smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC12CC3CC(CC(C3)C1)C2)N1C(=O)CC1c1cc(F)c(F)c(F)c1 | {
"ESOL (logS)": -11.320257000000003,
"LogP": 6.036500000000005,
"Molecular Weight": 586.0100000000004,
"QED": 0.2425148503850636
} | C30H27ClF3N3O4 | ['[6*]C(=O)O', '[14*]c1[nH]c2cc(Cl)ccc2c1[16*]', '[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', '[10*]N1C(=O)CC1[13*]', '[16*]c1cc(F)c(F)c(F)c1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['5', '15']], ['[6*]C(=O)O', '[14*]c1[nH]c2cc(Cl)ccc2c1[16*]', ['6', '14']], ['[1*]C(=O)C([8*])[8*]', '[10*]N1C(=O)CC1[13*]', ['8', '10']], ['[1*]C(=O)C([8*])[8*]', '[14*]c1[nH]c2cc(Cl)ccc2c1[16*]', ['8', '16']], ['[10*]N1C(=... |
O=C(CN1CC=C(c2ccc(O)cc2)CC1)NCCc1cccs1 | {
"ESOL (logS)": -7.835347800000001,
"LogP": 2.9017000000000017,
"Molecular Weight": 342.46400000000006,
"QED": 0.8486362937302533
} | C19H22N2O2S | ['[1*]C(=O)C[4*]', '[5*]N1CC=C(c2ccc(O)cc2)CC1', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC=C(c2ccc(O)cc2)CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1occc1COC(=O)C1(c2ccccc2F)CC1 | {
"ESOL (logS)": -6.508939800000002,
"LogP": 3.5021200000000023,
"Molecular Weight": 274.29100000000005,
"QED": 0.800940620567842
} | C16H15FO3 | ['[16*]c1ccoc1C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1([15*])CC1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1F', ['15', '16']]] |
Cc1cnc(NCCSc2snnc2C)nc1-c1ccnn1C | {
"ESOL (logS)": -7.3806058000000005,
"LogP": 2.54964,
"Molecular Weight": 347.47300000000007,
"QED": 0.5418687947385898
} | C14H17N7S2 | ['[14*]c1ncc(C)c([14*])n1', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[14*]c1snnc1C', '[14*]c1ccnn1C'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ncc(C)c([14*])n1', ['5', '14']], ['[11*]S[11*]', '[14*]c1snnc1C', ['11', '14']], ['[14*]c1ncc(C)c([14*])n1', '[14*]c1ccnn1C', ['14', '14']]] |
Cc1cc2ncn(CC3CCN(C(=O)c4c(C)nc5ccccn45)CC3)c2cc1C | {
"ESOL (logS)": -6.841232600000002,
"LogP": 4.161660000000003,
"Molecular Weight": 401.5140000000001,
"QED": 0.5179074200403153
} | C24H27N5O | ['[9*]n1cnc2cc(C)c(C)cc21', '[8*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1c(C)nc2ccccn12'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1c(C)nc2ccccn12', ['6', '14']], ['[8*]C[8*]', '[9*]n1cnc2cc(C)c(C)cc21', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
COc1cc2c(c(OC)c1)C(c1ccccc1F)CC(=O)N2 | {
"ESOL (logS)": -5.753875400000001,
"LogP": 3.317000000000001,
"Molecular Weight": 301.31700000000006,
"QED": 0.9457857608347352
} | C17H16FNO3 | ['[3*]OC', '[16*]c1cc([16*])c2c(c1)NC(=O)CC2c1ccccc1F', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c2c(c1)NC(=O)CC2c1ccccc1F', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2c(c1)NC(=O)CC2c1ccccc1F', ['3', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(C)C)C(=O)O | {
"ESOL (logS)": -19.810101999999993,
"LogP": -3.687600000000005,
"Molecular Weight": 877.9499999999998,
"QED": 0.04500682336572859
} | C39H59N9O14 | ['[4*][C@H](C(=O)O)[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(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*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]... | [['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']... |
CC(C)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1C(C)C | {
"ESOL (logS)": -9.010071400000003,
"LogP": 6.047000000000005,
"Molecular Weight": 310.39700000000005,
"QED": 0.6834180728593315
} | C19H22N2O2 | ['[8*]C(C)C', '[16*]c1ccc(/N=N/c2ccc([16*])c([16*])c2)cc1', '[6*]C(=O)O', '[8*]C(C)C'] | [['[6*]C(=O)O', '[16*]c1ccc(/N=N/c2ccc([16*])c([16*])c2)cc1', ['6', '16']], ['[8*]C(C)C', '[16*]c1ccc(/N=N/c2ccc([16*])c([16*])c2)cc1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc(/N=N/c2ccc([16*])c([16*])c2)cc1', ['8', '16']]] |
COCCN(Cc1ccccc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -10.527434400000002,
"LogP": 4.206400000000004,
"Molecular Weight": 373.45200000000006,
"QED": 0.5559368210408818
} | C24H23NO3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1... |
CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)C3CCC4N(C(=O)OC(C)(C)C)O3)c(F)c2)C(=O)O1 | {
"ESOL (logS)": -7.746980200000003,
"LogP": 3.5869000000000018,
"Molecular Weight": 518.5860000000004,
"QED": 0.6502620838108809
} | C26H35FN4O6 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])c(F)c1', '[1*]C(=O)N1OC2CCC1C21CCN([5*])CC1', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)N1OC2CCC1C21CCN([5*])CC1', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)N1OC2CCC1C21CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13... |
CC1(C)COc2cc(NC(=O)c3ccc(F)cc3)ccc2NC1=O | {
"ESOL (logS)": -5.189839600000001,
"LogP": 3.435100000000001,
"Molecular Weight": 328.343,
"QED": 0.8872903159683156
} | C18H17FN2O3 | ['[16*]c1ccc2c(c1)OCC(C)(C)C(=O)N2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCC(C)(C)C(=O)N2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
Cc1ccc(NC(=O)CSc2nc3ccccc3n3c(C)nnc23)cc1C | {
"ESOL (logS)": -7.156475400000002,
"LogP": 3.9335600000000026,
"Molecular Weight": 377.4730000000002,
"QED": 0.5456274404032915
} | C20H19N5OS | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2n2c(C)nnc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2ccccc2n2c(C)nnc12', ['11', '14']]] |
CCc1nc2ccc(N3CCN(CCO)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1 | {
"ESOL (logS)": -9.951945600000002,
"LogP": 4.041500000000003,
"Molecular Weight": 480.6130000000001,
"QED": 0.43088864583472736
} | C25H29FN6OS | ['[8*]CC', '[14*]c1nc2ccc([16*])cn2c1[14*]', '[5*]N1CCN([5*])CC1', '[4*]CCO', '[5*]N([5*])C', '[14*]c1csc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc2ccc([16*])cn2c1[14*]', ['5', '14']], ['[5*]N([5*])C', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2ccc([16*])cn2c1[14*]', ['5', '16']], ['[8*]CC', '[14*]c1nc2ccc([16*])cn2c1[14*]', ['8', '14']], ['[14*]c1csc([14*])n1',... |
COc1ccc(NC(=O)c2ccc3c(n2)NCCS3)cn1 | {
"ESOL (logS)": -4.8273388,
"LogP": 2.2550999999999997,
"Molecular Weight": 302.359,
"QED": 0.9054580758719628
} | C14H14N4O2S | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2c(n1)NCCS2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc2c(n1)NCCS2', ['6', '14']]] |
C[C@@H](Oc1cncc(-c2cnc(N3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl | {
"ESOL (logS)": -8.714122800000002,
"LogP": 4.534100000000003,
"Molecular Weight": 448.32900000000006,
"QED": 0.5789858987862392
} | C21H20Cl2FN5O | ['[4*][C@@H]([8*])C', '[3*]O[3*]', '[16*]c1cncc([16*])c1', '[14*]c1ncc([16*])cn1', '[5*]N1CCNCC1', '[16*]c1c(Cl)ccc(F)c1Cl'] | [['[3*]O[3*]', '[4*][C@@H]([8*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cncc([16*])c1', ['3', '16']], ['[5*]N1CCNCC1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[4*][C@@H]([8*])C', '[16*]c1c(Cl)ccc(F)c1Cl', ['8', '16']], ['[16*]c1cncc([16*])c1', '[14*]c1ncc([16*])cn1', ['16', '16']]] |
CCSc1nc2ncc3c(n2n1)CC(C)CC3=O | {
"ESOL (logS)": -3.8113145999999998,
"LogP": 2.0013,
"Molecular Weight": 262.33799999999997,
"QED": 0.7746644899303079
} | C12H14N4OS | ['[4*]CC', '[11*]S[11*]', '[14*]c1nc2ncc3c(n2n1)CC(C)CC3=O'] | [['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ncc3c(n2n1)CC(C)CC3=O', ['11', '14']]] |
O=[N+]([O-])c1ccc(N/N=C(\Cl)c2ccccc2)cc1 | {
"ESOL (logS)": -6.451908,
"LogP": 3.6073000000000013,
"Molecular Weight": 275.695,
"QED": 0.5264306179598385
} | C13H10ClN3O2 | ['O=[N+]([O-])c1ccc(N/N=C(\\Cl)c2ccccc2)cc1'] | [] |
C[C@@H](/N=C(\S)NCc1ccc(C(C)(C)C)cc1)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -8.681544200000005,
"LogP": 5.028900000000005,
"Molecular Weight": 371.50600000000014,
"QED": 0.25463473910534407
} | C20H25N3O2S | ['[5*]N/C(S)=N/[C@@H]([8*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[4*]C[8*]', '[5*]N/C(S)=N/[C@@H]([8*])C', ['4', '5']], ['[5*]N/C(S)=N/[C@@H]([8*])C', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCCc1nc2ccccc2s1)c1ccccn1 | {
"ESOL (logS)": -5.905001200000001,
"LogP": 2.663800000000001,
"Molecular Weight": 283.35600000000005,
"QED": 0.8005973310497514
} | C15H13N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2ccccc2s1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]CC[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)NCc2ccco2)cc1 | {
"ESOL (logS)": -11.363917800000003,
"LogP": 2.988900000000001,
"Molecular Weight": 478.5340000000002,
"QED": 0.333487343389753
} | C23H22N6O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1nc([14*])nc1[14*]', '[16*]c1ccncc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[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']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])nc1[1... |
Cn1ncc(C(=O)OCCOc2ccccc2F)c1-n1cccc1 | {
"ESOL (logS)": -7.5548432000000005,
"LogP": 2.585700000000001,
"Molecular Weight": 329.331,
"QED": 0.5151213443277908
} | C17H16FN3O3 | ['[14*]c1c([16*])cnn1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '16']], ['[9*]n1cccc1', '[14*]c1c([16*])cnn1C', ['9', '14']]] |
CC(C)(C)OC(=O)N1CCCC(C(=O)NC2CCCC2)C1 | {
"ESOL (logS)": -4.589897200000001,
"LogP": 2.6923000000000012,
"Molecular Weight": 296.41100000000006,
"QED": 0.8520473816273135
} | C16H28N2O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CC(N/N=C(\S)N(C)C1CCCCC1)c1nccc2ccccc12 | {
"ESOL (logS)": -7.334515400000002,
"LogP": 4.350700000000004,
"Molecular Weight": 342.512,
"QED": 0.37551382931080635
} | C19H26N4S | ['[5*]N(C)/C(S)=N/NC([8*])C', '[15*]C1CCCCC1', '[14*]c1nccc2ccccc12'] | [['[5*]N(C)/C(S)=N/NC([8*])C', '[15*]C1CCCCC1', ['5', '15']], ['[5*]N(C)/C(S)=N/NC([8*])C', '[14*]c1nccc2ccccc12', ['8', '14']]] |
COC(=O)c1ccc(CN(C)C(=O)C2CC(=O)N(C(C)C)C2)cc1 | {
"ESOL (logS)": -6.400634999999999,
"LogP": 1.6884999999999994,
"Molecular Weight": 332.40000000000003,
"QED": 0.7697145233159136
} | C18H24N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)C', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1... |
CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O.[Br-] | {
"ESOL (logS)": -24.048196600000004,
"LogP": 6.329700000000008,
"Molecular Weight": 688.7880000000001,
"QED": 0.09130594208443826
} | C38H58BrNO5 | ['[4*]CCCCCCCCCCCCCCCCCC', '[5*][N+]([5*])(C)C', '[4*]C[8*]', '[16*]c1cc([16*])c2c(c1)C(=O)c1cc([16*])cc([16*])c1C2=O', '[3*]OC', '[3*]OC', '[3*]OC', '[Br-]'] | [['[3*]OC', '[16*]c1cc([16*])c2c(c1)C(=O)c1cc([16*])cc([16*])c1C2=O', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2c(c1)C(=O)c1cc([16*])cc([16*])c1C2=O', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2c(c1)C(=O)c1cc([16*])cc([16*])c1C2=O', ['3', '16']], ['[4*]CCCCCCCCCCCCCCCCCC', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]C[... |
Cc1nn(C)c(C)c1S(=O)(=O)NCC(O)c1cccn1C | {
"ESOL (logS)": -5.1928732,
"LogP": 0.38733999999999946,
"Molecular Weight": 312.39500000000004,
"QED": 0.8355109952172437
} | C13H20N4O3S | ['[12*]S(=O)(=O)c1c(C)nn(C)c1C', '[5*]N[5*]', '[4*]CC([8*])O', '[14*]c1cccn1C'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)nn(C)c1C', ['5', '12']], ['[4*]CC([8*])O', '[14*]c1cccn1C', ['8', '14']]] |
Cc1cccc(CN2CCC3(CCCN(C(=O)c4ccsc4)C3)C2=O)n1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -7.017798000000001,
"LogP": 3.739720000000002,
"Molecular Weight": 483.5120000000001,
"QED": 0.7184412832804202
} | C22H24F3N3O4S | ['[14*]c1cccc(C)n1', '[8*]C[8*]', '[5*]N1CCCC2(CCN([10*])C2=O)C1', '[1*]C([6*])=O', '[16*]c1ccsc1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCCC2(CCN([10*])C2=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CCCC2(CCN([10*])C2=O)C1', ['8', '10']], ['[8*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']]] |
CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CCc1c2ccccc2cc2ccccc12)C(N)=O | {
"ESOL (logS)": -24.225980400000005,
"LogP": 6.2317000000000045,
"Molecular Weight": 801.9369999999999,
"QED": 0.04642144252631435
} | C47H51N3O9 | ['[4*][C@@H](C[8*])C(=O)C[C@@H](CC(C)C)C(N)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(=O)O', '[5*]N[5*]', '[1*]C(=O)CC[C@H]([4*])C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1c2ccccc2cc2ccccc12'] | [['[1*]C(=O)CC[C@H]([4*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[C@H]([4*])C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H](C[... |
CCC(C)C(=O)c1c(O)cc(O)c2c1oc1c(C(=O)C(C)CC)c(O)cc(O)c12 | {
"ESOL (logS)": -9.102227400000004,
"LogP": 4.866000000000006,
"Molecular Weight": 400.42700000000013,
"QED": 0.43469235953429697
} | C22H24O7 | ['[6*]C(=O)C(C)CC', '[16*]c1c(O)cc(O)c2c1oc1c([16*])c(O)cc(O)c12', '[6*]C(=O)C(C)CC'] | [['[6*]C(=O)C(C)CC', '[16*]c1c(O)cc(O)c2c1oc1c([16*])c(O)cc(O)c12', ['6', '16']], ['[6*]C(=O)C(C)CC', '[16*]c1c(O)cc(O)c2c1oc1c([16*])c(O)cc(O)c12', ['6', '16']]] |
COC(=O)c1ccc(C(=O)N(CCO)Cc2ccccc2)nc1 | {
"ESOL (logS)": -6.779741199999999,
"LogP": 1.5029,
"Molecular Weight": 314.34099999999995,
"QED": 0.8174846596045277
} | C17H18N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc... |
CC1CCN(C(=O)CSc2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)CC1 | {
"ESOL (logS)": -7.083929400000002,
"LogP": 3.525100000000002,
"Molecular Weight": 417.92200000000014,
"QED": 0.5160755511797894
} | C19H20ClN5O2S | ['[5*]N1CCC(C)CC1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1ncc2c(O)nc([14*])nc21', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1ncc2c(O)nc([14*])nc21', '[16*]c1ccc(Cl)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1ncc2c(O)nc([14*])nc21', ['11', '14']]] |
C[NH+](C)C(C)(C)CNC(=O)c1scnc1C1CC1 | {
"ESOL (logS)": -5.2983592,
"LogP": 0.6733999999999993,
"Molecular Weight": 268.406,
"QED": 0.8245272587988295
} | C13H22N3OS+ | ['[5*][NH+](C)C', '[4*]CC([4*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])(C)C', '[5*][NH+](C)C', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
COc1c(CNC2CCCOc3ccc(F)cc32)c(C)nn1C | {
"ESOL (logS)": -6.198379600000001,
"LogP": 2.8797200000000016,
"Molecular Weight": 319.38000000000005,
"QED": 0.9412447592268882
} | C17H22FN3O2 | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[4*]C[8*]', '[5*]NC1CCCOc2ccc(F)cc21'] | [['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[4*]C[8*]', '[5*]NC1CCCOc2ccc(F)cc21', ['4', '5']], ['[4*]C[8*]', '[14*]c1c([16*])c(C)nn1C', ['8', '16']]] |
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(Br)(Br)[C@@H]1O)Oc1ccccc1 | {
"ESOL (logS)": -12.075422800000002,
"LogP": 2.7033000000000005,
"Molecular Weight": 654.2490000000003,
"QED": 0.1961654487525977
} | C21H27Br2N4O8P | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)C1(Br)Br', '[9*]n1ccc(N)nc1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)C1(Br)Br', ['8', '13']], ['... |
CNC(=O)N1CCN(c2nc3ccccc3n3cccc23)CC1 | {
"ESOL (logS)": -3.395919600000001,
"LogP": 1.9488999999999999,
"Molecular Weight": 309.37300000000016,
"QED": 0.7473488150503793
} | C17H19N5O | ['[5*]NC', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1nc2ccccc2n2cccc12'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2ccccc2n2cccc12', ['5', '14']]] |
COc1ccccc1CN(C)CC(=O)NC1CCCc2ccccc21 | {
"ESOL (logS)": -8.2065002,
"LogP": 3.320800000000002,
"Molecular Weight": 338.451,
"QED": 0.8783993058280787
} | C21H26N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]NC1CCCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]NC1CCCc2ccccc21', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2ncsc12)N1CCCCC1 | {
"ESOL (logS)": -8.208526800000005,
"LogP": 4.485700000000003,
"Molecular Weight": 480.40900000000033,
"QED": 0.5972217094204109
} | C19H18BrN3O3S2 | ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2ncsc12', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2ncsc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1[16*]', ['6', '16']]] |
CCOCC(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2C)CC1 | {
"ESOL (logS)": -7.1798496000000025,
"LogP": 2.862020000000001,
"Molecular Weight": 338.83500000000015,
"QED": 0.8977062839378989
} | C17H23ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[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']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
COc1ccccc1-c1nnc(SCc2cc(=O)c(O)co2)n1C | {
"ESOL (logS)": -6.6256900000000005,
"LogP": 2.4417999999999997,
"Molecular Weight": 345.38000000000005,
"QED": 0.7102636670340177
} | C16H15N3O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cc(=O)c(O)co1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cc(=O)c(O)co1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CC(C)OC(=O)[C@@H](CO[P@@]1(=O)CO[C@@H](Cn2cnc3c(N)nc(N)nc32)CO1)NC(=O)[C@@H](N)C(C)C | {
"ESOL (logS)": -9.324333400000004,
"LogP": -0.0069999999999965645,
"Molecular Weight": 528.5070000000002,
"QED": 0.23555070143222567
} | C20H33N8O7P | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C[4*]', '[3*]O[P@@]1(=O)CO[C@@H]([13*])CO1', '[8*]C[8*]', '[9*]n1cnc2c(N)nc(N)nc21', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C(C)C'] | [['[1*]C(=O)[C@H]([4*])C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H](N)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[P@@]1(=O)CO[C@@H]([13*])CO1', '[1*]C(=O)[C@H]([4*])C[4*]', ['3', '4']], ['[1*]C(=O)[C@H]([4*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cnc2c(N)nc(N... |
CN1CCN(c2cccc3c2N=C2SC=CC2N=C3)CC1 | {
"ESOL (logS)": -3.6940730000000004,
"LogP": 2.5300000000000002,
"Molecular Weight": 298.4150000000001,
"QED": 0.7981731873358368
} | C16H18N4S | ['[5*]N1CCN(C)CC1', '[16*]c1cccc2c1N=C1SC=CC1N=C2'] | [['[5*]N1CCN(C)CC1', '[16*]c1cccc2c1N=C1SC=CC1N=C2', ['5', '16']]] |
O=S(=O)(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -9.760190400000003,
"LogP": 4.076900000000003,
"Molecular Weight": 403.50700000000006,
"QED": 0.5057579967526848
} | C23H21N3O2S | ['[12*]S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([16*])c([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[8*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCc1nn(C)c2c1CN(c1ncnn3c(C)nc(-c4ccc(F)cc4Cl)c13)CC2 | {
"ESOL (logS)": -6.601590400000003,
"LogP": 3.7508200000000036,
"Molecular Weight": 425.89900000000017,
"QED": 0.4998715242356713
} | C21H21ClFN7 | ['[8*]CC', '[5*]N1CCc2c(c([14*])nn2C)C1', '[14*]c1ncnn2c(C)nc([14*])c12', '[16*]c1ccc(F)cc1Cl'] | [['[5*]N1CCc2c(c([14*])nn2C)C1', '[14*]c1ncnn2c(C)nc([14*])c12', ['5', '14']], ['[8*]CC', '[5*]N1CCc2c(c([14*])nn2C)C1', ['8', '14']], ['[14*]c1ncnn2c(C)nc([14*])c12', '[16*]c1ccc(F)cc1Cl', ['14', '16']]] |
CCCn1ccc(C(=O)NC(C)c2ccc(C)cc2C)n1 | {
"ESOL (logS)": -7.188016400000002,
"LogP": 3.400940000000002,
"Molecular Weight": 285.391,
"QED": 0.9148786060404235
} | C17H23N3O | ['[8*]CCC', '[9*]n1ccc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(C)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]CCC', '[9*]n1ccc([14*])n1', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccc(C)cc1C', ['8', '16']]] |
Cc1ccc(S(=O)(=O)N2CCN(CCCCOc3cccc(NC(=O)NC45CC6CC(CC(C6)C4)C5)c3)CC2)cc1 | {
"ESOL (logS)": -13.686945600000005,
"LogP": 5.2508200000000045,
"Molecular Weight": 580.7950000000002,
"QED": 0.3748183338002146
} | C32H44N4O4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1CCN([5*])CC1', '[4*]CCCC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16... |
O=C(C1CCOC1)N1CCCC2(CCN(c3ccccc3)C2=O)C1 | {
"ESOL (logS)": -4.4613724,
"LogP": 2.0686,
"Molecular Weight": 328.4120000000001,
"QED": 0.834967833661736
} | C19H24N2O3 | ['[1*]C([6*])=O', '[15*]C1CCOC1', '[5*]N1CCCC2(CCN([10*])C2=O)C1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC2(CCN([10*])C2=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CCOC1', ['6', '15']], ['[5*]N1CCCC2(CCN([10*])C2=O)C1', '[16*]c1ccccc1', ['10', '16']]] |
Cc1ccc(C)c(C(=O)OCCn2nc3ccccn3c2=O)c1 | {
"ESOL (logS)": -5.575313400000001,
"LogP": 1.9698399999999998,
"Molecular Weight": 311.34100000000007,
"QED": 0.6910155870911259
} | C17H17N3O3 | ['[16*]c1cc(C)ccc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1nc2ccccn2c1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']], ['[4*]CC[8*]', '[9*]n1nc2ccccn2c1=O', ['8', '9']]] |
O=C(Cc1ccc(Cl)cc1)Nc1cncc(C(=O)c2cn(C3(CO)COC3)c3ncncc23)c1 | {
"ESOL (logS)": -8.967140600000002,
"LogP": 2.6097,
"Molecular Weight": 477.9080000000003,
"QED": 0.39249542523485714
} | C24H20ClN5O4 | ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1cncc([16*])c1', '[6*]C([6*])=O', '[9*]n1cc([16*])c2cncnc21', '[15*]C1([15*])COC1', '[8*]CO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cncc([16*])c1', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2cncnc21', ['6', '16']], ['[8*]CO', '[15*]C1([15*])COC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[9*... |
O=C(NCc1cc(Cl)ccc1F)c1cnc2nc[nH]c2c1 | {
"ESOL (logS)": -5.3078664,
"LogP": 2.6803999999999997,
"Molecular Weight": 304.712,
"QED": 0.781285074562622
} | C14H10ClFN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(Cl)ccc1F', '[16*]c1cnc2nc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2nc[nH]c2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc(Cl)ccc1F', ['8', '16']]] |
CN[C@@H]1CCN(c2nc(N)nc3c2oc2ccc(F)cc23)C1 | {
"ESOL (logS)": -3.854317,
"LogP": 1.8953999999999998,
"Molecular Weight": 301.32500000000005,
"QED": 0.7522469520606732
} | C15H16FN5O | ['[5*]NC', '[5*]N1CC[C@@H]([15*])C1', '[14*]c1nc(N)nc2c1oc1ccc(F)cc12'] | [['[5*]N1CC[C@@H]([15*])C1', '[14*]c1nc(N)nc2c1oc1ccc(F)cc12', ['5', '14']], ['[5*]NC', '[5*]N1CC[C@@H]([15*])C1', ['5', '15']]] |
O=C(NCC(c1ccco1)N1CCN(c2ccccc2)CC1)C(=O)NC1CCCC1 | {
"ESOL (logS)": -7.823488600000001,
"LogP": 2.3179,
"Molecular Weight": 410.51800000000026,
"QED": 0.7149673670978359
} | C23H30N4O3 | ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1ccco1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]CC([4*])[8*]',... |
NC(=NOC(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1 | {
"ESOL (logS)": -5.037004400000001,
"LogP": 1.4670999999999998,
"Molecular Weight": 286.247,
"QED": 0.29845745874958546
} | C13H10N4O4 | ['[3*]ON=C(N)c1ccccn1', '[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[3*]ON=C(N)c1ccccn1', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1', ['6', '16']]] |
CC(C)(C)c1nnc2sc(COc3ccc(Cl)cc3Cl)nn2c1=O | {
"ESOL (logS)": -6.336170200000002,
"LogP": 3.729300000000003,
"Molecular Weight": 385.2760000000001,
"QED": 0.6872982735826553
} | C15H14Cl2N4O2S | ['[8*]C(C)(C)C', '[14*]c1nn2c(=O)c([14*])nnc2s1', '[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']], ['[8*]C(C)(C)C', '[14*]c1nn2c(=O)c([14*])nnc2s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nn2c(=O)c([14*])nnc2s1', ['8', '14']]] |
O=C(O)CC1OCCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12 | {
"ESOL (logS)": -10.944545200000004,
"LogP": 6.442700000000006,
"Molecular Weight": 473.4910000000002,
"QED": 0.4474548611380439
} | C26H26F3NO4 | ['[16*]c1ccc2c(c1)cc1n2CCOC1CC(=O)O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[15*]C1CCCC1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)cc1n2CCOC1CC(=O)O', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[15*]C1CCCC1', '[16*]c1ccc([16*])c([16*])c1', ['15', '16']]] |
O=C(CCc1ccc(=O)[nH]n1)N1CCCC(c2ccn[nH]2)C1 | {
"ESOL (logS)": -4.796403999999999,
"LogP": 0.8317999999999994,
"Molecular Weight": 301.34999999999997,
"QED": 0.8742429271525438
} | C15H19N5O2 | ['[1*]C(=O)CC[8*]', '[14*]c1ccc(=O)[nH]n1', '[5*]N1CCCC([15*])C1', '[14*]c1ccn[nH]1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1ccc(=O)[nH]n1', ['8', '14']], ['[14*]c1ccn[nH]1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
Cc1cc(C)cc(C(=O)C2(NC(=O)c3ccc4c(c3C)CCCO4)CCCCC2)c1 | {
"ESOL (logS)": -8.359385400000004,
"LogP": 5.2524600000000055,
"Molecular Weight": 405.53800000000035,
"QED": 0.7067707099638486
} | C26H31NO3 | ['[16*]c1cc(C)cc(C)c1', '[6*]C([6*])=O', '[15*]C1([15*])CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1C)CCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[6*]C([6*])=O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1cc(C)cc(C)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1C)CCCO2', ['6', '16']]] |
Nc1cc(C(=O)CCNc2ccccc2)ccc1Cl | {
"ESOL (logS)": -7.185929200000002,
"LogP": 3.6071000000000026,
"Molecular Weight": 274.75100000000003,
"QED": 0.6468437997178006
} | C15H15ClN2O | ['[16*]c1ccc(Cl)c(N)c1', '[4*]CCC([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[4*]CCC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CCC([6*])=O', '[16*]c1ccc(Cl)c(N)c1', ['6', '16']]] |
O=C(NCCCOC1CCCC1)NCc1cc(=O)[nH]c2ccccc12 | {
"ESOL (logS)": -8.4395054,
"LogP": 2.6766000000000005,
"Molecular Weight": 343.42699999999996,
"QED": 0.675990720062875
} | C19H25N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[15*]C1CCCC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(=O)[nH]c2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(=O)[nH]c2ccccc12', ['8', '16']]] |
CNC1=Nc2ccccc2C(c2ccccc2F)=N[C@@H]1Cc1c[nH]c2ccccc12 | {
"ESOL (logS)": -7.349888800000002,
"LogP": 5.0187000000000035,
"Molecular Weight": 396.4690000000001,
"QED": 0.5020139785511729
} | C25H21FN4 | ['[13*][C@H]1N=C(c2ccccc2F)c2ccccc2N=C1NC', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[8*]C[8*]', '[13*][C@H]1N=C(c2ccccc2F)c2ccccc2N=C1NC', ['8', '13']], ['[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
c1cc(CCn2ccnc2)c2cccnc2c1 | {
"ESOL (logS)": -4.9309498000000005,
"LogP": 2.6740000000000013,
"Molecular Weight": 223.27900000000002,
"QED": 0.6831104323751874
} | C14H13N3 | ['[16*]c1cccc2ncccc12', '[8*]CC[8*]', '[9*]n1ccnc1'] | [['[8*]CC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]CC[8*]', '[16*]c1cccc2ncccc12', ['8', '16']]] |
CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(Br)cc1)N1C(=O)N(c3cccc(Br)c3)C(=O)[C@@]21Cc1ccccc1 | {
"ESOL (logS)": -10.514637400000003,
"LogP": 6.116300000000006,
"Molecular Weight": 665.382,
"QED": 0.2489510206999278
} | C31H27Br2N3O4 | ['[8*]C(C)(C)C', '[10*]N1C(=O)[C@H]2[C@@H]([13*])N3C(=O)N([10*])C(=O)[C@@]3([15*])[C@H]2C1=O', '[16*]c1ccc(Br)cc1', '[16*]c1cccc(Br)c1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C(C)(C)C', '[10*]N1C(=O)[C@H]2[C@@H]([13*])N3C(=O)N([10*])C(=O)[C@@]3([15*])[C@H]2C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)[C@H]2[C@@H]([13*])N3C(=O)N([10*])C(=O)[C@@]3([15*])[C@H]2C1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1C(=O)[C@H]2[C@@H]([13*])N3C(=O)N([10*])C(=O)[C@@]3... |
CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(F)cc2)cc1 | {
"ESOL (logS)": -10.1978294,
"LogP": 1.7691999999999999,
"Molecular Weight": 382.4570000000001,
"QED": 0.5453286009498417
} | C18H23FN2O4S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['... |
[2H][C@@]1(C)Cn2ncc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12 | {
"ESOL (logS)": -6.253028831023602,
"LogP": 2.9605000000000015,
"Molecular Weight": 449.9861017780002,
"QED": 0.6209454282172964
} | C20H25ClN6O2S | ['[5*]N1Cc2c([16*])cnn2C[C@@]1([2H])C', '[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', '[16*]c1cc(Cl)nc2[nH]ccc12'] | [['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1Cc2c([16*])cnn2C[C@@]1([2H])C', '[16*]c1cc(Cl)nc2[nH]ccc12', ['5', '16']], ['[5*]N1CCC([15*])CC1', '[5*]N1Cc2c([16*])cnn2C[C@@]1([2H])C', ['15', '16']]] |
Cc1ccsc1CNC(=O)COc1ccccc1NC(=O)C1CC1 | {
"ESOL (logS)": -8.7126418,
"LogP": 3.100220000000001,
"Molecular Weight": 344.43600000000015,
"QED": 0.8109204308207647
} | C18H20N2O3S | ['[14*]c1sccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']],... |
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Cl)c3c(N)ncnc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -11.344235200000004,
"LogP": 3.505800000000002,
"Molecular Weight": 574.1260000000003,
"QED": 0.24398245754122788
} | C28H40ClN7O4 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cc(Cl)c2c(N)ncnc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']... |
O=C1NC(=O)C(Cc2ccc3c(c2)CC[C@@H](Cc2ccccc2)O3)S1 | {
"ESOL (logS)": -6.8770566,
"LogP": 3.517000000000002,
"Molecular Weight": 353.443,
"QED": 0.9137391582328371
} | C20H19NO3S | ['[13*]C1SC(=O)NC1=O', '[8*]C[8*]', '[13*][C@@H]1CCc2cc([16*])ccc2O1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[13*]C1SC(=O)NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1CCc2cc([16*])ccc2O1', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1CCc2cc([16*])ccc2O1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)CCCNC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1 | {
"ESOL (logS)": -10.8098948,
"LogP": 3.5505000000000013,
"Molecular Weight": 419.5290000000001,
"QED": 0.4616561358733524
} | C24H29N5O2 | ['[4*]CCCC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1N', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1N', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1',... |
CCOC(=O)N1CCN(CC(=O)c2c[nH]c3cc(OC)ccc23)CC1 | {
"ESOL (logS)": -6.629452800000001,
"LogP": 2.1333,
"Molecular Weight": 345.39900000000017,
"QED": 0.8404995194081126
} | C18H23N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC([6*])=O', '[16*]c1ccc2c([16*])c[nH]c2c1', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc2c([16*])c[nH]c2c1', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc2c([16*])c[nH]c2c1', ['6', '16']]] |
Cn1c(NCc2ccccc2)nc2cc(-c3cccc(C(F)(F)F)c3)sc2c1=O | {
"ESOL (logS)": -8.314255000000003,
"LogP": 5.292900000000002,
"Molecular Weight": 415.4400000000001,
"QED": 0.4925155441677929
} | C21H16F3N3OS | ['[14*]c1cc2nc([14*])n(C)c(=O)c2s1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2nc([14*])n(C)c(=O)c2s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1cc2nc([14*])n(C)c(=O)c2s1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCCn1nc(C(=O)N2CCCC(c3nc(C)cs3)C2)ccc1=O | {
"ESOL (logS)": -6.087979800000001,
"LogP": 2.4380200000000007,
"Molecular Weight": 346.4560000000001,
"QED": 0.8526052698640731
} | C17H22N4O2S | ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1nc(C)cs1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[14*]c1nc(C)cs1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
C[C@@H](Nc1c(Nc2ccnc(Nc3ncccn3)c2)c(=O)c1=O)c1ccccc1 | {
"ESOL (logS)": -8.660350000000001,
"LogP": 3.1279000000000012,
"Molecular Weight": 386.41500000000013,
"QED": 0.4157952146373466
} | C21H18N6O2 | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[14*]c1ncccn1', '[16*]c1ccccc1'] | [['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '16']], ['[4*][C@@... |
Cc1cccc(OCC(=O)NC(C)C(=O)N2CCCCC2)c1 | {
"ESOL (logS)": -6.354560600000001,
"LogP": 1.8910199999999993,
"Molecular Weight": 304.3900000000001,
"QED": 0.9035224551366473
} | C17H24N2O3 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']]] |
O=C([C@@H]1C[C@H](n2cc(C3CCCCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1 | {
"ESOL (logS)": -10.155734200000003,
"LogP": 4.113100000000004,
"Molecular Weight": 463.6260000000003,
"QED": 0.6194777929935599
} | C27H37N5O2 | ['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', '[9*]n1cc([14*])nn1', '[15*]C1CCCCC1', '[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['6', '13']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['9', '15']], ['[9*]n1cc... |
Cc1cc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c2c(N)onc2n1 | {
"ESOL (logS)": -8.2362228,
"LogP": 6.096620000000001,
"Molecular Weight": 461.83100000000013,
"QED": 0.3417260344698469
} | C21H15ClF3N5O2 | ['[16*]c1cc(C)nc2noc(N)c12', '[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']], ['[16*]c1cc(C)nc2noc(N)c12', '[16*]c1ccc([16*])cc1', ['16', '16'... |
O=C(NCC1COC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1 | {
"ESOL (logS)": -10.798678400000004,
"LogP": 4.869600000000004,
"Molecular Weight": 522.392,
"QED": 0.36111436626468024
} | C26H21Cl2N5O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1COC1', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1Cl', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1Cl', ['6', '16']], ['[4*]C[8*]', '... |
O=C(Nc1nc(C2CC2)cs1)c1ccnc(OC2CCC2)c1 | {
"ESOL (logS)": -7.366900600000003,
"LogP": 3.5991000000000026,
"Molecular Weight": 315.39800000000014,
"QED": 0.9153732691570827
} | C16H17N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[15*]C1CC1', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
O=C(CSc1nnc2n1CCN2c1ccccc1)N1CCCC1 | {
"ESOL (logS)": -5.797368800000001,
"LogP": 2.1443000000000003,
"Molecular Weight": 329.42900000000014,
"QED": 0.8046132355919197
} | C16H19N5OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[5*]N1CCn2c([14*])nnc21', '[16*]c1ccccc1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCn2c([14*])nnc21', '[16*]c1ccccc1', ['5', '16']], ['[11*]S[11*]', '[5*]N1CCn2c([14*])nnc21', ['11', '14']]] |
Cc1cc(-c2ccc(CN3Cc4ccccc4C3)cc2)ccc1S(=O)(=O)NCCN1CCCC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -12.220704600000005,
"LogP": 5.185220000000004,
"Molecular Weight": 589.6800000000005,
"QED": 0.37633445536534915
} | C30H34F3N3O4S | ['[12*]S(=O)(=O)c1ccc([16*])cc1C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1Cc2ccccc2C1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCC1', 'O=C(O)C(F)(F)F'] | [['[4*]C[8*]', '[5*]N1Cc2ccccc2C1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1C', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[12*]S(=O)(=O)c1ccc([16*])cc1C', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
COc1cc(OC)c(C(=O)/C=C/c2c(C)[nH]c3ccc(OC)cc23)c(OC)c1 | {
"ESOL (logS)": -9.765150200000003,
"LogP": 4.406820000000003,
"Molecular Weight": 381.42800000000017,
"QED": 0.4849856280069896
} | C22H23NO5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[6*]C(=O)C=[7*]', '[7*]=Cc1c(C)[nH]c2ccc([16*])cc12', '[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', '[7*]=Cc1c(C)[nH]c2ccc([16*])cc12', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['6', '16']... |
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cncn1-c1ccccc1 | {
"ESOL (logS)": -7.434859400000001,
"LogP": 2.9091000000000014,
"Molecular Weight": 396.472,
"QED": 0.7186797588153637
} | C20H20N4O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCC1', '[9*]n1cncc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cncc1[14*]', ['6', '14']], ['[9*]n1cncc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccccc1CC(=O)N1CCN(C(C#N)c2ccccc2)CC1 | {
"ESOL (logS)": -7.109962200000001,
"LogP": 2.6467800000000006,
"Molecular Weight": 349.4340000000001,
"QED": 0.8326647315314261
} | C21H23N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C([8*])C#N', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C([8*])C#N', '[16*]c1ccccc1', ['8', '16']]] |
NC1(c2ccc(-c3nc4ccc(-n5cccn5)cn4c3-c3ccccc3)cc2)CCC1 | {
"ESOL (logS)": -8.189028000000004,
"LogP": 5.191900000000004,
"Molecular Weight": 405.5050000000002,
"QED": 0.4474423558698097
} | C26H23N5 | ['[15*]C1(N)CCC1', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccc([16*])cn2c1[14*]', '[9*]n1cccn1', '[16*]c1ccccc1'] | [['[9*]n1cccn1', '[14*]c1nc2ccc([16*])cn2c1[14*]', ['9', '16']], ['[14*]c1nc2ccc([16*])cn2c1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nc2ccc([16*])cn2c1[14*]', '[16*]c1ccccc1', ['14', '16']], ['[15*]C1(N)CCC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CC(C)Cc1nnc(NC(=O)c2cc(=O)c3ccccc3o2)s1 | {
"ESOL (logS)": -6.330201200000001,
"LogP": 3.0953000000000017,
"Molecular Weight": 329.38100000000003,
"QED": 0.7947602626414636
} | C16H15N3O3S | ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2ccccc2o1', ['6', '14']], ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Cc1cnn(CCC(=O)NC(c2nc3ccccc3[nH]2)C(C)C)c1 | {
"ESOL (logS)": -7.7735738,
"LogP": 2.971420000000001,
"Molecular Weight": 325.41600000000005,
"QED": 0.7313782302631647
} | C18H23N5O | ['[9*]n1cc(C)cn1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C([8*])C(C)C', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[4*]C([8*])C(C)C', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
Nc1sc2c(c1C(=O)c1ccc3ccccc3c1)CCCC2 | {
"ESOL (logS)": -5.855770600000001,
"LogP": 4.593300000000003,
"Molecular Weight": 307.4180000000002,
"QED": 0.7034498969861646
} | C19H17NOS | ['[16*]c1c(N)sc2c1CCCC2', '[6*]C([6*])=O', '[16*]c1ccc2ccccc2c1'] | [['[6*]C([6*])=O', '[16*]c1c(N)sc2c1CCCC2', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']]] |
C[C@@H]1C[C@@H]1C(=O)NNC(=O)CN1CCCc2ccccc21 | {
"ESOL (logS)": -4.294488599999999,
"LogP": 1.2426000000000001,
"Molecular Weight": 287.363,
"QED": 0.8223918190210993
} | C16H21N3O2 | ['[15*][C@H]1C[C@H]1C', '[4*]CC(=O)NNC([6*])=O', '[5*]N1CCCc2ccccc21'] | [['[4*]CC(=O)NNC([6*])=O', '[5*]N1CCCc2ccccc21', ['4', '5']], ['[4*]CC(=O)NNC([6*])=O', '[15*][C@H]1C[C@H]1C', ['6', '15']]] |
CC(=O)c1cc(C(=O)Nc2ccccc2OCC(C)C)n(C)c1 | {
"ESOL (logS)": -8.113511,
"LogP": 3.514800000000003,
"Molecular Weight": 314.38500000000005,
"QED": 0.829978530021659
} | C18H22N2O3 | ['[6*]C(C)=O', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])cn1C', ['6', '16']]] |
CCn1c(C(=O)Oc2ccc(CC(=O)OC)cc2)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1 | {
"ESOL (logS)": -16.056926400000005,
"LogP": 6.8512200000000085,
"Molecular Weight": 561.7190000000003,
"QED": 0.17761545520151004
} | C34H43NO6 | ['[8*]CC', '[9*]n1c([14*])ccc1[14*]', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[3*]OC', '[8*]C([8*])(CC)CC', '[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[4*]CC(=O)C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC(=O)C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1c([14*])ccc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1... |
CSc1ccc(C)c(C(=O)N2Cc3ccccc3CC2C(N)=O)c1 | {
"ESOL (logS)": -5.6514492,
"LogP": 2.7693199999999996,
"Molecular Weight": 340.4480000000001,
"QED": 0.8740438728895656
} | C19H20N2O2S | ['[11*]SC', '[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', ['1', '5']], ['[6*]C(N)=O', '[5*]N1Cc2ccccc2CC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[11*]SC', '[16*]c1ccc(C)c([16*])c1', ['11', '16']]] |
CC[C@H](C)[C@@H]1CN(C2C(C)(C)C2(C)C)[C@H](CC)C[NH2+]1 | {
"ESOL (logS)": -5.897161199999999,
"LogP": 2.4932999999999996,
"Molecular Weight": 267.48099999999994,
"QED": 0.8294215406311274
} | C17H35N2+ | ['[8*][C@@H](C)CC', '[5*]N1C[C@@H]([13*])[NH2+]C[C@H]1[13*]', '[15*]C1C(C)(C)C1(C)C', '[8*]CC'] | [['[5*]N1C[C@@H]([13*])[NH2+]C[C@H]1[13*]', '[15*]C1C(C)(C)C1(C)C', ['5', '15']], ['[8*][C@@H](C)CC', '[5*]N1C[C@@H]([13*])[NH2+]C[C@H]1[13*]', ['8', '13']], ['[8*]CC', '[5*]N1C[C@@H]([13*])[NH2+]C[C@H]1[13*]', ['8', '13']]] |
CCC(CC)C(=O)Nc1ccc(C(=O)Nc2nnc(C)s2)cc1 | {
"ESOL (logS)": -8.067377400000002,
"LogP": 3.4735200000000015,
"Molecular Weight": 332.4290000000001,
"QED": 0.8480739505712255
} | C16H20N4O2S | ['[1*]C(=O)C(CC)CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc(C)s1'] | [['[1*]C(=O)C(CC)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cn1c(-c2cccs2)nc2ccc(C(=O)NCc3ccc(F)cc3)c(O)c2c1=O | {
"ESOL (logS)": -6.975661400000002,
"LogP": 3.4367000000000023,
"Molecular Weight": 409.4420000000001,
"QED": 0.54087753126658
} | C21H16FN3O3S | ['[14*]c1nc2ccc([16*])c(O)c2c(=O)n1C', '[14*]c1cccs1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])c(O)c2c(=O)n1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1nc2ccc([16*])c(O)c2c(=O)n1C', '[14*]c1cccs1', ['14', '14']]] |
Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4csc(C)n4)ncc23)ccn1 | {
"ESOL (logS)": -6.709996000000001,
"LogP": 3.4149400000000014,
"Molecular Weight": 379.4490000000001,
"QED": 0.5034022990122328
} | C18H17N7OS | ['[16*]c1ccnc(C)c1', '[14*]c1cc2[nH]nc([14*])c2cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2cn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[14*]c1cc2[nH]nc([14*])c2cn1', '[16*]c1ccnc(C)c1', ['14', '16']]] |
CCC1CCCCN1CCCNC(=O)c1c(O)n2cccc(C)c2nc1=O | {
"ESOL (logS)": -7.379847400000001,
"LogP": 2.0929200000000003,
"Molecular Weight": 372.4690000000001,
"QED": 0.7584772454786743
} | C20H28N4O3 | ['[8*]CC', '[5*]N1CCCCC1[13*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(O)n2cccc(C)c2nc1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N1CCCCC1[13*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(O)n2cccc(C)c2nc1=O', ['6', '16']], ['[8*]CC', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
Cc1ccc(COc2ccc(-c3ccccn3)nn2)c(C)c1 | {
"ESOL (logS)": -6.6950920000000025,
"LogP": 3.734440000000003,
"Molecular Weight": 291.3540000000001,
"QED": 0.7344975409674405
} | C18H17N3O | ['[16*]c1ccc(C)cc1C', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccc([14*])nn1', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([14*])nn1', ['3', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1C', ['8', '16']], ['[14*]c1ccc([14*])nn1', '[14*]c1ccccn1', ['14', '14']]] |
NC(=O)C[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)CSSC[C@H](C(N)=O)NC1=O | {
"ESOL (logS)": -5.264950399999993,
"LogP": -6.466000000000009,
"Molecular Weight": 885.8919999999999,
"QED": 0.06559103406938914
} | C32H43N11O15S2 | ['[8*]CC(N)=O', '[13*][C@@H]1NC(=O)CNC(=O)[C@@H]([13*])NC(=O)[C@H](N)CSSC[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC1=O', '[8*]C[8*]', '[16*]c1ccc(O)c([N+](=O)[O-])c1', '[8*]CC(=O)O', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[13*][C@@H]1NC(=O)CNC(=O)[C@@H]([13*])NC(=O)[C@H](N)CSSC[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC1=O', ['6', '13']], ['[8*]CC(N)=O', '[13*][C@@H]1NC(=O)CNC(=O)[C@@H]([13*])NC(=O)[C@H](N)CSSC[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC1=O', ['8', '13']], ['[8*]... |
CNc1ncc(C(=O)N2CCCC2(C)C(=O)NC2CCCC2)cn1 | {
"ESOL (logS)": -5.383038,
"LogP": 1.5717999999999992,
"Molecular Weight": 331.42000000000013,
"QED": 0.8743680899957395
} | C17H25N5O2 | ['[5*]NC', '[14*]c1ncc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CCCC1([13*])C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1([13*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]NC', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC1([13*])C', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']]] |
CCCc1nn2ccc(-c3nc4ccccc4n3CCC)cc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1 | {
"ESOL (logS)": -14.213452200000006,
"LogP": 7.669500000000007,
"Molecular Weight": 528.6560000000004,
"QED": 0.20898087456800224
} | C34H32N4O2 | ['[8*]CCC', '[14*]c1nn2ccc([16*])cc2c1[16*]', '[9*]n1c([14*])nc2ccccc21', '[8*]CCC', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]CCC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]CCC', '[14*]c1nn2ccc([16*])cc2c1[16*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1nn2ccc([16*])cc2c1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c([14*])nc2ccccc21', '[14*]c1nn2c... |
O=C(NCc1cc(F)cc(F)c1)c1ccc(-n2cccn2)nc1 | {
"ESOL (logS)": -5.978194,
"LogP": 2.4755000000000003,
"Molecular Weight": 314.295,
"QED": 0.8046174219813612
} | C16H12F2N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(F)cc(F)c1', '[14*]c1ccc([16*])cn1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']], ['[9*]n1cccn1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
O=C(O)Cc1c(C(=O)O)[nH]c2ccccc12 | {
"ESOL (logS)": -4.0297312000000005,
"LogP": 1.4932,
"Molecular Weight": 219.19600000000003,
"QED": 0.7289876491262797
} | C11H9NO4 | ['[8*]CC(=O)O', '[14*]c1[nH]c2ccccc2c1[16*]', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[14*]c1[nH]c2ccccc2c1[16*]', ['6', '14']], ['[8*]CC(=O)O', '[14*]c1[nH]c2ccccc2c1[16*]', ['8', '16']]] |
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