c1', '[14*]c1ccc([16*])cn1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2cccnc2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[14*]c1ccc([16*])cn1', '[16*]c1cccc(F)c1', ['14', '16']]] |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@H](C(=O)N[C@H](CS)C(=O)NCC(N)=O)C(C)C | {
"ESOL (logS)": -37.922098700000014,
"LogP": -3.321129999999984,
"Molecular Weight": 1837.163000000001,
"QED": 0.008922961816052346
} | C85H121N21O21S2 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CSC[C@H]([15*])C(=O)NCC(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc... | [['[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([6*])=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*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ... |
COCCn1nc(C)c(CNC(=O)c2ccc(OC)nn2)c1C | {
"ESOL (logS)": -7.0232752,
"LogP": 0.8749399999999996,
"Molecular Weight": 319.36500000000007,
"QED": 0.8142491293854361
} | C15H21N5O3 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1nc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[4*]CC[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C'... |
O=C(CCNC(=O)c1cnn2c1SCC2)NCc1ccco1 | {
"ESOL (logS)": -6.379721799999999,
"LogP": 1.0180999999999996,
"Molecular Weight": 320.374,
"QED": 0.829280174730418
} | C14H16N4O3S | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2c1SCC2', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn2c1SCC2', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cc1ccc(C(C)NC(=O)NCCNC(=O)C(C)C)cc1F | {
"ESOL (logS)": -7.2960946,
"LogP": 2.26652,
"Molecular Weight": 309.38500000000005,
"QED": 0.7055224393682987
} | C16H24FN3O2 | ['[16*]c1ccc(C)c(F)c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(C)c(F)c1', ['8', '16']]] |
CCc1[nH]nc2c1[C@@H](c1ccc(C)o1)C(C#N)=C(N)O2 | {
"ESOL (logS)": -3.8515813999999997,
"LogP": 2.0917000000000003,
"Molecular Weight": 270.292,
"QED": 0.8696817115848504
} | C14H14N4O2 | ['[8*]CC', '[14*]c1[nH]nc2c1[C@@H](c1ccc(C)o1)C(C#N)=C(N)O2'] | [['[8*]CC', '[14*]c1[nH]nc2c1[C@@H](c1ccc(C)o1)C(C#N)=C(N)O2', ['8', '14']]] |
O=C(/C=C/c1cc(O)ccc1O)CC(=O)/C=C/c1cccc(O)c1O | {
"ESOL (logS)": -7.4713092,
"LogP": 2.7639000000000014,
"Molecular Weight": 340.331,
"QED": 0.27812546830584
} | C19H16O6 | ['[7*]=CC(=O)CC(=O)C=[7*]', '[7*]=Cc1cc(O)ccc1O', '[7*]=Cc1cccc(O)c1O'] | [['[7*]=CC(=O)CC(=O)C=[7*]', '[7*]=Cc1cc(O)ccc1O', ['7', '7']], ['[7*]=CC(=O)CC(=O)C=[7*]', '[7*]=Cc1cccc(O)c1O', ['7', '7']]] |
COc1ccc(F)c(-c2nc(Cn3cc(C)cn3)c(C)o2)c1 | {
"ESOL (logS)": -6.449282400000001,
"LogP": 3.3509400000000023,
"Molecular Weight": 301.321,
"QED": 0.7412861085035375
} | C16H16FN3O2 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[14*]c1nc([14*])c(C)o1', '[8*]C[8*]', '[9*]n1cc(C)cn1'] | [['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[8*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccc(F)c([16*])c1', ['14', '16']]] |
CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 | {
"ESOL (logS)": -9.328943000000002,
"LogP": 5.602600000000003,
"Molecular Weight": 428.27500000000015,
"QED": 0.4477008905870264
} | C21H15Cl2N3O3 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', '[16*]c1ccncc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '16']], ['[14*]c1nc2cc([16*])ccc2o1', '[16*]c1ccncc1', ['14', '16']]] |
COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)cc1 | {
"ESOL (logS)": -12.4429044,
"LogP": 1.1030000000000002,
"Molecular Weight": 658.7120000000002,
"QED": 0.14752771165254405
} | C34H38N6O8 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[8*]CO', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]'... |
Cc1cc(C)nc(N2CCC(C)(c3[nH]ncc3C(=O)N(C)C)CC2)n1 | {
"ESOL (logS)": -5.0953286,
"LogP": 2.07644,
"Molecular Weight": 342.4470000000002,
"QED": 0.9238279045107677
} | C18H26N6O | ['[14*]c1nc(C)cc(C)n1', '[5*]N1CCC([15*])(C)CC1', '[14*]c1[nH]ncc1[16*]', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N1CCC([15*])(C)CC1', '[14*]c1nc(C)cc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]ncc1[16*]', ['6', '16']], ['[14*]c1[nH]ncc1[16*]', '[5*]N1CCC([15*])(C)CC1', ['14', '15']]] |
CC(C)N1CCN(CCCCn2ncc3c(NC(=O)C45CC6CC(CC(C6)C4)C5)ncnc32)CC1 | {
"ESOL (logS)": -10.592034600000005,
"LogP": 3.7874000000000025,
"Molecular Weight": 479.67300000000046,
"QED": 0.5806221729829036
} | C27H41N7O | ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', '[4*]CCCC[8*]', '[9*]n1ncc2c([14*])ncnc21', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc2c([14*])ncnc21', ['5', '14']], ['[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']], ['[4*]CCCC[8*]', '[9*]n1ncc2c([14*])ncnc21', ['8', '9']]] |
O=C(c1coc(-c2cccc(F)c2)n1)n1cccn1 | {
"ESOL (logS)": -4.075179799999999,
"LogP": 2.3656999999999995,
"Molecular Weight": 257.224,
"QED": 0.706680875481968
} | C13H8FN3O2 | ['[6*]C(=O)n1cccn1', '[14*]c1coc([14*])n1', '[16*]c1cccc(F)c1'] | [['[6*]C(=O)n1cccn1', '[14*]c1coc([14*])n1', ['6', '14']], ['[14*]c1coc([14*])n1', '[16*]c1cccc(F)c1', ['14', '16']]] |
CC(COCC(F)(F)F)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C | {
"ESOL (logS)": -5.2387212000000005,
"LogP": 0.3395999999999995,
"Molecular Weight": 335.2860000000001,
"QED": 0.8217419650980265
} | C12H16F3N5O3 | ['[4*]CC([4*])C', '[3*]O[3*]', '[4*]CC(F)(F)F', '[5*]N[5*]', '[14*]c1nc2c(c(=O)[nH]c(=O)n2C)n1C'] | [['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(c(=O)[nH]c(=O)n2C)n1C', ['5', '14']]] |
CC(=O)Nc1cc(NC(=O)c2cc3ccccc3s2)ccc1F | {
"ESOL (logS)": -6.4440746,
"LogP": 4.251100000000002,
"Molecular Weight": 328.368,
"QED": 0.7548988984466802
} | C17H13FN2O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2s1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2s1', ['6', '14']]] |
COCOc1ccc(/C=C2\Cc3cccc(OCc4ccc(OC)cc4)c3C2=O)cc1 | {
"ESOL (logS)": -11.212091600000004,
"LogP": 5.079300000000004,
"Molecular Weight": 416.4730000000001,
"QED": 0.37865783805902153
} | C26H24O5 | ['[3*]OCOC', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1Cc2cccc([16*])c2C1=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OCOC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[7*]=C1Cc2cccc([16*])c2C1=O', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1Cc2cccc([16*])c2C1=O', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']... |
Cc1ccc([C@H]2CC(c3ccccc3)=NN2c2ncc(Br)cn2)cc1 | {
"ESOL (logS)": -7.323414200000002,
"LogP": 4.903220000000004,
"Molecular Weight": 393.28800000000007,
"QED": 0.6355224183597714
} | C20H17BrN4 | ['[16*]c1ccc(C)cc1', '[13*][C@H]1CC(c2ccccc2)=NN1c1ncc(Br)cn1'] | [['[13*][C@H]1CC(c2ccccc2)=NN1c1ncc(Br)cn1', '[16*]c1ccc(C)cc1', ['13', '16']]] |
Nc1nc(-c2ccccc2)nn1C(=O)c1cccs1 | {
"ESOL (logS)": -3.9686644,
"LogP": 2.2773000000000003,
"Molecular Weight": 270.31699999999995,
"QED": 0.7748976342009587
} | C13H10N4OS | ['[6*]C(=O)n1nc([14*])nc1N', '[16*]c1ccccc1', '[14*]c1cccs1'] | [['[6*]C(=O)n1nc([14*])nc1N', '[14*]c1cccs1', ['6', '14']], ['[6*]C(=O)n1nc([14*])nc1N', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)c1 | {
"ESOL (logS)": -6.878868000000003,
"LogP": 3.319420000000002,
"Molecular Weight": 384.4570000000003,
"QED": 0.6870925229368495
} | C20H20N2O4S | ['[16*]c1cccc(C)c1', '[14*]c1nc(S(=O)(=O)c2ccccc2)c([14*])o1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1nc(S(=O)(=O)c2ccccc2)c([14*])o1', ['5', '14']], ['[14*]c1nc(S(=O)(=O)c2ccccc2)c([14*])o1', '[16*]c1cccc(C)c1', ['14', '16']]] |
CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(Cc2ccc(OC)c(OC)c2)C1=S | {
"ESOL (logS)": -10.801866400000002,
"LogP": 3.0588000000000015,
"Molecular Weight": 457.55200000000025,
"QED": 0.5798991204007027
} | C23H27N3O5S | ['[8*]CC', '[5*]N1C(=S)N([10*])C(=O)C1[13*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1C(=S)N([10*])C(=O)C1[13*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']],... |
COc1ccc(C(OCC2OC(n3ccc(Oc4c(F)c(F)c(F)c(F)c4F)nc3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -24.783029799999998,
"LogP": 9.70568,
"Molecular Weight": 896.8469999999998,
"QED": 0.01964550228178169
} | C45H46F5N4O8P | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])([8*])[8*]', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CC([15*])C([13*])O1', '[9*]n1ccc([14*])nc1=O', '[3*]O[3*]', '[16*]c1c(F)c(F)c(F)c(F)c1F', '[3*]OP(O[3*])N(C(C)C)C(C)C', '[4*]CCC#N', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]O[3*]', '[4*]C([8*])([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(O[3*])N(C(C)C)C(C)C', '[4*]CCC#N', ['3', '4']], ['[3*]O[3*]', '[9*]n1ccc([14*])nc1=O', ['3', '14']], ['[3*]OP(O[3*])N(C(C)C)C(C)C', '[13*]C1CC([15*])C([13*])O1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '... |
CS(=O)(=O)c1ccc([S+]([O-])CC(=O)Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -7.8985446,
"LogP": 2.3649000000000004,
"Molecular Weight": 417.84800000000007,
"QED": 0.23187154806063057
} | C15H12ClNO7S2 | ['[1*]C(=O)C[S+]([O-])c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[S+]([O-])c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']]] |
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C)c(O)n3)CC2)cc1 | {
"ESOL (logS)": -6.087945200000001,
"LogP": 0.8192399999999993,
"Molecular Weight": 423.52000000000015,
"QED": 0.7027698092234255
} | C17H21N5O4S2 | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc(C)c(O)n1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[11*]S[11*]', '[14*]c1nnc(C)c(O)n1', ['11', '14']]] |
O=C(CCc1ccccc1O)NCCCn1cccn1 | {
"ESOL (logS)": -7.407197199999999,
"LogP": 1.7278,
"Molecular Weight": 273.33599999999996,
"QED": 0.7549108426416248
} | C15H19N3O2 | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1O', ['8', '16']]] |
COc1ccccc1C(C)NC(=O)c1cccc(C#N)c1 | {
"ESOL (logS)": -6.200491800000001,
"LogP": 3.057880000000001,
"Molecular Weight": 280.327,
"QED": 0.9358473095828372
} | C17H16N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC1CCN(C(=O)C(C)S(=O)(=O)c2ccc(F)cc2)C(C)C1 | {
"ESOL (logS)": -5.551997200000001,
"LogP": 2.634900000000001,
"Molecular Weight": 327.42100000000005,
"QED": 0.8020794590797754
} | C16H22FNO3S | ['[5*]N1CCC(C)CC1C', '[1*]C(=O)C(C)S(=O)(=O)c1ccc(F)cc1'] | [['[1*]C(=O)C(C)S(=O)(=O)c1ccc(F)cc1', '[5*]N1CCC(C)CC1C', ['1', '5']]] |
O=C1C=CC(O)N1CCCc1ccccc1 | {
"ESOL (logS)": -4.7907416000000005,
"LogP": 1.336,
"Molecular Weight": 217.26800000000003,
"QED": 0.8263340894324485
} | C13H15NO2 | ['[10*]N1C(=O)C=CC1O', '[8*]CCC[8*]', '[16*]c1ccccc1'] | [['[8*]CCC[8*]', '[10*]N1C(=O)C=CC1O', ['8', '10']], ['[8*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN1CCN(CC(C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O | {
"ESOL (logS)": -7.540387000000002,
"LogP": 2.7060000000000004,
"Molecular Weight": 423.4850000000001,
"QED": 0.6863650414201995
} | C20H23F2N3O3S | ['[4*]CC', '[5*]N1CCN([5*])S1(=O)=O', '[4*]CC(C)(O)C[8*]', '[9*]n1c2ccc(F)cc2c2cc(F)ccc21'] | [['[4*]CC', '[5*]N1CCN([5*])S1(=O)=O', ['4', '5']], ['[4*]CC(C)(O)C[8*]', '[5*]N1CCN([5*])S1(=O)=O', ['4', '5']], ['[4*]CC(C)(O)C[8*]', '[9*]n1c2ccc(F)cc2c2cc(F)ccc21', ['8', '9']]] |
Cl.Oc1cccc([C@@]23CCC[C@@H](C2)N(C/C=C/c2ccccc2)CC3)c1 | {
"ESOL (logS)": -8.306108200000004,
"LogP": 5.413500000000006,
"Molecular Weight": 369.9360000000001,
"QED": 0.7779720800575158
} | C23H28ClNO | ['Cl', '[16*]c1cccc(O)c1', '[5*]N1CC[C@]2([15*])CCC[C@H]1C2', '[4*]CC=[7*]', '[7*]=Cc1ccccc1'] | [['[4*]CC=[7*]', '[5*]N1CC[C@]2([15*])CCC[C@H]1C2', ['4', '5']], ['[4*]CC=[7*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[5*]N1CC[C@]2([15*])CCC[C@H]1C2', '[16*]c1cccc(O)c1', ['15', '16']]] |
COc1ccc(NC(=O)CSc2nnc(NC(C)=O)s2)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -8.021931200000001,
"LogP": 2.1441,
"Molecular Weight": 383.4110000000001,
"QED": 0.3210833789082436
} | C13H13N5O5S2 | ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[11... |
CC(C)(C)c1cc(=O)[nH]c2cc(NC(=O)C3CC3)ccc12 | {
"ESOL (logS)": -4.8187088000000005,
"LogP": 3.174100000000001,
"Molecular Weight": 284.359,
"QED": 0.8893936807266275
} | C17H20N2O2 | ['[8*]C(C)(C)C', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]C(C)(C)C', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', ['8', '16']]] |
COc1cc(C(=O)Nc2c(C(=O)O)[nH]c3ccc(C)cc23)cc(OC)c1OC | {
"ESOL (logS)": -8.310356200000001,
"LogP": 3.4526200000000022,
"Molecular Weight": 384.3880000000002,
"QED": 0.600417353108835
} | C20H20N2O6 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1[nH]c2ccc(C)cc2c1[16*]', '[6*]C(=O)O', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1[nH]c2ccc(C)cc2c1[16*]', ['5', '16']], ['[6*]C(=O)O', '[14*]c1[n... |
COc1ccc(C(=O)N2CCN(Cc3cccn3C)CC2)cc1 | {
"ESOL (logS)": -5.7338572,
"LogP": 1.9917000000000002,
"Molecular Weight": 313.40100000000007,
"QED": 0.8662301240380407
} | C18H23N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cccn1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccn1C', ['8', '14']]] |
Cc1cc(N)nc(C)c1CNC(=O)c1ccn(S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1 | {
"ESOL (logS)": -9.074634000000003,
"LogP": 3.916140000000002,
"Molecular Weight": 460.5590000000002,
"QED": 0.4535699866255656
} | C25H24N4O3S | ['[16*]c1c(C)cc(N)nc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(S(=O)(=O)n2ccc([16*])c2)cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(=O)(=O)n2ccc([16*])c2)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)cc(N)nc1C', ['8', '16']], ['[16*]c1ccc(S(=O)(=O)n2ccc([16*])c2)cc1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1cc(C)cc(C(=O)N[C@@H](CCc2ccccc2)c2ccc3c(c2)OCCCO3)c1 | {
"ESOL (logS)": -10.100547800000005,
"LogP": 5.568640000000006,
"Molecular Weight": 415.53300000000024,
"QED": 0.5726072330341077
} | C27H29NO3 | ['[16*]c1cc(C)cc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H]([8*])CC[8*]', '[16*]c1ccccc1', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)cc(C)c1', ['6', '16']], ['[4*][C@H]([8*])CC[8*]', '[16*]c1ccc2c(c1)OCCCO2', ['8', '16']], ['[4*][C@H]([8*])CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(CNC(=O)N(C)CC(F)F)c1nc(-c2ccccc2)no1 | {
"ESOL (logS)": -7.6912102,
"LogP": 2.746600000000001,
"Molecular Weight": 324.331,
"QED": 0.8867239423000453
} | C15H18F2N4O2 | ['[4*]CC([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC(F)F', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)F', '[5*]N([5*])C', ['4', '5']], ['[4*]CC([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCOC(=O)C(Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12)[N+](=O)[O-] | {
"ESOL (logS)": -11.421055000000003,
"LogP": 5.378100000000005,
"Molecular Weight": 430.46000000000015,
"QED": 0.23010253084075222
} | C25H22N2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(C[8*])[N+](=O)[O-]', '[16*]c1ccc2[nH]cc([16*])c2c1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C[8*])[N+](=O)[O-]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C(C[8*])[N+](=O)[O-]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']], ['[16*]c1ccc2[nH]cc([16*])c2c1', '[16*]c1ccc(... |
O=C(NCC1CC=CCC1)c1cn2ccccc2n1 | {
"ESOL (logS)": -4.903842200000001,
"LogP": 2.4204000000000008,
"Molecular Weight": 255.321,
"QED": 0.856109390289842
} | C15H17N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC=CCC1', '[14*]c1cn2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2ccccc2n1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC=CCC1', ['8', '15']]] |
Cc1nnc(SCC(=O)Nc2ccccc2)n1-c1ccccc1 | {
"ESOL (logS)": -7.238443400000002,
"LogP": 3.3065200000000017,
"Molecular Weight": 324.4090000000001,
"QED": 0.7315864312254863
} | C17H16N4OS | ['[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[9*]n1c([14*])nnc1C', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
CC(C)CCC(=O)NC(CC(F)(F)F)c1ccc(F)cc1 | {
"ESOL (logS)": -8.795061,
"LogP": 4.3716000000000035,
"Molecular Weight": 305.31499999999994,
"QED": 0.7768167041971277
} | C15H19F4NO | ['[1*]C(=O)CCC(C)C', '[5*]N[5*]', '[4*]C([8*])CC(F)(F)F', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CCC(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])CC(F)(F)F', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1ccc(NC(=O)NCCC(=O)Nc2cc(C)ccc2C)cc1 | {
"ESOL (logS)": -8.182022400000001,
"LogP": 3.462340000000002,
"Molecular Weight": 341.41100000000006,
"QED": 0.7526234979226708
} | C19H23N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1cc(C)ccc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5... |
COc1cccc(C(=O)O[C@H]2[C@H]([C@]3(OC(C)=O)CO[C@@H]3CCO)/C(C)=C(/O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@]2(O)C3(C)C)c1 | {
"ESOL (logS)": -14.943551000000001,
"LogP": 3.944300000000003,
"Molecular Weight": 815.9100000000001,
"QED": 0.11423545671572966
} | C42H57NO15 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[3*]O[3*]', '[13*][C@H]1OC[C@@]1([15*])[C@@H]1/C(C)=C(/O)C(=O)C2=C(C)[C@@H]([15*])C[C@@](O)([C@H]1[15*])C2(C)C', '[3*]O[3*]', '[1*]C(C)=O', '[8*]CCO', '[3*]O[3*]', '[1*]C(=O)[C@H](O)[C@@H]([4*])C=[7*]', '[7*]=C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(... | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](O)[C@@H]([4*])C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@H]1OC[C@@]1([15*])[C@@H]1/C(C)=C(/O)C(=O)C2=C(C)[C@@H]([1... |
CCCCSc1nc(N)cc(N2CCN(S(C)(=O)=O)CC2)n1 | {
"ESOL (logS)": -6.5446007999999996,
"LogP": 1.0325999999999997,
"Molecular Weight": 345.49400000000014,
"QED": 0.46752130485748605
} | C13H23N5O2S2 | ['[4*]CCCC', '[11*]S[11*]', '[14*]c1cc(N)nc([14*])n1', '[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O'] | [['[4*]CCCC', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc(N)nc([14*])n1', ['5', '14']], ['[11*]S[11*]', '[14*]c1cc(N)nc([14*])n1', ['11', '14']]] |
COc1c(C)cc(Cl)cc1-c1cc(C#N)c(N)[nH]1 | {
"ESOL (logS)": -4.5693944,
"LogP": 3.1060000000000008,
"Molecular Weight": 261.71199999999993,
"QED": 0.8721741574892353
} | C13H12ClN3O | ['[3*]OC', '[16*]c1cc(Cl)cc(C)c1[16*]', '[14*]c1cc(C#N)c(N)[nH]1'] | [['[3*]OC', '[16*]c1cc(Cl)cc(C)c1[16*]', ['3', '16']], ['[14*]c1cc(C#N)c(N)[nH]1', '[16*]c1cc(Cl)cc(C)c1[16*]', ['14', '16']]] |
Cc1cc(C(O)c2ccccc2Cl)nc(Nc2ccc(C#N)cc2)n1 | {
"ESOL (logS)": -7.1183178000000025,
"LogP": 4.135400000000002,
"Molecular Weight": 350.8090000000001,
"QED": 0.738724884044053
} | C19H15ClN4O | ['[14*]c1cc(C)nc([14*])n1', '[8*]C([8*])O', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[8*]C([8*])O', '[14*]c1cc(C)nc([14*])n1', ['8', '14']], ['[8*]C([8*])O', '[16*]c1ccccc1Cl', ['8', '16']]] |
O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCNCC2)C1 | {
"ESOL (logS)": -8.964686000000004,
"LogP": 4.315600000000003,
"Molecular Weight": 521.5900000000001,
"QED": 0.5225181658971146
} | C23H22F3N5O2S2 | ['[5*]NS(=O)(=O)N1CCc2c([16*])cccc2C1', '[14*]c1ncns1', '[16*]c1ccc([16*])c(C2=CCNCC2)c1', '[8*]C(F)(F)F'] | [['[5*]NS(=O)(=O)N1CCc2c([16*])cccc2C1', '[14*]c1ncns1', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(C2=CCNCC2)c1', ['8', '16']], ['[5*]NS(=O)(=O)N1CCc2c([16*])cccc2C1', '[16*]c1ccc([16*])c(C2=CCNCC2)c1', ['16', '16']]] |
O=C(NCc1ccccc1)c1ccc2c(c1)CCN2 | {
"ESOL (logS)": -4.988663399999999,
"LogP": 2.5846,
"Molecular Weight": 252.31699999999998,
"QED": 0.8812071701561695
} | C16H16N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc2c(c1)CCN2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCN2', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=c1c2ccccc2nc(/C=C/c2ccccc2)n1-c1nnc(-c2cccc(Cl)c2)s1 | {
"ESOL (logS)": -8.758812200000003,
"LogP": 5.728000000000002,
"Molecular Weight": 442.93100000000015,
"QED": 0.356425032053085
} | C24H15ClN4OS | ['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1ccccc1', '[14*]c1nnc([14*])s1', '[16*]c1cccc(Cl)c1'] | [['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[7*]=Cc1nc2ccccc2c(=O)n1[9*]', '[14*]c1nnc([14*])s1', ['9', '14']], ['[14*]c1nnc([14*])s1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CC(=O)c1cccc(NC(=O)c2cc3nc(C)cc(C)n3n2)c1 | {
"ESOL (logS)": -5.3403694,
"LogP": 2.8010400000000004,
"Molecular Weight": 308.341,
"QED": 0.7548284304301162
} | C17H16N4O2 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2nc(C)cc(C)n2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2nc(C)cc(C)n2n1', ['6', '14']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1ccc(CC(=O)NCc2nnnn2-c2cccc(F)c2)cc1 | {
"ESOL (logS)": -6.985752199999999,
"LogP": 1.6688999999999996,
"Molecular Weight": 341.346,
"QED": 0.7374394769529744
} | C17H16FN5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc(F)c1', ['9', '16']]] |
CC(C)c1ccc(NC(=O)c2nccnc2C(=O)[O-])cc1 | {
"ESOL (logS)": -4.932583,
"LogP": 1.2158,
"Molecular Weight": 284.295,
"QED": 0.9102686274819988
} | C15H14N3O3- | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccnc1[14*]', '[6*]C(=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nccnc1[14*]', ['6', '14']], ['[6*]C(=O)[O-]', '[14*]c1nccnc1[14*]', ['6', '14']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1 | {
"ESOL (logS)": -13.290616800000004,
"LogP": 5.045600000000004,
"Molecular Weight": 537.7240000000002,
"QED": 0.45495668895223446
} | C31H44FN5O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[14*]c1ncccn1', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', '[4*][C@H]([8*])C(=O)O', '[15*]C1CCCCC1', '[16*]c1cccc(F)c1'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*][C@H]([8*])C(=O)O', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[5*]N1C[C@H]([15*])[C@@H]... |
CCOc1ccc2nc(N3CCCC(C(=O)NCCCN4CCOCC4)C3)sc2c1 | {
"ESOL (logS)": -9.646495000000002,
"LogP": 2.7499000000000002,
"Molecular Weight": 432.5900000000003,
"QED": 0.6473060701025696
} | C22H32N4O3S | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CC... |
Cc1ccc(C2CC2C(=O)NCC(O)c2ccccc2Cl)s1 | {
"ESOL (logS)": -7.600135800000002,
"LogP": 3.6632200000000026,
"Molecular Weight": 335.856,
"QED": 0.8756171931757234
} | C17H18ClNO2S | ['[14*]c1ccc(C)s1', '[15*]C1CC1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]CC([8*])O', '[16*]c1ccccc1Cl', ['8', '16']], ['[14*]c1ccc(C)s1', '[15*]C1CC1[15*]', ['14', '15']]] |
Cc1ccc2nc3c(cc(C(=O)N4CCCC(C)C4)n3C)c(=O)n2c1 | {
"ESOL (logS)": -3.8391817999999995,
"LogP": 2.36672,
"Molecular Weight": 338.411,
"QED": 0.6843051187540573
} | C19H22N4O2 | ['[14*]c1cc2c(=O)n3cc(C)ccc3nc2n1C', '[1*]C([6*])=O', '[5*]N1CCCC(C)C1'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(=O)n3cc(C)ccc3nc2n1C', ['6', '14']]] |
CC[C@@]12CC[C@H]3[C@H](C)CC[C@H]4CCO[C@H](O1)[C@]43OO2 | {
"ESOL (logS)": -3.877600600000001,
"LogP": 3.0124000000000013,
"Molecular Weight": 268.35299999999995,
"QED": 0.6850230507913389
} | C15H24O4 | ['[8*]CC', '[13*][C@@]12CC[C@H]3[C@H](C)CC[C@H]4CCO[C@H](O1)[C@]43OO2'] | [['[8*]CC', '[13*][C@@]12CC[C@H]3[C@H](C)CC[C@H]4CCO[C@H](O1)[C@]43OO2', ['8', '13']]] |
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NC(C)c1ccccc1 | {
"ESOL (logS)": -7.146619200000002,
"LogP": 2.7396200000000013,
"Molecular Weight": 367.20300000000003,
"QED": 0.650014890415512
} | C14H15BrN4O3 | ['[9*]n1nc([N+](=O)[O-])c(Br)c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([N+](=O)[O-])c(Br)c1C', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
Cn1c(=O)c2c(nc(/C=C/c3cccc(NC(=O)OC(C)(C)C)c3)n2C)n(C)c1=O | {
"ESOL (logS)": -5.584567400000001,
"LogP": 2.4881,
"Molecular Weight": 411.4620000000002,
"QED": 0.713722867281607
} | C21H25N5O4 | ['[7*]=Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C', '[7*]=Cc1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[7*]=Cc1cccc([16*])c1', ['5', '16']], ['[7*]=Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C', '[7*]=Cc1cccc([16*])c1', ['7', '7']]] |
CCN(CC)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(OC(C)=O)c(=O)n1C | {
"ESOL (logS)": -8.848364200000002,
"LogP": 0.9944000000000004,
"Molecular Weight": 503.53100000000023,
"QED": 0.40452352869407465
} | C24H30FN5O6 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C([8*])(C)C', '[14*]c1nc([14*])n(C)c(=O)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc([14*])n(C)c(=O)c1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])... |
COc1ccc(CC(C)CNC(=O)C2CCOCC2)cc1 | {
"ESOL (logS)": -7.3450822,
"LogP": 2.4166000000000007,
"Molecular Weight": 291.39099999999996,
"QED": 0.8753494415734681
} | C17H25NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC(C)C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']], ['[4*]CC(C)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O/N=C/c1ncc(CCCCCNc2c3c(nc4ccccc24)CCCC3)cc1O | {
"ESOL (logS)": -10.727722800000004,
"LogP": 4.847200000000005,
"Molecular Weight": 404.51400000000024,
"QED": 0.21611232793848634
} | C24H28N4O2 | ['[16*]c1cnc(/C=N/O)c(O)c1', '[4*]CCCCC[8*]', '[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2'] | [['[4*]CCCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', ['5', '16']], ['[4*]CCCCC[8*]', '[16*]c1cnc(/C=N/O)c(O)c1', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CNC(=N)N)NC(=O)[C@H](CNC(=N)N)NC(=O)[C@@H](C)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CNC(=N)N)C(=O)N[C@@H](CNC(=N)N)C(=O)N[C@H](Cc1cnc[nH]1)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C | {
"ESOL (logS)": -36.567692600000065,
"LogP": -11.230279999999892,
"Molecular Weight": 1703.995,
"QED": 0.018432756501461835
} | C71H122N36O14 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H](C)N', '[5*]... | [['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*... |
NC(=O)COC(=O)c1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -5.3759836,
"LogP": 1.9957,
"Molecular Weight": 255.27300000000002,
"QED": 0.8493145845076158
} | C15H13NO3 | ['[4*]CC(N)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CCOc1ncccc1C(=O)N1CCOc2ccc(F)cc21 | {
"ESOL (logS)": -5.3452090000000005,
"LogP": 2.6586000000000007,
"Molecular Weight": 302.305,
"QED": 0.8744244677282794
} | C16H15FN2O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCOc2ccc(F)cc21'] | [['[1*]C([6*])=O', '[5*]N1CCOc2ccc(F)cc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
CCC(CC)C(=O)Nc1cc2c(cc1Br)OCCO2 | {
"ESOL (logS)": -6.835727200000003,
"LogP": 3.5950000000000024,
"Molecular Weight": 328.20600000000013,
"QED": 0.9186816316024057
} | C14H18BrNO3 | ['[1*]C(=O)C(CC)CC', '[5*]N[5*]', '[16*]c1cc2c(cc1Br)OCCO2'] | [['[1*]C(=O)C(CC)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc2c(cc1Br)OCCO2', ['5', '16']]] |
C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)O[C@@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@](C)(O[C@H]6CC[C@H](O[C@H]7CC[C@H](O)[C@H](C)O7)[C@H](C)O6)C[C@@]5(O)C=C4)C[C@H]3O[C@H]2CC1=O | {
"ESOL (logS)": -9.0607906,
"LogP": 2.7406000000000006,
"Molecular Weight": 824.8730000000002,
"QED": 0.3352108971322052
} | C43H52O16 | ['[13*][C@H]1C[C@H]2O[C@H]3CC(=O)[C@H](C)O[C@H]3O[C@@H]2[C@@H](C)O1', '[15*][C@@]1(C)CC(=O)[C@]2(O)C3=C(C=C[C@]2(O)C1)C(=O)c1c(ccc([16*])c1O)C3=O', '[3*]O[3*]', '[13*][C@H]1CC[C@H]([15*])[C@H](C)O1', '[3*]O[3*]', '[13*][C@H]1CC[C@H](O)[C@H](C)O1'] | [['[3*]O[3*]', '[15*][C@@]1(C)CC(=O)[C@]2(O)C3=C(C=C[C@]2(O)C1)C(=O)c1c(ccc([16*])c1O)C3=O', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1CC[C@H]([15*])[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1CC[C@H](O)[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1CC[C@H]([15*])[C@H](C)O1', ['3', '15']], ['[13*][C@H]1C[C@... |
CCOC(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1 | {
"ESOL (logS)": -6.986891000000003,
"LogP": 3.6469200000000015,
"Molecular Weight": 379.2470000000002,
"QED": 0.7001006097178275
} | C17H16Cl2N4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cn2c([14*])c([16*])c(C)nc2n1', '[16*]c1ccc(Cl)cc1Cl', '[8*]CN'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cn2c([14*])c([16*])c(C)nc2n1', ['6', '14']], ['[8*]CN', '[14*]c1cn2c([14*])c([16*])c(C)nc2n1', ['8', '16']], ['[14*]c1cn2c([14*])c([16*])c(C)nc2n1', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']]] |
N#Cc1cccc(C2Nc3ccccc3C(=O)N2C2CC2)c1 | {
"ESOL (logS)": -4.920819000000002,
"LogP": 3.287180000000001,
"Molecular Weight": 289.3380000000001,
"QED": 0.9226330205872125
} | C18H15N3O | ['[16*]c1cccc(C#N)c1', '[10*]N1C(=O)c2ccccc2NC1[13*]', '[15*]C1CC1'] | [['[10*]N1C(=O)c2ccccc2NC1[13*]', '[15*]C1CC1', ['10', '15']], ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1cccc(C#N)c1', ['13', '16']]] |
O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -14.042444600000001,
"LogP": 2.4629000000000003,
"Molecular Weight": 584.6480000000004,
"QED": 0.1810295997129781
} | C33H33FN4O5 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[1*]C(=O)C(=O)[C@@H]([4*])C[8*]', '[15*][C@@H]1CCNC1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5... |
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