smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cccc(N2CCN(C(=O)CCSCc3ccccc3F)CC2)c1 | {
"ESOL (logS)": -9.562781600000001,
"LogP": 3.8064000000000027,
"Molecular Weight": 388.5080000000001,
"QED": 0.6756001127598414
} | C21H25FN2O2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC1(C)CCOCC1 | {
"ESOL (logS)": -5.975283600000002,
"LogP": 3.2002200000000016,
"Molecular Weight": 391.4750000000002,
"QED": 0.6376904618198488
} | C22H25N5O2 | ['[14*]c1nc2c([16*])cccc2nc1C', '[14*]c1cc2c([nH]1)CCNC2=O', '[5*]N[5*]', '[15*]C1(C)CCOCC1'] | [['[15*]C1(C)CCOCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cccc2nc1C', ['5', '14']], ['[14*]c1cc2c([nH]1)CCNC2=O', '[14*]c1nc2c([16*])cccc2nc1C', ['14', '16']]] |
O=C1NC(c2ccccc2F)c2c1oc1ccccc1c2=O | {
"ESOL (logS)": -3.8885548000000005,
"LogP": 2.764900000000001,
"Molecular Weight": 295.269,
"QED": 0.7506849011332692
} | C17H10FNO3 | ['O=C1NC(c2ccccc2F)c2c1oc1ccccc1c2=O'] | [] |
C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CC[C@@H](N(C)C)C1 | {
"ESOL (logS)": -6.102913600000001,
"LogP": 1.1975999999999998,
"Molecular Weight": 387.48800000000017,
"QED": 0.7997757312071183
} | C19H29N7O2 | ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCCC1', '[5*]N1CC[C@@H]([15*])C1', '[5*]N(C)C'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N1CC[C@@H]([15*])C1', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc2c(=O)[nH]c([14*])nc21', ['5', '14']], ['[5*]N(C)C', '[5*]N1CC[C@@H]([15*])C1', ['5', '15']], ['[9*]n1ncc2c(=O)[nH]c([14*])nc21', '[15*]C1CCCC1', ['9', '15']]] |
N#Cc1c(NC(=O)Nc2cn3ccccc3c2C#N)cn2ccccc12 | {
"ESOL (logS)": -5.223142000000001,
"LogP": 3.579360000000001,
"Molecular Weight": 340.34600000000006,
"QED": 0.5833665681751108
} | C19H12N6O | ['[16*]c1cn2ccccc2c1C#N', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cn2ccccc2c1C#N'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cn2ccccc2c1C#N', ['5', '16']], ['[5*]N[5*]', '[16*]c1cn2ccccc2c1C#N', ['5', '16']]] |
C/C=C/c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c(OC)c1 | {
"ESOL (logS)": -11.290065400000005,
"LogP": 3.366900000000002,
"Molecular Weight": 515.6320000000005,
"QED": 0.5469254816317559
} | C26H33N3O6S | ['[7*]=CC', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCOCC1', '[5*]N1CCCC1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])... |
N#CC(C(=O)Nc1ccccc1)c1ccc(F)cn1 | {
"ESOL (logS)": -4.9325078,
"LogP": 2.4665800000000004,
"Molecular Weight": 255.252,
"QED": 0.915697901189219
} | C14H10FN3O | ['[1*]C(=O)C([8*])C#N', '[5*]N[5*]', '[16*]c1ccccc1', '[14*]c1ccc(F)cn1'] | [['[1*]C(=O)C([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C([8*])C#N', '[14*]c1ccc(F)cn1', ['8', '14']]] |
O=c1cc(-c2ccccc2)c2cc3c(cc2o1)oc1ccccc13 | {
"ESOL (logS)": -5.694830800000002,
"LogP": 5.3594000000000035,
"Molecular Weight": 312.324,
"QED": 0.39132120325937353
} | C21H12O3 | ['[16*]c1cc(=O)oc2cc3oc4ccccc4c3cc12', '[16*]c1ccccc1'] | [['[16*]c1cc(=O)oc2cc3oc4ccccc4c3cc12', '[16*]c1ccccc1', ['16', '16']]] |
Cc1c(O)nc(SCc2ccc([N+](=O)[O-])cc2)nc1Cc1c(Cl)cccc1Cl | {
"ESOL (logS)": -10.044077600000003,
"LogP": 5.588720000000004,
"Molecular Weight": 436.32000000000016,
"QED": 0.23460302916123915
} | C19H15Cl2N3O3S | ['[14*]c1nc([14*])c(C)c(O)n1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[8*]C[8*]', '[16*]c1c(Cl)cccc1Cl'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[14*]c1nc([14*])c(C)c(O)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])c(C)c(O)n1', ['11', '14']]] |
CCCCn1nc(C(F)(F)CCC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | {
"ESOL (logS)": -12.984495000000004,
"LogP": 5.408000000000006,
"Molecular Weight": 451.52500000000003,
"QED": 0.34853675333047957
} | C24H27F2N7 | ['[8*]CCCC', '[9*]n1nc([14*])nc1[14*]', '[8*]C(F)(F)CCC', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1'] | [['[8*]CCCC', '[9*]n1nc([14*])nc1[14*]', ['8', '9']], ['[8*]C(F)(F)CCC', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nn[nH]n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16... |
CN(C(=O)NC1CC1)C(c1ccccc1)c1ccccn1 | {
"ESOL (logS)": -6.220549800000001,
"LogP": 2.974800000000001,
"Molecular Weight": 281.35900000000004,
"QED": 0.9361022968121993
} | C17H19N3O | ['[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3cccnc3)s1)c1c(O)ccc(Cl)c12 | {
"ESOL (logS)": -10.916644000000005,
"LogP": 7.234100000000008,
"Molecular Weight": 561.1550000000001,
"QED": 0.266331516127919
} | C30H33ClN6OS | ['[4*]CC(C)(C)C', '[5*]N1CCC2(CC1)CN([5*])c1c(O)ccc(Cl)c12', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[16*]c1cccnc1'] | [['[4*]CC(C)(C)C', '[5*]N1CCC2(CC1)CN([5*])c1c(O)ccc(Cl)c12', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N1CCC2(CC1)CN([5*])c1c(O)ccc(Cl)c12', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[14*]c1nnc([14*])s1', '[16*]c1cccnc1', ['14', '16']]] |
O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1 | {
"ESOL (logS)": -7.417446000000001,
"LogP": 3.8011000000000017,
"Molecular Weight": 324.315,
"QED": 0.6615168638387949
} | C17H13FN4O2 | ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1 | {
"ESOL (logS)": -7.5335350000000005,
"LogP": 3.9869200000000014,
"Molecular Weight": 432.86700000000013,
"QED": 0.5433337933475892
} | C23H17ClN4O3 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)N/N=C1\\C(=O)Nc2ccc(Cl)cc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[6*]C(=O)N/N=C1\\C(=O)Nc2ccc(Cl)cc21', '[16*]c1ccccc1[16*]', ['6', '16']]] |
C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)Cn1cc(C(=O)O)cn1 | {
"ESOL (logS)": -7.622378600000004,
"LogP": 4.170200000000003,
"Molecular Weight": 428.5730000000002,
"QED": 0.7508222199704068
} | C25H36N2O4 | ['[15*][C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C', '[6*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', '[6*]C(=O)O'] | [['[6*]C(=O)C[8*]', '[15*][C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C', ['6', '15']], ['[6*]C(=O)O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']]] |
O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CCNC3=O | {
"ESOL (logS)": -4.103375,
"LogP": 2.0319999999999996,
"Molecular Weight": 306.32500000000005,
"QED": 0.7603992060717102
} | C17H14N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1', '[16*]c1ccc2cc3n(c2c1)CCNC3=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2cc3n(c2c1)CCNC3=O', ['6', '16']]] |
Cc1nnc(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)s1 | {
"ESOL (logS)": -7.703251200000002,
"LogP": 3.839920000000002,
"Molecular Weight": 366.4680000000001,
"QED": 0.6950319391829873
} | C14H11FN4OS3 | ['[14*]c1nnc(C)s1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnc(C)s1', ['11', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN(C)CC(=O)N1 | {
"ESOL (logS)": -9.299603600000005,
"LogP": 3.746000000000003,
"Molecular Weight": 524.7780000000004,
"QED": 0.4749804794561265
} | C21H20BrClFN5O3 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[16*]c1ccc(Br)c(Cl)c1F', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1CN(C)CC(=O)N1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Br)c(Cl)c1F', ['5', '16']], ['[4*]C[8*]', '[13*][C@@H]1CN(C)C... |
CCOC(=O)c1c(C)[nH]c(C(C)=O)c1OC(C)=O | {
"ESOL (logS)": -4.9996384,
"LogP": 1.62772,
"Molecular Weight": 253.25399999999996,
"QED": 0.6506727069027393
} | C12H15NO5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', '[6*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['3', '16']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1[16*]', ['6', '16']]] |
CN(C)C(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1 | {
"ESOL (logS)": -7.4926010000000005,
"LogP": 3.541900000000001,
"Molecular Weight": 373.4200000000001,
"QED": 0.4948381546720316
} | C20H19N7O | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1cccc2[nH]ncc12'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc2[nH]ncc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
O=C(Cc1c[nH]c2ccccc12)N1CCc2ccccc21 | {
"ESOL (logS)": -4.980112800000002,
"LogP": 3.2997000000000023,
"Molecular Weight": 276.339,
"QED": 0.7656618373439783
} | C18H16N2O | ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CC(C)C[C@H]1CNC(=S)N1CC1CCCN1C[C@H](CC(C)C)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCCC2)C1=S | {
"ESOL (logS)": -17.240486200000003,
"LogP": 6.660100000000009,
"Molecular Weight": 642.0359999999998,
"QED": 0.18327255857510746
} | C36H59N5OS2 | ['[8*]CC(C)C', '[5*]N1C(=S)NC[C@@H]1[13*]', '[4*]C[8*]', '[5*]N1CCCC1[13*]', '[4*]C[C@@H]([4*])CC(C)C', '[5*]N1C[C@H]([13*])N([5*])C1=S', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[4*]C[8*]', '[15*]C1CCCCCC1'] | [['[4*]C[8*]', '[5*]N1C(=S)NC[C@@H]1[13*]', ['4', '5']], ['[4*]C[C@@H]([4*])CC(C)C', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]C[C@@H]([4*])CC(C)C', '[5*]N1C[C@H]([13*])N([5*])C1=S', ['4', '5']], ['[4*]C[8*]', '[5*]N1C[C@H]([13*])N([5*])C1=S', ['4', '5']], ['[8*]CC(C)C', '[5*]N1C(=S)NC[C@@H]1[13*]', ['8', '13']], ['[4*]C[... |
Cc1nnc2c(=O)n(CC(=O)NC3CCCCC3)c3ccccc3n12 | {
"ESOL (logS)": -4.837231399999999,
"LogP": 1.8015199999999991,
"Molecular Weight": 339.399,
"QED": 0.7888358796875424
} | C18H21N5O2 | ['[9*]n1c(=O)c2nnc(C)n2c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2nnc(C)n2c2ccccc21', ['8', '9']]] |
O=C(/C=C/c1cccs1)NCC1CCN(C(=O)c2cccnc2)CC1 | {
"ESOL (logS)": -7.193557600000002,
"LogP": 2.8249000000000013,
"Molecular Weight": 355.4630000000001,
"QED": 0.8391237179160047
} | C19H21N3O2S | ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccs1', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccs1', ['7', '7']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
CCc1nc(CNC(=O)[C@@H](CC)n2cc(C(C)=O)c3ccccc32)cs1 | {
"ESOL (logS)": -9.516927000000003,
"LogP": 4.130300000000003,
"Molecular Weight": 369.49000000000007,
"QED": 0.6369894692418498
} | C20H23N3O2S | ['[8*]CC', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([8*])CC', '[9*]n1cc([16*])c2ccccc21', '[6*]C(C)=O'] | [['[1*]C(=O)[C@H]([8*])CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(C)=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[1*]C(=O)[C@H]([8*])CC', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
COc1ccc(C(=O)CCNc2ccccc2)cc1 | {
"ESOL (logS)": -7.7284284,
"LogP": 3.3801000000000014,
"Molecular Weight": 255.31700000000004,
"QED": 0.8040879608322555
} | C16H17NO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CCC([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CCC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1noc(C)c1CN1CC2(CCCCN2c2cncnc2)CC1=O | {
"ESOL (logS)": -5.1938882,
"LogP": 2.2430399999999997,
"Molecular Weight": 341.415,
"QED": 0.8521777608730708
} | C18H23N5O2 | ['[16*]c1c(C)noc1C', '[8*]C[8*]', '[5*]N1CCCCC12CC(=O)N([10*])C2', '[16*]c1cncnc1'] | [['[5*]N1CCCCC12CC(=O)N([10*])C2', '[16*]c1cncnc1', ['5', '16']], ['[8*]C[8*]', '[5*]N1CCCCC12CC(=O)N([10*])C2', ['8', '10']], ['[8*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
OCCNCc1ccc2c(c1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 | {
"ESOL (logS)": -8.800875600000001,
"LogP": 4.102400000000002,
"Molecular Weight": 397.4780000000001,
"QED": 0.32526134147028973
} | C25H23N3O2 | ['[4*]CCO', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]c2c1Cc1ccc([16*])cc1-2', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(O)cc1'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1n[nH]c2c1Cc1ccc([16*])cc1-2', ['8', '16']], ['[14*]c1n[nH]c2c1Cc1ccc([16*])cc1-2', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc(O)cc1', ['16', '16']]] |
Cc1c(N2CCCCC2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | {
"ESOL (logS)": -5.5515258,
"LogP": 2.9155200000000008,
"Molecular Weight": 341.4110000000001,
"QED": 0.8381175863316679
} | C19H23N3O3 | ['[9*]n1cc([16*])c(=O)c2cc(N)c([16*])c(C)c21', '[5*]N1CCCCC1', '[6*]C(=O)O', '[15*]C1CC1'] | [['[5*]N1CCCCC1', '[9*]n1cc([16*])c(=O)c2cc(N)c([16*])c(C)c21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(N)c([16*])c(C)c21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(N)c([16*])c(C)c21', '[15*]C1CC1', ['9', '15']]] |
Cc1cc(C)cc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)c1 | {
"ESOL (logS)": -6.876136800000001,
"LogP": 3.6114400000000026,
"Molecular Weight": 322.408,
"QED": 0.9345822862794079
} | C20H22N2O2 | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1ccc(CN2CCC(O)CC2)cc1 | {
"ESOL (logS)": -13.759192800000005,
"LogP": 6.798500000000007,
"Molecular Weight": 597.1190000000001,
"QED": 0.14786609730160932
} | C33H33ClN6O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1oc2ncnc([14*])c2c1Cl', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCC(O)CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC(O)CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1oc2ncnc([14*])c2c1Cl', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c... |
NC(=O)C1(c2ccccc2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3cccnc3)CO2)CC1 | {
"ESOL (logS)": -10.968128000000004,
"LogP": 4.623000000000004,
"Molecular Weight": 553.4900000000001,
"QED": 0.46144673520220125
} | C29H30Cl2N4O3 | ['[6*]C(N)=O', '[5*]N1CCC([15*])([15*])CC1', '[16*]c1ccccc1', '[4*]CC[8*]', '[5*]N1COC([13*])([13*])C1', '[16*]c1ccc(Cl)c(Cl)c1', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1COC([13*])([13*])C1', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]CC[8*]', '[5*]N1COC([13*])([13*])C1', ['8', '13']], ['[5*]N1COC([13*])([13*])C1', '[16*... |
CCCC(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1 | {
"ESOL (logS)": -6.850049000000002,
"LogP": 3.782840000000003,
"Molecular Weight": 311.4290000000001,
"QED": 0.9337089110799175
} | C19H25N3O | ['[1*]C(=O)CCC', '[5*]NC1CCCc2c1cnn2[9*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C(=O)CCC', '[5*]NC1CCCc2c1cnn2[9*]', ['1', '5']], ['[5*]NC1CCCc2c1cnn2[9*]', '[16*]c1ccc(C)c(C)c1', ['9', '16']]] |
CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | {
"ESOL (logS)": -9.278082600000001,
"LogP": 2.982800000000001,
"Molecular Weight": 479.5030000000002,
"QED": 0.5896844354275691
} | C23H28F3N5O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@H]1CC[C@@H]([15*])CC1', '[5*]N1CC([15*])C1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '14']], ['[5*]N1CC([15*])C1', '[15*][C@H]1CC[C@@H]([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[5*]N1... |
CCc1nnc(NC(=O)CSc2nnnn2C)s1 | {
"ESOL (logS)": -4.8727436,
"LogP": 0.3547999999999996,
"Molecular Weight": 285.358,
"QED": 0.7914987983120988
} | C8H11N7OS2 | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnnn1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']]] |
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCNc6cc(O/N=[N+](/[O-])N7CCN(Cc8ccccc8)CC7)c([N+](=O)[O-])cc6[N+](=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 | {
"ESOL (logS)": -20.812689400000004,
"LogP": 7.350700000000009,
"Molecular Weight": 1090.2819999999995,
"QED": 0.02907038310406367
} | C56H79N7O15 | ['[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[1*]C([6*])=O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1cc([16*])c([N+](=O)[O-])cc1[N+](=O)[O-]', '[3*]O/N=[N+](/[O-])N1CCN([5*])CC1... | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5([15*])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']], ['[3*]O/N=[N+](/[O-])N1... |
Cn1ccc2c(-c3ccc(S(N)(=O)=O)s3)ccnc21 | {
"ESOL (logS)": -3.9709086,
"LogP": 1.9492,
"Molecular Weight": 293.373,
"QED": 0.7840919698913059
} | C12H11N3O2S2 | ['[16*]c1ccnc2c1ccn2C', '[14*]c1ccc(S(N)(=O)=O)s1'] | [['[14*]c1ccc(S(N)(=O)=O)s1', '[16*]c1ccnc2c1ccn2C', ['14', '16']]] |
Cc1ncc(CN(C)C(=O)Cn2c(C)c(C)sc2=O)s1 | {
"ESOL (logS)": -5.563479200000001,
"LogP": 1.9501600000000001,
"Molecular Weight": 311.432,
"QED": 0.8670090467075764
} | C13H17N3O2S2 | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1c(C)c(C)sc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c(C)sc1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
O=[N+]([O-])c1cccc2ccn(CCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c12 | {
"ESOL (logS)": -12.186411600000003,
"LogP": 5.933700000000004,
"Molecular Weight": 465.5130000000001,
"QED": 0.16192703495438396
} | C29H26N2O2P+ | ['[9*]n1ccc2cccc([N+](=O)[O-])c21', '[8*]CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1'] | [['[8*]CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[9*]n1ccc2cccc([N+](=O)[O-])c21', ['8', '9']]] |
CCOc1ccc(OCC)c(NC(=O)C(O)c2ccccc2)c1 | {
"ESOL (logS)": -8.5676308,
"LogP": 3.1561000000000012,
"Molecular Weight": 315.369,
"QED": 0.8233796869010573
} | C18H21NO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC', '[5*]N[5*]', '[1*]C(=O)C([8*])O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)C([8*])O'... |
NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1 | {
"ESOL (logS)": -4.470508200000001,
"LogP": 1.3371999999999997,
"Molecular Weight": 327.43100000000015,
"QED": 0.7272686612103277
} | C13H17N3O3S2 | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]NC(=S)N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
CC(C)CNC(=O)CSc1ccc(C(=O)C(C)C)cc1 | {
"ESOL (logS)": -8.710726400000002,
"LogP": 3.3896000000000024,
"Molecular Weight": 293.432,
"QED": 0.6189451769997364
} | C16H23NO2S | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(=O)C(C)C', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CNC(=O)C1CN(C(=O)c2c(F)cccc2F)CC12CCCC2 | {
"ESOL (logS)": -4.5968170000000015,
"LogP": 2.3432000000000004,
"Molecular Weight": 322.35500000000013,
"QED": 0.908478317205825
} | C17H20F2N2O2 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CC([15*])C2(CCCC2)C1', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C2(CCCC2)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C2(CCCC2)C1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
CN(C)c1ccc(C(=O)Nc2cccc(-c3nc4cccnc4s3)c2)cc1 | {
"ESOL (logS)": -7.671965800000002,
"LogP": 4.676600000000003,
"Molecular Weight": 374.46900000000005,
"QED": 0.5635755670646541
} | C21H18N4OS | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nc2cccnc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc2cccnc2s1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1cccc2sc(NC(=O)NCc3nc4ccccc4[nH]3)nc12 | {
"ESOL (logS)": -6.6699504,
"LogP": 3.5029000000000003,
"Molecular Weight": 353.40700000000004,
"QED": 0.5234732562397219
} | C17H15N5O2S | ['[3*]OC', '[14*]c1nc2c([16*])cccc2s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2c([16*])cccc2s1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c([16*])cccc2s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
COc1ccc2nc(SCC(=O)NC(C)(C)C)c(C#N)cc2c1 | {
"ESOL (logS)": -6.413219400000002,
"LogP": 3.1218800000000018,
"Molecular Weight": 329.42500000000007,
"QED": 0.8723532265822234
} | C17H19N3O2S | ['[3*]OC', '[14*]c1nc2ccc([16*])cc2cc1C#N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2cc1C#N', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccc([16*])cc2cc1C#N', ['11', '14']]] |
Cc1noc([C@H]2CC[C@@H]3[C@@H](CCN3S(C)(=O)=O)O2)n1 | {
"ESOL (logS)": -3.1036868,
"LogP": 0.63202,
"Molecular Weight": 287.341,
"QED": 0.7928644964517005
} | C11H17N3O4S | ['[14*]c1nc(C)no1', '[5*]N1CC[C@H]2O[C@@H]([13*])CC[C@H]21', '[12*]S(C)(=O)=O'] | [['[5*]N1CC[C@H]2O[C@@H]([13*])CC[C@H]21', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CC[C@H]2O[C@@H]([13*])CC[C@H]21', '[14*]c1nc(C)no1', ['13', '14']]] |
Cc1ccc2ncc(C(=O)Nc3cccnc3OC(C)C)n2c1 | {
"ESOL (logS)": -6.2668620000000015,
"LogP": 3.0772200000000014,
"Molecular Weight": 310.3570000000001,
"QED": 0.8038176714083521
} | C17H18N4O2 | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']]] |
Cc1cnc(C(=O)NCc2csc(C(C)C)n2)cn1 | {
"ESOL (logS)": -5.5632626,
"LogP": 2.2949200000000003,
"Molecular Weight": 276.365,
"QED": 0.9300219296858283
} | C13H16N4OS | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']]] |
C=C(c1ccccc1F)C(O)c1ccccc1OC | {
"ESOL (logS)": -6.459503400000001,
"LogP": 3.581100000000003,
"Molecular Weight": 258.292,
"QED": 0.9078554837698777
} | C16H15FO2 | ['[8*]C(O)C(=C)c1ccccc1F', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C(O)C(=C)c1ccccc1F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -6.297159400000002,
"LogP": 2.0664999999999996,
"Molecular Weight": 492.46200000000016,
"QED": 0.4897063617740399
} | C21H23F3N8O3 | ['[3*]OC', '[14*]c1ncc([16*])cn1', '[16*]c1cccc([16*])c1', '[5*]N1CCN([5*])CC1', '[16*]c1cnc(N)nc1N', 'O=C(O)C(F)(F)F'] | [['[3*]OC', '[14*]c1ncc([16*])cn1', ['3', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cnc(N)nc1N', ['5', '16']], ['[14*]c1ncc([16*])cn1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
Cc1ccc([C@H](O)CCN2CCC[C@@H]2C[NH+](C)C)cc1F | {
"ESOL (logS)": -6.582523999999999,
"LogP": 1.1665199999999998,
"Molecular Weight": 295.42199999999997,
"QED": 0.8243762502748906
} | C17H28FN2O+ | ['[16*]c1ccc(C)c(F)c1', '[4*]CC[C@H]([8*])O', '[5*]N1CCC[C@@H]1[13*]', '[4*]C[8*]', '[5*][NH+](C)C'] | [['[4*]CC[C@H]([8*])O', '[5*]N1CCC[C@@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+](C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC[C@@H]1[13*]', ['8', '13']], ['[4*]CC[C@H]([8*])O', '[16*]c1ccc(C)c(F)c1', ['8', '16']]] |
CCCC[n+]1cccc(NC(=O)c2ccc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](CCCC)c5)cc4)cc3)cc2)c1 | {
"ESOL (logS)": -19.312960400000005,
"LogP": 7.270600000000007,
"Molecular Weight": 696.852,
"QED": 0.0679173027875216
} | C42H44N6O4+2 | ['[16*]c1ccc[n+](CCCC)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc[n+](CCCC)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc[n+](CCCC)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1... |
Nc1nccnc1C(=O)NNS(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -4.449433600000001,
"LogP": 0.3355,
"Molecular Weight": 327.75300000000004,
"QED": 0.6946061358189105
} | C11H10ClN5O3S | ['[14*]c1nccnc1N', '[6*]C(=O)NNS(=O)(=O)c1ccc(Cl)cc1'] | [['[6*]C(=O)NNS(=O)(=O)c1ccc(Cl)cc1', '[14*]c1nccnc1N', ['6', '14']]] |
Cc1ccc(C(=O)NCCOc2ccccc2)s1 | {
"ESOL (logS)": -6.701496800000001,
"LogP": 2.8653200000000014,
"Molecular Weight": 261.346,
"QED": 0.8404530288781079
} | C14H15NO2S | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']]] |
N#Cc1cnn(C(=O)CCc2ncc(-c3ccccc3)o2)c1N | {
"ESOL (logS)": -5.604278000000001,
"LogP": 2.26498,
"Molecular Weight": 307.31300000000005,
"QED": 0.7910894533009303
} | C16H13N5O2 | ['[8*]CCC(=O)n1ncc(C#N)c1N', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1'] | [['[8*]CCC(=O)n1ncc(C#N)c1N', '[14*]c1cnc([14*])o1', ['8', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccccc1C(=O)Nc1ccnn1C1CCN(CCCc2ccccc2)CC1 | {
"ESOL (logS)": -10.739585200000004,
"LogP": 4.413700000000004,
"Molecular Weight": 418.5410000000003,
"QED": 0.588551281332089
} | C25H30N4O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[5*]N1CCC([15*])CC1', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nccc1[14*]', '[5*]N... |
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O | {
"ESOL (logS)": -5.1705624,
"LogP": 2.0104,
"Molecular Weight": 231.29199999999997,
"QED": 0.7756353313964677
} | C11H21NO4 | ['[4*][C@H](C(=O)O)[C@@H](C)CC', '[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']], ['[4*][C@H](C(=O)O)[C@@H](C)CC', '[5*]N[5*]', ['4', '5']]] |
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O | {
"ESOL (logS)": -9.155455600000003,
"LogP": -2.8586999999999954,
"Molecular Weight": 390.3930000000002,
"QED": 0.16105547492216912
} | C15H26N4O8 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[4*][C@@H](CCCCN)C(=O)O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CCCCN)C(=O)O', '[5*]N[5*]', ['4', '5']]... |
CCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CO/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O)C(=O)N1CCC[C@H]1C(=O)NCC(N)... | {
"ESOL (logS)": -43.003673599999985,
"LogP": -0.6755000000000293,
"Molecular Weight": 1953.1030000000005,
"QED": 0.00972676574528336
} | C95H117N21O25 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[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[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCC(=O)N1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[... | [['[1*]C(=O)CCC', '[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[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], [... |
O=C(O)C1CCCN1c1nc(C2CC2)cc(C(F)(F)F)n1 | {
"ESOL (logS)": -5.1263676,
"LogP": 2.4262000000000006,
"Molecular Weight": 301.268,
"QED": 0.9284791266979332
} | C13H14F3N3O2 | ['[6*]C(=O)O', '[5*]N1CCCC1[13*]', '[14*]c1cc([14*])nc([14*])n1', '[15*]C1CC1', '[8*]C(F)(F)F'] | [['[5*]N1CCCC1[13*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[6*]C(=O)O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
C#CCn1c(CCCNC(=O)c2ccccc2F)nc2ccccc21 | {
"ESOL (logS)": -8.0932244,
"LogP": 3.1712000000000016,
"Molecular Weight": 335.38200000000006,
"QED": 0.5554925243942891
} | C20H18FN3O | ['[8*]CC#C', '[9*]n1c([14*])nc2ccccc21', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[8*]CC#C', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]CCC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cccc4c3cnn4Cc3ccccc3)c(C(=O)O)n1)CC2 | {
"ESOL (logS)": -12.887554400000004,
"LogP": 7.269500000000006,
"Molecular Weight": 636.7370000000002,
"QED": 0.18922350272504138
} | C37H28N6O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2s1', '[5*]N1CCc2cccc([16*])c2C1', '[14*]c1ccc([16*])c([14*])n1', '[9*]n1ncc2c([16*])cccc21', '[8*]C[8*]', '[16*]c1ccccc1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[5*]N1CCc2cccc([16*])c2C1', '[14*]c1ccc([16*])c([14*])n1', ['5', '14']], ['[6*]C(=O)O', '[14*]c1ccc([16*])c([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCc2cccc([16*])c2C1', ['6', '16']], ['[8*]C[8*]', '[9*]n1ncc2c([1... |
CCN(CC)C(=O)NCC(=O)NC1CCCCC1 | {
"ESOL (logS)": -5.7958653999999985,
"LogP": 1.4866999999999992,
"Molecular Weight": 255.36199999999994,
"QED": 0.7815305513964801
} | C13H25N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
O=C(Cc1nnn[nH]1)NC(Cc1c[nH]c2ccccc12)C(=O)O | {
"ESOL (logS)": -5.657119,
"LogP": 0.03560000000000024,
"Molecular Weight": 314.3050000000001,
"QED": 0.5066609428196737
} | C14H14N6O3 | ['[1*]C(=O)C[8*]', '[14*]c1nnn[nH]1', '[5*]N[5*]', '[4*]C(C[8*])C(=O)O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nnn[nH]1', ['8', '14']], ['[4*]C(C[8*])C(=O)O', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
Cc1ccccc1NC(=O)CN1CCN(c2ccccc2)C1=O | {
"ESOL (logS)": -6.3317914,
"LogP": 2.875720000000001,
"Molecular Weight": 309.369,
"QED": 0.9439210590937959
} | C18H19N3O2 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[10*]N1CCN([10*])C1=O', '[16*]c1ccccc1', ['10', '16']]] |
CCC(CC)N(CC(C)C)C(=O)c1cnn(-c2ccncc2)c1C | {
"ESOL (logS)": -9.2258396,
"LogP": 3.8625200000000035,
"Molecular Weight": 328.46000000000004,
"QED": 0.7752114056707219
} | C19H28N4O | ['[4*]C(CC)CC', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(CC)CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
COc1ccc(Cl)cc1NC(=O)C(=O)N[C@H](C)C[NH+]1C[C@H](C)C[C@@H](C)C1 | {
"ESOL (logS)": -6.370192400000001,
"LogP": 1.3526,
"Molecular Weight": 382.9120000000002,
"QED": 0.6730793909725045
} | C19H29ClN3O3+ | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C[C@H]([4*])C', '[5*][NH+]1C[C@H](C)C[C@@H](C)C1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C', '[5*][NH+]1C[C@H](C)C[C@@H](C)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']]... |
O=C1C(=O)[C@@H](NCc2cccnc2)/C1=N/Cc1ccccn1 | {
"ESOL (logS)": -5.3612608,
"LogP": 0.7277999999999989,
"Molecular Weight": 294.314,
"QED": 0.8217264952625731
} | C16H14N4O2 | ['[8*]C/N=C1\\C(=O)C(=O)[C@H]1[15*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]C/N=C1\\C(=O)C(=O)[C@H]1[15*]', ['5', '15']], ['[8*]C/N=C1\\C(=O)C(=O)[C@H]1[15*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CN(C)c1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cn1 | {
"ESOL (logS)": -6.434431200000001,
"LogP": 1.9584999999999997,
"Molecular Weight": 342.35100000000006,
"QED": 0.6069604853516916
} | C18H18N2O5 | ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']]] |
Cc1cn(-c2ccccc2Cl)nc1NC(=O)Cn1ccnn1 | {
"ESOL (logS)": -5.602384,
"LogP": 2.0643199999999995,
"Molecular Weight": 316.75199999999995,
"QED": 0.798945726007294
} | C14H13ClN6O | ['[9*]n1cc(C)c([14*])n1', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccnn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc(C)c([14*])n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1ccnn1', ['8', '9']], ['[9*]n1cc(C)c([14*])n1', '[16*]c1ccccc1Cl', ['9', '16']]] |
CC(=O)N1c2nc(-c3ccccc3)cn2N(C(C)=O)C1c1ccccc1 | {
"ESOL (logS)": -5.156555000000001,
"LogP": 3.0999000000000017,
"Molecular Weight": 346.3900000000001,
"QED": 0.7163435774741588
} | C20H18N4O2 | ['[1*]C(C)=O', '[5*]N1c2nc([14*])cn2N(C(C)=O)C1[13*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1c2nc([14*])cn2N(C(C)=O)C1[13*]', ['1', '5']], ['[5*]N1c2nc([14*])cn2N(C(C)=O)C1[13*]', '[16*]c1ccccc1', ['13', '16']], ['[5*]N1c2nc([14*])cn2N(C(C)=O)C1[13*]', '[16*]c1ccccc1', ['14', '16']]] |
O=S(=O)(c1c(F)cccc1Cl)N1CCN(CCCO)CC1 | {
"ESOL (logS)": -6.033973200000002,
"LogP": 1.1678000000000002,
"Molecular Weight": 336.8160000000002,
"QED": 0.8765061612854349
} | C13H18ClFN2O3S | ['[12*]S(=O)(=O)c1c(F)cccc1Cl', '[5*]N1CCN([5*])CC1', '[4*]CCCO'] | [['[4*]CCCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(F)cccc1Cl', ['5', '12']]] |
O=[N+]([O-])c1ccc(NCCCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 | {
"ESOL (logS)": -12.076963600000003,
"LogP": 3.6236000000000024,
"Molecular Weight": 420.3380000000002,
"QED": 0.3073241573110265
} | C16H16N6O8 | ['[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]'] | [['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]', ['5', '16']]] |
COC(=O)[C@@H](c1ccc(Br)cc1)[C@@H]1CCCCN1 | {
"ESOL (logS)": -5.5257974,
"LogP": 2.8478000000000003,
"Molecular Weight": 312.2070000000001,
"QED": 0.872371169710133
} | C14H18BrNO2 | ['[3*]OC', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccc(Br)cc1', '[13*][C@@H]1CCCCN1'] | [['[1*]C(=O)C([8*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([8*])[8*]', '[13*][C@@H]1CCCCN1', ['8', '13']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
COCc1oc(-c2c[nH]c3ccccc23)cc1C(C)=O | {
"ESOL (logS)": -6.585107000000001,
"LogP": 3.776900000000002,
"Molecular Weight": 269.3,
"QED": 0.7332485802594382
} | C16H15NO3 | ['[3*]OC', '[4*]C[8*]', '[14*]c1cc([16*])c([14*])o1', '[16*]c1c[nH]c2ccccc12', '[6*]C(C)=O'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[6*]C(C)=O', '[14*]c1cc([16*])c([14*])o1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])c([14*])o1', ['8', '14']], ['[14*]c1cc([16*])c([14*])o1', '[16*]c1c[nH]c2ccccc12', ['14', '16']]] |
CCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCC(CO)NC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 | {
"ESOL (logS)": -17.907271400000003,
"LogP": 0.31640000000000557,
"Molecular Weight": 827.0869999999998,
"QED": 0.09399441779313608
} | C40H58N8O7S2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[13*][C@@H]1N[C@@H]([13*])C(C)(C)S1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])CO', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1N[C@@H]([13*])C(C)(C)S1', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[... | [['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4'... |
CC(=O)c1c(C)cc(C)c(Cn2ccnc2S(C)(=O)=O)c1C | {
"ESOL (logS)": -6.0081056,
"LogP": 2.4627600000000003,
"Molecular Weight": 320.4140000000001,
"QED": 0.8115463077787364
} | C16H20N2O3S | ['[6*]C(C)=O', '[16*]c1c(C)cc(C)c([16*])c1C', '[8*]C[8*]', '[9*]n1ccnc1S(C)(=O)=O'] | [['[6*]C(C)=O', '[16*]c1c(C)cc(C)c([16*])c1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnc1S(C)(=O)=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(C)cc(C)c([16*])c1C', ['8', '16']]] |
O=C(c1ccc(Cl)cc1)N1CCN(c2nccs2)CC1 | {
"ESOL (logS)": -4.7025042,
"LogP": 2.7589000000000006,
"Molecular Weight": 307.8060000000001,
"QED": 0.8557891700961595
} | C14H14ClN3OS | ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[5*]N1CCN([5*])CC1', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(=O)NN | {
"ESOL (logS)": -25.658918800000002,
"LogP": 3.958700000000002,
"Molecular Weight": 991.1189999999999,
"QED": 0.022476344565802546
} | C54H58N10O9 | ['[4*][C@@H](C)C(=O)NN', '[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*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[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[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O... |
Cc1cnc(N)c(CN/C(=N\C#N)Nc2ccc(NC(=O)OC(C)(C)C)cc2)n1 | {
"ESOL (logS)": -6.2664110000000015,
"LogP": 2.753000000000001,
"Molecular Weight": 396.4550000000002,
"QED": 0.34981715912874195
} | C19H24N8O2 | ['[14*]c1nc(C)cnc1N', '[4*]C[8*]', '[5*]NC(=NC#N)N[5*]', '[16*]c1ccc([16*])cc1', '[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']], ['[4*]C[8*]', '[5*]NC(=NC#N)N[5*]', ['4', '5']], ['[5*]NC(=NC#N)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc(C... |
COc1cc2c(c3c1C(=O)C[C@@H](c1ccccc1)O3)C=CC(C)(CCC=C(C)C)O2 | {
"ESOL (logS)": -9.760749200000006,
"LogP": 6.3124000000000065,
"Molecular Weight": 404.50600000000026,
"QED": 0.5476962858335725
} | C26H28O4 | ['[3*]OC', '[13*][C@@H]1CC(=O)c2c([16*])cc3c(c2O1)C=CC([13*])(C)O3', '[16*]c1ccccc1', '[7*]=CCC[8*]', '[7*]=C(C)C'] | [['[3*]OC', '[13*][C@@H]1CC(=O)c2c([16*])cc3c(c2O1)C=CC([13*])(C)O3', ['3', '16']], ['[7*]=CCC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CCC[8*]', '[13*][C@@H]1CC(=O)c2c([16*])cc3c(c2O1)C=CC([13*])(C)O3', ['8', '13']], ['[13*][C@@H]1CC(=O)c2c([16*])cc3c(c2O1)C=CC([13*])(C)O3', '[16*]c1ccccc1', ['13', '16']]] |
COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCN(C)CC1 | {
"ESOL (logS)": -10.802952800000002,
"LogP": 2.2030199999999995,
"Molecular Weight": 446.6210000000004,
"QED": 0.4254225275167478
} | C22H34N6O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]NC(=S)N[5*]', '[4*]CCC[8*]', '[9*]n1cncc1C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN(C)CC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[... |
COC1=C(C(=O)Nc2ncc(C)s2)N(C)S(=O)(=O)c2ccccc21 | {
"ESOL (logS)": -5.148474800000001,
"LogP": 2.03932,
"Molecular Weight": 365.4360000000001,
"QED": 0.8991170370319247
} | C15H15N3O4S2 | ['[1*]C(=O)C1=C(OC)c2ccccc2S(=O)(=O)N1C', '[5*]N[5*]', '[14*]c1ncc(C)s1'] | [['[1*]C(=O)C1=C(OC)c2ccccc2S(=O)(=O)N1C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']]] |
COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC(C=O)=C(n6cncn6)[C@@]5(C)CC[C@@H]43)C2)cc1 | {
"ESOL (logS)": -9.649937400000006,
"LogP": 5.495000000000005,
"Molecular Weight": 501.6270000000003,
"QED": 0.3058532091729979
} | C30H35N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(n4cncn4)=C(C=O)C[C@@H]32)C1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(n4cncn4)=C(C=O)C[C@@H]32)C1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC1CC1CNC(=O)N(C)CC(=O)NC(C)(C)C | {
"ESOL (logS)": -4.874299399999999,
"LogP": 1.1984999999999995,
"Molecular Weight": 255.362,
"QED": 0.7926413854062307
} | C13H25N3O2 | ['[15*]C1CC1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1C', ['8', '15']]] |
Fc1ccccc1[C@@H]1C[C@@H]2Cc3ccccc3N1O2 | {
"ESOL (logS)": -4.319852400000001,
"LogP": 3.6334000000000017,
"Molecular Weight": 255.292,
"QED": 0.7711280423942544
} | C16H14FNO | ['[16*]c1ccccc1F', '[13*][C@@H]1C[C@@H]2Cc3ccccc3N1O2'] | [['[13*][C@@H]1C[C@@H]2Cc3ccccc3N1O2', '[16*]c1ccccc1F', ['13', '16']]] |
CO[C@H]1CCN(c2nc(-c3c(C)cccc3C)nc3c2CN(c2cc(C(F)(F)F)ccc2C)CC3)CC1(C)C | {
"ESOL (logS)": -10.157725400000007,
"LogP": 6.901660000000008,
"Molecular Weight": 538.6580000000004,
"QED": 0.36144594676449104
} | C31H37F3N4O | ['[3*]OC', '[5*]N1CC[C@H]([15*])C(C)(C)C1', '[5*]N1CCc2nc([14*])nc([14*])c2C1', '[16*]c1c(C)cccc1C', '[16*]c1ccc(C)c([16*])c1', '[8*]C(F)(F)F'] | [['[3*]OC', '[5*]N1CC[C@H]([15*])C(C)(C)C1', ['3', '15']], ['[5*]N1CC[C@H]([15*])C(C)(C)C1', '[5*]N1CCc2nc([14*])nc([14*])c2C1', ['5', '14']], ['[5*]N1CCc2nc([14*])nc([14*])c2C1', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(C)c([16*])c1', ['8', '16']], ['[5*]N1CCc2nc([14*])nc([14*])c2C1', '[16... |
COc1ccc(C(=O)N(C)c2nc(C)cs2)cc1OC | {
"ESOL (logS)": -6.012183600000001,
"LogP": 2.7453200000000013,
"Molecular Weight": 292.36000000000007,
"QED": 0.8691948258610296
} | C14H16N2O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[14*]c1nc(C)cs1', '[3*]OC'] | [['[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']], ['[5*]N([5*])C', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CC(C)(CO)C1NCCc2ccc(C(F)(F)F)cc21 | {
"ESOL (logS)": -4.5841886,
"LogP": 2.910700000000001,
"Molecular Weight": 273.29799999999994,
"QED": 0.8680708442964176
} | C14H18F3NO | ['[16*]c1ccc2c(c1)C(C(C)(C)CO)NCC2', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc2c(c1)C(C(C)(C)CO)NCC2', ['8', '16']]] |
C=CCNC(=O)c1ccccc1NC(=O)CCc1cc(Cl)cs1 | {
"ESOL (logS)": -9.302719000000002,
"LogP": 3.888600000000002,
"Molecular Weight": 348.855,
"QED": 0.7456719644568778
} | C17H17ClN2O2S | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1cc(Cl)cs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1cc(Cl)cs1', ['8', '14']]] |
COC(=O)[C@H](C)C[S@](=O)Cc1nc(C)c(C)s1 | {
"ESOL (logS)": -6.062625199999999,
"LogP": 1.8177400000000001,
"Molecular Weight": 275.395,
"QED": 0.7691569436526353
} | C11H17NO3S2 | ['[3*]OC', '[1*]C(=O)[C@H](C)C[S@](=O)C[8*]', '[14*]c1nc(C)c(C)s1'] | [['[1*]C(=O)[C@H](C)C[S@](=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@H](C)C[S@](=O)C[8*]', '[14*]c1nc(C)c(C)s1', ['8', '14']]] |
COC(=O)C1=C(Nc2ccc(OC)cc2)C=C(C)C(C(=O)OC)C1c1ccc(C)cc1 | {
"ESOL (logS)": -9.187834200000003,
"LogP": 4.375520000000004,
"Molecular Weight": 421.49300000000017,
"QED": 0.6982570133215601
} | C25H27NO5 | ['[3*]OC', '[1*]C(=O)C1=C(N[5*])C=C(C)C([15*])C1[15*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[1*]C([6*])=O', '[3*]OC', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C1=C(N[5*])C=C(C)C([15*])C1[15*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C1=C(N[5*])C=C(C)C([15*])C1[15*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[1*]C(=O)C1=C(N[5*])C=C(C)C([15*])C1[15*]', ['6', '15']],... |
CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2S1(=O)=O | {
"ESOL (logS)": -5.2958220000000065,
"LogP": -1.7952999999999926,
"Molecular Weight": 614.6550000000003,
"QED": 0.26888434773668923
} | C24H30N4O11S2 | ['[13*][C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C', '[6*]C(=O)O', '[13*][C@@H]1N2C(=O)[C@@H]([15*])[C@H]2S(=O)(=O)C1(C)C', '[6*]C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([8*])N', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([8*])N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1N2C(=O)[C@@H]([15*])[C@H]2S(=O)(=O)C1(C)C', ['5', '15']], ['[6*]C(=O)O', '[13*][C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C', ['6', '13']], ['[6*]C(=O)O', '[13*][C@@H]1N2C(=O)[C@@H]([15*])[C@H]2S(=O)(=O)C1(C)C', ['6', '13']], ['[1*]C(=O)[C@@H]([8*... |
N#Cc1ncn(CC(=O)N2CCCC3CCCCC32)n1 | {
"ESOL (logS)": -3.523225399999999,
"LogP": 1.3309799999999998,
"Molecular Weight": 273.3399999999999,
"QED": 0.8143747209714877
} | C14H19N5O | ['[9*]n1cnc(C#N)n1', '[1*]C(=O)C[8*]', '[5*]N1CCCC2CCCCC21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC2CCCCC21', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc(C#N)n1', ['8', '9']]] |
CCn1cnnc1C1CCN(C(=O)c2sccc2C#N)CC1 | {
"ESOL (logS)": -5.0376098,
"LogP": 2.25098,
"Molecular Weight": 315.4020000000001,
"QED": 0.8703717273186559
} | C15H17N5OS | ['[8*]CC', '[9*]n1cnnc1[14*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1sccc1C#N'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1C#N', ['6', '14']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[9*]n1cnnc1[14*]', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C | {
"ESOL (logS)": -5.5736906000000035,
"LogP": 4.232600000000004,
"Molecular Weight": 428.57300000000015,
"QED": 0.7266202684575057
} | C25H36N2O4 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
C#CCNC(=O)N1CCCC(c2nc(-c3ccc(Cl)cc3)no2)C1 | {
"ESOL (logS)": -5.702458400000001,
"LogP": 2.9122000000000012,
"Molecular Weight": 344.8020000000001,
"QED": 0.8689508144529199
} | C17H17ClN4O2 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[14*]c1noc([14*])n1', '[5*]N1CCCC([15*])C1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cc1cccc(C(=O)N2CC3CC(Oc4ccc(C(F)(F)F)cn4)C2C3)c1-n1nccn1 | {
"ESOL (logS)": -7.466317400000001,
"LogP": 3.671520000000002,
"Molecular Weight": 443.4290000000001,
"QED": 0.6153496867391962
} | C22H20F3N5O2 | ['[16*]c1cccc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N1CC2CC([15*])C1C2', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F', '[9*]n1nccn1'] | [['[1*]C([6*])=O', '[5*]N1CC2CC([15*])C1C2', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CC2CC([15*])C1C2', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[9*]n1nccn1', '[16*]c1cccc(C)c1[16*]', ['9... |
Oc1ccc(Cl)c2c1CCNC2C1CCOCC1 | {
"ESOL (logS)": -3.5852572,
"LogP": 2.6590000000000007,
"Molecular Weight": 267.756,
"QED": 0.8220140165657985
} | C14H18ClNO2 | ['Oc1ccc(Cl)c2c1CCNC2C1CCOCC1'] | [] |
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