smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1O | {
"ESOL (logS)": -6.708922800000001,
"LogP": 2.6241800000000013,
"Molecular Weight": 308.337,
"QED": 0.6568554965873054
} | C18H16N2O3 | ['[3*]OC', '[7*]=Cc1ccc([16*])c(O)c1', '[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc([16*])c(O)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=Cc1ccc([16*])c(O)c1', '[1*]C(=O)C(=[7*])C#N', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCSc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1 | {
"ESOL (logS)": -13.939539200000006,
"LogP": 5.971400000000005,
"Molecular Weight": 439.60600000000017,
"QED": 0.1648929398728983
} | C23H25N3O2S2 | ['[4*]CCCC', '[11*]S[11*]', '[14*]c1nc([14*])c([16*])c([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[6*]C(=O)O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc([14*])c([16*])c([14*])n1', ['5', '14']], ['[6*]C(=O)O', '[14*]c1nc([14*])c([16*])c([14*])n1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[... |
COc1ccccc1NC(=O)C12CCC(C1)C(C)(C)C2=O | {
"ESOL (logS)": -5.485958800000001,
"LogP": 3.0291000000000015,
"Molecular Weight": 287.359,
"QED": 0.8693693125086908
} | C17H21NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CCC(C1)C(C)(C)C2=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C12CCC(C1)C(C)(C)C2=O', ['6', '15']]] |
CCSc1nc2nc3c(cn2n1)C(=O)CC(c1ccccc1)C3 | {
"ESOL (logS)": -5.659205800000001,
"LogP": 3.149000000000002,
"Molecular Weight": 324.40900000000005,
"QED": 0.692703227820916
} | C17H16N4OS | ['[4*]CC', '[11*]S[11*]', '[14*]c1nc2nc3c(cn2n1)C(=O)CC([15*])C3', '[16*]c1ccccc1'] | [['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2nc3c(cn2n1)C(=O)CC([15*])C3', ['11', '14']], ['[14*]c1nc2nc3c(cn2n1)C(=O)CC([15*])C3', '[16*]c1ccccc1', ['15', '16']]] |
CC(C)Oc1ccc(NC(=O)N[C@@H](CCO)c2cccs2)c(F)c1 | {
"ESOL (logS)": -9.2124202,
"LogP": 3.9196000000000026,
"Molecular Weight": 352.431,
"QED": 0.7072202812868921
} | C17H21FN2O3S | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H]([8*])CCO', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*][C@H]([8*])CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[4*][C@H]([8*])CCO', '[14*]c1c... |
Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCNC3=O)cc(C)c1Cl | {
"ESOL (logS)": -11.467192800000007,
"LogP": 6.727380000000006,
"Molecular Weight": 539.5070000000004,
"QED": 0.2766704821451795
} | C29H32Cl2N4O2 | ['[16*]c1cc(C)c(Cl)c(C)c1', '[3*]O[3*]', '[4*]CCC[8*]', '[16*]c1c2n(c3c([16*])c(Cl)ccc13)CCCNC2=O', '[16*]c1c(C)nn(C)c1C'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c(Cl)c(C)c1', ['3', '16']], ['[4*]CCC[8*]', '[16*]c1c2n(c3c([16*])c(Cl)ccc13)CCCNC2=O', ['8', '16']], ['[16*]c1c2n(c3c([16*])c(Cl)ccc13)CCCNC2=O', '[16*]c1c(C)nn(C)c1C', ['16', '16']]] |
COC(=N)CCCl | {
"ESOL (logS)": -2.6562665,
"LogP": 1.23897,
"Molecular Weight": 121.56700000000001,
"QED": 0.3329054936377464
} | C4H8ClNO | ['COC(=N)CCCl'] | [] |
Cc1cccc(C)c1NCC(=O)N(Cc1ccccc1F)C1CC1 | {
"ESOL (logS)": -8.654526200000003,
"LogP": 4.045640000000003,
"Molecular Weight": 326.4150000000001,
"QED": 0.8685334071129595
} | C20H23FN2O | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CC(C)c1ccnc(SC(F)(F)c2nc3ccccc3o2)n1 | {
"ESOL (logS)": -7.349546400000002,
"LogP": 4.582800000000003,
"Molecular Weight": 321.35200000000003,
"QED": 0.5197327020195822
} | C15H13F2N3OS | ['[8*]C(C)C', '[14*]c1ccnc([14*])n1', '[11*]S[11*]', '[4*]C([8*])(F)F', '[14*]c1nc2ccccc2o1'] | [['[4*]C([8*])(F)F', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[4*]C([8*])(F)F', '[14*]c1nc2ccccc2o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ccnc([14*])n1', ['11', '14']]] |
CN(CC(=O)N(CC1CCCO1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F | {
"ESOL (logS)": -10.220089400000003,
"LogP": 2.6186000000000007,
"Molecular Weight": 538.4470000000001,
"QED": 0.3008876532963259
} | C21H19F5N2O7S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[16*]c1ccc([16*])c(O)c1', '[6*]C(=O)O', '[12*]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c(O)c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c(O)c1', [... |
COc1ncnc2c1CN(Cc1cnc3c(C)cccn13)CC2 | {
"ESOL (logS)": -4.8418732,
"LogP": 1.99962,
"Molecular Weight": 309.37300000000005,
"QED": 0.7404988301719937
} | C17H19N5O | ['[3*]OC', '[5*]N1CCc2ncnc([14*])c2C1', '[4*]C[8*]', '[14*]c1cnc2c(C)cccn12'] | [['[3*]OC', '[5*]N1CCc2ncnc([14*])c2C1', ['3', '14']], ['[4*]C[8*]', '[5*]N1CCc2ncnc([14*])c2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc2c(C)cccn12', ['8', '14']]] |
CC(c1ccncc1)N1CCN(c2ccc(C#N)cc2F)CC1 | {
"ESOL (logS)": -5.594946600000001,
"LogP": 2.9755800000000017,
"Molecular Weight": 310.3760000000001,
"QED": 0.8739691516831324
} | C18H19FN4 | ['[4*]C([8*])C', '[16*]c1ccncc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(C#N)cc1F'] | [['[4*]C([8*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(C#N)cc1F', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']]] |
COc1cc2c(cc1O)C(c1ccccn1)NCC2 | {
"ESOL (logS)": -3.792558,
"LogP": 2.0308999999999995,
"Molecular Weight": 256.305,
"QED": 0.8629469730109717
} | C15H16N2O2 | ['[3*]OC', '[16*]c1cc2c(cc1O)C(c1ccccn1)NCC2'] | [['[3*]OC', '[16*]c1cc2c(cc1O)C(c1ccccn1)NCC2', ['3', '16']]] |
COc1ccc2nc(CNC(=O)C3COc4ccccc4O3)[nH]c2c1 | {
"ESOL (logS)": -5.7194272,
"LogP": 2.0277,
"Molecular Weight": 339.35100000000006,
"QED": 0.759563790300508
} | C18H17N3O4 | ['[3*]OC', '[14*]c1nc2ccc([16*])cc2[nH]1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1COc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2[nH]1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1COc2ccccc2O1', ['6', '13']], ['[4*]C[8*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['8', '14']]] |
O=C(Cn1c(-c2ccccc2)noc1=O)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -6.640067400000002,
"LogP": 3.288800000000002,
"Molecular Weight": 338.40700000000015,
"QED": 0.8579126373059587
} | C20H22N2O3 | ['[6*]C(=O)C[8*]', '[9*]n1c([14*])noc1=O', '[16*]c1ccccc1', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[6*]C(=O)C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']], ['[6*]C(=O)C[8*]', '[9*]n1c([14*])noc1=O', ['8', '9']], ['[9*]n1c([14*])noc1=O', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)N1CCN([C@@H]2CC[C@@H](N(C)C(=O)C3CCCCC3)[C@H]2O)CC1 | {
"ESOL (logS)": -4.5903372000000005,
"LogP": 1.0810999999999997,
"Molecular Weight": 351.4910000000002,
"QED": 0.8264409340413523
} | C19H33N3O3 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[15*][C@@H]1CC[C@@H]([15*])C1O', '[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[15*][C@@H]1CC[C@@H]([15*])C1O', ['5', '15']], ['[5*]N([5*])C', '[15*][C@@H]1CC[C@@H]([15*])C1O', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)C2CCCCC2)CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.139847200000006,
"LogP": 4.998600000000004,
"Molecular Weight": 553.6660000000005,
"QED": 0.44004898079065224
} | C29H42F3N3O4 | ['[15*]C1CCC(N)CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', '[15*]C1CCCCC1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([8*])[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[4*]C[8*]', '[15*]C1CCC(N)CC1', ['8', '15']], ['[1*]C(=O)CC([8*])[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[1*]C(=O)... |
CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1CC1)C(C)C)C(C)C | {
"ESOL (logS)": -16.282035,
"LogP": 3.5402000000000013,
"Molecular Weight": 467.6950000000003,
"QED": 0.26043659087719456
} | C26H49N3O4 | ['[4*][C@@H](CC(C)C)C(O)CCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CC(C)C)C(O)CCCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', [... |
Cc1csc(C(C#N)C(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)n1 | {
"ESOL (logS)": -6.305819600000002,
"LogP": 3.998120000000003,
"Molecular Weight": 342.42000000000013,
"QED": 0.7872456726515097
} | C18H18N2O3S | ['[14*]c1nc(C)cs1', '[6*]C(=O)C([8*])C#N', '[14*]c1oc2c(c1C)C(=O)CC(C)(C)C2'] | [['[6*]C(=O)C([8*])C#N', '[14*]c1oc2c(c1C)C(=O)CC(C)(C)C2', ['6', '14']], ['[6*]C(=O)C([8*])C#N', '[14*]c1nc(C)cs1', ['8', '14']]] |
O=C(CCCCCSc1ccccc1)c1ncc(-c2ccccn2)o1 | {
"ESOL (logS)": -11.676605800000003,
"LogP": 5.272000000000004,
"Molecular Weight": 352.4590000000001,
"QED": 0.2981168617375251
} | C20H20N2O2S | ['[4*]CCCCCC([6*])=O', '[11*]S[11*]', '[16*]c1ccccc1', '[14*]c1cnc([14*])o1', '[14*]c1ccccn1'] | [['[4*]CCCCCC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CCCCCC([6*])=O', '[14*]c1cnc([14*])o1', ['6', '14']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']], ['[14*]c1cnc([14*])o1', '[14*]c1ccccn1', ['14', '14']]] |
CCOc1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 | {
"ESOL (logS)": -7.7366024000000015,
"LogP": 2.8740000000000014,
"Molecular Weight": 329.35200000000015,
"QED": 0.8825959775669429
} | C18H19NO5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']]] |
COCCN(Cc1ccc(C#N)cc1)C(=O)c1sccc1C | {
"ESOL (logS)": -7.992052000000001,
"LogP": 3.2170000000000023,
"Molecular Weight": 314.41,
"QED": 0.8224017025651267
} | C17H18N2O2S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[14*]c1sccc1C'] | [['[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', '[14*]c1sccc1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
CC(C)CC1NCCc2c(Br)cc(F)cc21 | {
"ESOL (logS)": -5.369658600000003,
"LogP": 3.821100000000003,
"Molecular Weight": 286.18800000000005,
"QED": 0.8711242358931757
} | C13H17BrFN | ['CC(C)CC1NCCc2c(Br)cc(F)cc21'] | [] |
CC(NC(=O)C1CCC1)c1ccccc1Br | {
"ESOL (logS)": -5.836154200000001,
"LogP": 3.426400000000002,
"Molecular Weight": 282.18100000000004,
"QED": 0.9038010137949278
} | C13H16BrNO | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1', '[16*]c1ccccc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[4*]C([8*])C', '[16*]c1ccccc1Br', ['8', '16']]] |
COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCCCC1 | {
"ESOL (logS)": -9.735586000000005,
"LogP": 4.448100000000004,
"Molecular Weight": 372.46500000000026,
"QED": 0.7772534856944854
} | C21H28N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[8*]C(C)C', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]'... |
COCCN(Cc1ccco1)C(=O)c1ccc(-c2ccc(F)cc2)o1 | {
"ESOL (logS)": -9.3843198,
"LogP": 3.967500000000003,
"Molecular Weight": 343.35400000000004,
"QED": 0.6513217972416402
} | C19H18FNO4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1ccc(F)cc1'] | [['[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', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc(F)c... |
O=C(CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S)N1CCN(c2ccccc2F)CC1 | {
"ESOL (logS)": -9.836886400000004,
"LogP": 5.289100000000005,
"Molecular Weight": 542.0570000000001,
"QED": 0.32309804879112425
} | C26H21ClFN3O3S2 | ['[1*]C(=O)C[8*]', '[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc([14*])o1', '[16*]c1ccc(Cl)cc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc([14*])o1', ['7', '7']], ['[1*]C(=O)C[8*]', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']], ['[7*]=Cc1ccc([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CCOC(=O)C1C(c2ccccc2)NC(=O)NC1(O)C(F)F | {
"ESOL (logS)": -5.025890599999999,
"LogP": 1.1734999999999998,
"Molecular Weight": 314.288,
"QED": 0.7281901917287166
} | C14H16F2N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[13*]C1NC(=O)NC([13*])(O)C1[15*]', '[16*]c1ccccc1', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[13*]C1NC(=O)NC([13*])(O)C1[15*]', ['6', '15']], ['[8*]C(F)F', '[13*]C1NC(=O)NC([13*])(O)C1[15*]', ['8', '13']], ['[13*]C1NC(=O)NC([13*])(O)C1[15*]', '[16*]c1ccccc1', ['13', '16']]] |
O=C(c1ccc[nH]1)N1CC2OCCN(Cc3ccccc3)C2C1 | {
"ESOL (logS)": -4.82285,
"LogP": 1.7400999999999995,
"Molecular Weight": 311.38500000000005,
"QED": 0.9391676724380582
} | C18H21N3O2 | ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', '[5*]N1CC2OCCN([5*])C2C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CC2OCCN([5*])C2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC2OCCN([5*])C2C1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(CCC(=O)N/C(=C\c2ccc(Oc3ccccc3Br)cc2)C(=O)O)cc1 | {
"ESOL (logS)": -12.014541200000004,
"LogP": 5.724320000000004,
"Molecular Weight": 480.3580000000001,
"QED": 0.40443293155771
} | C25H22BrNO4 | ['[16*]c1ccc(C)cc1', '[1*]C(=O)CC[8*]', '[5*]NC(=[7*])C(=O)O', '[7*]=Cc1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1Br'] | [['[1*]C(=O)CC[8*]', '[5*]NC(=[7*])C(=O)O', ['1', '5']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1Br', ['3', '16']], ['[5*]NC(=[7*])C(=O)O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Nc1nccc(NC2CC(=O)N(CCc3ccc(F)cc3)C2)n1 | {
"ESOL (logS)": -5.9488243999999995,
"LogP": 1.4533999999999996,
"Molecular Weight": 315.35200000000003,
"QED": 0.8723285266877308
} | C16H18FN5O | ['[14*]c1ccnc(N)n1', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[8*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[14*]c1ccnc(N)n1', ['5', '14']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[8*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CN(CC(=O)N(Cc1ccc2ccccc2c1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F | {
"ESOL (logS)": -12.003576800000005,
"LogP": 4.793000000000004,
"Molecular Weight": 594.5140000000004,
"QED": 0.1722736520990204
} | C27H19F5N2O6S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1', '[16*]c1ccc([16*])c(O)c1', '[6*]C(=O)O', '[12*]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c(O)c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c(O)c1', [... |
Cc1ccc(CNC(=O)c2cnn(C)c2C)c(Oc2ccccc2)c1 | {
"ESOL (logS)": -7.6578446000000016,
"LogP": 3.759240000000003,
"Molecular Weight": 335.40700000000004,
"QED": 0.7722422324478917
} | C20H21N3O2 | ['[16*]c1ccc(C)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn(C)c1C', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1[16*]', ['8', '16']]] |
O=C(NCc1cccc(F)c1)c1nc(-c2ccncc2)no1 | {
"ESOL (logS)": -5.6397584,
"LogP": 2.2007000000000003,
"Molecular Weight": 298.277,
"QED": 0.7982843515766865
} | C15H11FN4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[14*]c1noc([14*])n1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
CC(C)c1noc(C(C)N2CCN(CC(F)(F)F)CC2)n1 | {
"ESOL (logS)": -5.9026154,
"LogP": 2.4339000000000004,
"Molecular Weight": 306.332,
"QED": 0.8547239137610835
} | C13H21F3N4O | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[4*]C([8*])C', '[5*]N1CCN([5*])CC1', '[4*]CC(F)(F)F'] | [['[4*]C([8*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']]] |
CSCC[C@@H]1NC(=O)[C@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C1=O | {
"ESOL (logS)": -12.18720309999999,
"LogP": -3.296030000000009,
"Molecular Weight": 932.2099999999995,
"QED": 0.03515645932331542
} | C37H65N13O9S3 | ['[11*]SC', '[4*]CC[8*]', '[13*][C@@H]1CSSC[C@@H]([15*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)NCC(=O)N1', '[5*]N[5*]', '[1*]C(C)=O', '[6*]C(N)=O', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]CC(C)C', '[8*]CCCN'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CC[8*]', '[11*]SC', ['4', '11']], ['[5*]N[5*]', '[13*][C@@H]1CSSC[C@@H]([15*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)NCC(=O)N1', ['5', '15']], ['[6*]C(N)=O', '[13*][C@@H]... |
CCOC(=O)C(N)(CC)Cc1c[nH]cn1.Cl | {
"ESOL (logS)": -5.3379992,
"LogP": 1.0445999999999995,
"Molecular Weight": 247.72600000000003,
"QED": 0.7623041527073237
} | C10H18ClN3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(N)(C[8*])CC', '[14*]c1c[nH]cn1', 'Cl'] | [['[1*]C(=O)C(N)(C[8*])CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C(N)(C[8*])CC', '[14*]c1c[nH]cn1', ['8', '14']]] |
CC(C)(CO)NC(=O)C1(c2cc(-c3ccccc3F)on2)CC1 | {
"ESOL (logS)": -6.629379600000001,
"LogP": 2.3994,
"Molecular Weight": 318.3480000000001,
"QED": 0.8874699095201517
} | C17H19FN2O3 | ['[4*]C(C)(C)CO', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CC1', '[14*]c1cc([14*])on1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[14*]c1cc([14*])on1', '[15*]C1([15*])CC1', ['14', '15']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1F', ['14', '16']]] |
COc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)cc1 | {
"ESOL (logS)": -10.834944200000004,
"LogP": 4.892220000000004,
"Molecular Weight": 536.5880000000003,
"QED": 0.29710410187139236
} | C31H28N4O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([16*])c2ccccc2n1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[9*]n1c(... |
CN(c1cccc(C#N)n1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 | {
"ESOL (logS)": -4.8001048,
"LogP": 1.9396799999999998,
"Molecular Weight": 319.372,
"QED": 0.79394212196942
} | C17H17N7 | ['[5*]N([5*])C', '[14*]c1cccc(C#N)n1', '[5*]N1CC[C@@H]([15*])C1', '[14*]c1ncnc2[nH]ccc12'] | [['[5*]N([5*])C', '[14*]c1cccc(C#N)n1', ['5', '14']], ['[5*]N1CC[C@@H]([15*])C1', '[14*]c1ncnc2[nH]ccc12', ['5', '14']], ['[5*]N([5*])C', '[5*]N1CC[C@@H]([15*])C1', ['5', '15']]] |
CCCc1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OCC | {
"ESOL (logS)": -8.433013200000001,
"LogP": 3.6896000000000013,
"Molecular Weight": 369.4460000000002,
"QED": 0.6699413843141971
} | C19H19N3O3S | ['[8*]CCC', '[14*]c1[nH]c(=O)c([16*])cc1[16*]', '[14*]c1csc([14*])n1', '[16*]c1ccncc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1[nH]c(=O)c([16*])cc1[16*]', ['6', '16']], ['[8*]CCC', '[14*]c1[nH]c(=O)c([16*])cc1[16*]', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1[nH]c(=O)c([16*])cc1[16*]', ['14', '16']], ['[14*]c1csc([14*])n1', '[16*]c1c... |
COc1ccccc1NC(=S)N/C(=N\c1nc(C)cc(C)n1)N1CCc2ccccc2C1 | {
"ESOL (logS)": -6.971493200000004,
"LogP": 4.134440000000003,
"Molecular Weight": 446.58000000000027,
"QED": 0.3558716892969938
} | C24H26N6OS | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]NC(=S)N/C(=N\\c1nc(C)cc(C)n1)N1CCc2ccccc2C1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]NC(=S)N/C(=N\\c1nc(C)cc(C)n1)N1CCc2ccccc2C1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
Cn1ncc(Cl)c1C(=O)NC1C2CC3CC(C2)CC1C3 | {
"ESOL (logS)": -4.5331876000000015,
"LogP": 2.628000000000001,
"Molecular Weight": 293.79800000000006,
"QED": 0.9110210285079116
} | C15H20ClN3O | ['[14*]c1c(Cl)cnn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1C2CC3CC(C2)CC1C3'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1C2CC3CC(C2)CC1C3', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1c(Cl)cnn1C', ['6', '14']]] |
NC(=O)N/N=C/c1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -3.1923817999999997,
"LogP": 0.38699999999999973,
"Molecular Weight": 207.189,
"QED": 0.4926548221290827
} | C9H9N3O3 | ['[16*]c1ccc(/C=N/NC(N)=O)cc1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc(/C=N/NC(N)=O)cc1', ['6', '16']]] |
O=C(Cn1ccccc1=O)Nc1ccccc1C(=O)c1ccccc1 | {
"ESOL (logS)": -6.9829658000000006,
"LogP": 2.718000000000001,
"Molecular Weight": 332.35900000000004,
"QED": 0.7305648554732468
} | C20H16N2O3 | ['[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', ['8', '9']]] |
O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1 | {
"ESOL (logS)": -8.612283400000004,
"LogP": 3.8495000000000035,
"Molecular Weight": 469.5320000000004,
"QED": 0.6677518962111978
} | C26H29F2N3O3 | ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', '[5*]N1CCN([10*])C(=O)C1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']], ['[5*]N1CCN([10*])C(=O)C1', '[16*]c1ccc([16*])cc1', ... |
O=C(CSc1nccc(O)n1)c1ccco1 | {
"ESOL (logS)": -4.9053884,
"LogP": 1.7501999999999998,
"Molecular Weight": 236.252,
"QED": 0.49483400599206095
} | C10H8N2O3S | ['[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nccc(O)n1', '[14*]c1ccco1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[11*]S[11*]', '[14*]c1nccc(O)n1', ['11', '14']]] |
O=C(NCCN1CCOCC1)N(Cc1ccncc1)C1CC1 | {
"ESOL (logS)": -6.5225568,
"LogP": 1.0878000000000003,
"Molecular Weight": 304.39400000000006,
"QED": 0.8545246263890316
} | C16H24N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
O=c1c2ccccc2c(-c2ccccc2)nn1CCCn1ccnc1 | {
"ESOL (logS)": -7.3691132,
"LogP": 3.3503000000000007,
"Molecular Weight": 330.391,
"QED": 0.563747348367312
} | C20H18N4O | ['[9*]n1nc([14*])c2ccccc2c1=O', '[16*]c1ccccc1', '[8*]CCC[8*]', '[9*]n1ccnc1'] | [['[8*]CCC[8*]', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']], ['[8*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[9*]n1nc([14*])c2ccccc2c1=O', '[16*]c1ccccc1', ['14', '16']]] |
COC(=O)C(NS(=O)(=O)c1cccnc1)C(C)C | {
"ESOL (logS)": -5.183646199999999,
"LogP": 0.557499999999999,
"Molecular Weight": 272.326,
"QED": 0.7914461130913529
} | C11H16N2O4S | ['[3*]OC', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccnc1'] | [['[1*]C(=O)C([4*])C(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccnc1', ['5', '12']]] |
CC(C)[C@H](CNCc1ncc(-c2ccccc2)s1)c1cccnc1 | {
"ESOL (logS)": -9.765185400000004,
"LogP": 4.734500000000004,
"Molecular Weight": 337.4920000000001,
"QED": 0.6768249061999995
} | C20H23N3S | ['[4*]C[C@H]([8*])C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[16*]c1ccccc1', '[16*]c1cccnc1'] | [['[4*]C[C@H]([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C[C@H]([8*])C(C)C', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1cnc([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Cl)cc1Cl | {
"ESOL (logS)": -10.494269400000004,
"LogP": 4.244100000000004,
"Molecular Weight": 364.27200000000005,
"QED": 0.7123408088339266
} | C19H19Cl2NO2 | ['[1*]C(=O)C(=O)CCC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(=O)CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']]] |
CCOCC(=O)Nc1ncc(Cc2ccccc2Cl)s1 | {
"ESOL (logS)": -7.995246200000001,
"LogP": 3.362300000000002,
"Molecular Weight": 310.80600000000004,
"QED": 0.8897708842416435
} | C14H15ClN2O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[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*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC(C)CC(C)OCCC(=O)N1CCN(c2nccs2)CC1 | {
"ESOL (logS)": -8.366753600000001,
"LogP": 2.633000000000001,
"Molecular Weight": 325.47800000000007,
"QED": 0.7729909696593897
} | C16H27N3O2S | ['[4*]C(C)CC(C)C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1nccs1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)CC(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[14*]c1nccs1', ['5', '14']]] |
COc1ccc(OCCCC(=O)N2CCCC(C)C2)cc1 | {
"ESOL (logS)": -7.8496252,
"LogP": 3.112700000000002,
"Molecular Weight": 291.39099999999996,
"QED": 0.755942089834675
} | C17H25NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N1CCCC(C)C1'] | [['[1*]C(=O)CCC[4*]', '[5*]N1CCCC(C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
CC(=O)Oc1ccccc1NC(=O)COc1cccc(C)c1 | {
"ESOL (logS)": -6.916647800000002,
"LogP": 2.937820000000001,
"Molecular Weight": 299.326,
"QED": 0.6807623404563847
} | C17H17NO4 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(C)c1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CC(C)C[NH+]1CCN(Cn2nnn(-c3ccc(Cl)cc3)c2=S)CC1 | {
"ESOL (logS)": -6.156550700000001,
"LogP": 1.2656900000000004,
"Molecular Weight": 367.9300000000001,
"QED": 0.808072930096139
} | C16H24ClN6S+ | ['[4*]CC(C)C', '[5*][NH+]1CCN(C[8*])CC1', '[9*]n1nnn([9*])c1=S', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC(C)C', '[5*][NH+]1CCN(C[8*])CC1', ['4', '5']], ['[5*][NH+]1CCN(C[8*])CC1', '[9*]n1nnn([9*])c1=S', ['8', '9']], ['[9*]n1nnn([9*])c1=S', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
COc1nccnc1NC1CCN(S(=O)(=O)N(C)C)CC1 | {
"ESOL (logS)": -5.139250800000001,
"LogP": 0.16790000000000038,
"Molecular Weight": 315.3990000000001,
"QED": 0.833110307619389
} | C12H21N5O3S | ['[3*]OC', '[14*]c1nccnc1[14*]', '[5*]N[5*]', '[15*]C1CCN(S(=O)(=O)N(C)C)CC1'] | [['[3*]OC', '[14*]c1nccnc1[14*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1nccnc1[14*]', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCN(S(=O)(=O)N(C)C)CC1', ['5', '15']]] |
COc1ccnc(NC(=O)c2cccc(Oc3cnccn3)c2)c1 | {
"ESOL (logS)": -6.919032800000001,
"LogP": 2.924800000000001,
"Molecular Weight": 322.324,
"QED": 0.7770207942797848
} | C17H14N4O3 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cnccn1', ['3', '14']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1cc(C(C)=O)ccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -13.527066600000005,
"LogP": 5.593000000000007,
"Molecular Weight": 509.59300000000013,
"QED": 0.2851455304218781
} | C30H33F2NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(C)=O', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', '[8*]C([8*])([8*])O', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CCC[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[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C([8*])([8*])O', '[5*]N1CCC([15*])CC1', ['8'... |
CC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@H]12 | {
"ESOL (logS)": -5.124943400000001,
"LogP": 0.9550999999999994,
"Molecular Weight": 384.3920000000002,
"QED": 0.8032963039224383
} | C19H20N4O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[15*][C@H]1CO[C@H]2[C@@H]1OC[C@@H]2[15*]', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CO[C@H]2[C@@H]1OC[C@@H]2[15*]', ['5', '15']], ['[5*]N[5*]', '[15*][C@H]1CO[C@H]2[C@@H]1OC[C@@H]2[15*]', ['5', '15']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
O=S(=O)(Cc1cc(Oc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1 | {
"ESOL (logS)": -9.538519000000003,
"LogP": 4.909800000000004,
"Molecular Weight": 402.4750000000001,
"QED": 0.45830305453605735
} | C23H18N2O3S | ['[8*]CS(=O)(=O)c1ccccc1', '[14*]c1cc([14*])nc([14*])n1', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]CS(=O)(=O)c1ccccc1', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1nsc(NC(=O)CNC(=O)c2cc(F)cc(F)c2)n1 | {
"ESOL (logS)": -5.2149947999999995,
"LogP": 1.49322,
"Molecular Weight": 312.301,
"QED": 0.8957423683601471
} | C12H10F2N4O2S | ['[14*]c1nc(C)ns1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)ns1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1', ['6', '16']]] |
CSc1nn(-c2cc(F)ccc2Cl)c2nc(C)[nH]c(=O)c12 | {
"ESOL (logS)": -4.784482200000001,
"LogP": 2.9316200000000006,
"Molecular Weight": 324.7680000000001,
"QED": 0.7361374618454328
} | C13H10ClFN4OS | ['[11*]SC', '[9*]n1nc([14*])c2c(=O)[nH]c(C)nc21', '[16*]c1cc(F)ccc1Cl'] | [['[9*]n1nc([14*])c2c(=O)[nH]c(C)nc21', '[16*]c1cc(F)ccc1Cl', ['9', '16']], ['[11*]SC', '[9*]n1nc([14*])c2c(=O)[nH]c(C)nc21', ['11', '14']]] |
CCNC(=O)CCc1csc(NC(=O)NC2CCCCC2)n1 | {
"ESOL (logS)": -7.509170000000001,
"LogP": 2.6660000000000004,
"Molecular Weight": 324.45000000000016,
"QED": 0.7520584716026109
} | C15H24N4O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[14*]c1csc([14*])n1', ['8', '14... |
O=C(Nc1ccc(F)c(F)c1)c1cc2c(OCCCNCc3cccnc3)cccc2[nH]1 | {
"ESOL (logS)": -11.674887400000003,
"LogP": 4.652100000000003,
"Molecular Weight": 436.4620000000001,
"QED": 0.333823707321346
} | C24H22F2N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', '[14*]c1cc2c([16*])cccc2[nH]1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc2c([16*])cccc2[nH]1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2c([16*])ccc... |
Cc1noc(-c2ccc(C(=O)NCCNC(=O)C3CC3)cc2)n1 | {
"ESOL (logS)": -6.5865816,
"LogP": 1.3010199999999998,
"Molecular Weight": 314.3450000000001,
"QED": 0.7833702537677095
} | C16H18N4O3 | ['[14*]c1nc(C)no1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc(C)no1', '[16*]c1ccc([16*])cc1', ['1... |
CCOc1cc(-c2cc(C)nc(N)c2C#N)ccc1O | {
"ESOL (logS)": -4.9152607999999995,
"LogP": 2.6152,
"Molecular Weight": 269.304,
"QED": 0.893075339387137
} | C15H15N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', '[16*]c1cc(C)nc(N)c1C#N'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[16*]c1ccc(O)c([16*])c1', '[16*]c1cc(C)nc(N)c1C#N', ['16', '16']]] |
COc1cccc(CC(=O)NC(C)c2ccncc2)c1 | {
"ESOL (logS)": -6.5334214,
"LogP": 2.5101000000000004,
"Molecular Weight": 270.332,
"QED": 0.9078884303000729
} | C16H18N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']]] |
O=C(O)CSc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 | {
"ESOL (logS)": -7.9951692,
"LogP": 4.7896,
"Molecular Weight": 523.8260000000001,
"QED": 0.3449335265437707
} | C9H4Br4N2O2S | ['[4*]CC(=O)O', '[11*]S[11*]', '[14*]c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1'] | [['[4*]CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1', ['11', '14']]] |
Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CCC2 | {
"ESOL (logS)": -8.802393400000003,
"LogP": 3.703000000000003,
"Molecular Weight": 438.30700000000024,
"QED": 0.5457604859199425
} | C16H16BrN5O3S | ['[9*]n1nc([N+](=O)[O-])c(Br)c1C', '[1*]C(=O)CCC[8*]', '[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCC2'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1C#N)CCC2', ['5', '14']], ['[1*]C(=O)CCC[8*]', '[9*]n1nc([N+](=O)[O-])c(Br)c1C', ['8', '9']]] |
CCCCn1[nH]c2ccc(C)cc2c1=O | {
"ESOL (logS)": -4.6645082,
"LogP": 2.4381200000000005,
"Molecular Weight": 204.27299999999997,
"QED": 0.8188563376340993
} | C12H16N2O | ['[8*]CCCC', '[9*]n1[nH]c2ccc(C)cc2c1=O'] | [['[8*]CCCC', '[9*]n1[nH]c2ccc(C)cc2c1=O', ['8', '9']]] |
S=C(Nc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -6.006487800000004,
"LogP": 4.595200000000003,
"Molecular Weight": 320.8890000000002,
"QED": 0.7789923105332873
} | C17H21ClN2S | ['[5*]NC(=S)N[5*]', '[16*]c1ccc(Cl)cc1', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[5*]NC(=S)N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['5', '15']]] |
Cc1sc(NC(=O)CCNC(=O)c2ccco2)c(C(N)=O)c1C | {
"ESOL (logS)": -6.9751142,
"LogP": 1.81544,
"Molecular Weight": 335.3850000000001,
"QED": 0.7465838764439569
} | C15H17N3O4S | ['[14*]c1sc(C)c(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[6*]C(N)=O'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1sc(C)c(C)c1[16*]', ['6', '16']]] |
CCOc1cc(/C=C2\NC(=O)NC2=O)ccc1OC(C)C(=O)O | {
"ESOL (logS)": -6.4418912,
"LogP": 1.1175,
"Molecular Weight": 320.30100000000004,
"QED": 0.5343947629269319
} | C15H16N2O6 | ['[4*]CC', '[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1NC(=O)NC1=O', '[3*]O[3*]', '[4*]C(C)C(=O)O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1NC(=O)NC1=O', ['7', '7']]] |
CC(=O)N1CCC(NC(=O)Nc2cnc3[nH]ccc3n2)CC1 | {
"ESOL (logS)": -3.4193846000000008,
"LogP": 1.0902999999999996,
"Molecular Weight": 302.33800000000014,
"QED": 0.7722511158943457
} | C14H18N6O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cnc2[nH]ccc2n1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc2[nH]ccc2n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
CC(=O)c1c(C)nc(C)nc1SCC(=O)Nc1ccccc1Cl | {
"ESOL (logS)": -7.6315778000000005,
"LogP": 3.680240000000002,
"Molecular Weight": 349.84299999999996,
"QED": 0.5061593933420138
} | C16H16ClN3O2S | ['[6*]C(C)=O', '[14*]c1nc(C)nc(C)c1[16*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[6*]C(C)=O', '[14*]c1nc(C)nc(C)c1[16*]', ['6', '16']], ['[11*]S[11*]', '[14*]c1nc(C)nc(C)c1[16*]', ['11', '14']]] |
Cn1cccc1C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1 | {
"ESOL (logS)": -6.0132064000000005,
"LogP": 1.0992999999999995,
"Molecular Weight": 340.4270000000001,
"QED": 0.8867359532874993
} | C19H24N4O2 | ['[14*]c1cccn1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C12CC3CC(CC(Cl)(C3)C1)C2 | {
"ESOL (logS)": -9.154350800000003,
"LogP": 4.009800000000004,
"Molecular Weight": 431.9640000000003,
"QED": 0.6677142323911256
} | C23H30ClN3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O', '[1*]C([6*])=O', '[15*]C12CC3CC(C1)CC(Cl)(C3)C2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1',... |
O=C(NCCOCC(F)(F)F)NCc1ccco1 | {
"ESOL (logS)": -6.6449088,
"LogP": 1.6577,
"Molecular Weight": 266.219,
"QED": 0.7695557833129638
} | C10H13F3N2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC(F)(F)F', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCNCC3)n2)n1 | {
"ESOL (logS)": -6.348836000000002,
"LogP": 2.6346000000000007,
"Molecular Weight": 400.49000000000024,
"QED": 0.5636114218743896
} | C22H24N8 | ['[8*]CC', '[14*]c1cncc([14*])n1', '[9*]n1ncc2cnc([14*])cc21', '[14*]c1cccc([14*])n1', '[5*]N1CCCNCC1'] | [['[5*]N1CCCNCC1', '[14*]c1cccc([14*])n1', ['5', '14']], ['[8*]CC', '[14*]c1cncc([14*])n1', ['8', '14']], ['[9*]n1ncc2cnc([14*])cc21', '[14*]c1cccc([14*])n1', ['9', '14']], ['[14*]c1cncc([14*])n1', '[9*]n1ncc2cnc([14*])cc21', ['14', '14']]] |
Cc1csc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)n1 | {
"ESOL (logS)": -4.1998154,
"LogP": 1.95092,
"Molecular Weight": 351.4090000000001,
"QED": 0.8613672076779287
} | C14H13N3O4S2 | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C'] | [['[1*]C(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']]] |
CCCCCCC/C(C)=C/C(C)=C\C(=O)NCCc1c[nH]c2ccccc12 | {
"ESOL (logS)": -13.884814800000004,
"LogP": 6.079700000000006,
"Molecular Weight": 366.54900000000004,
"QED": 0.28243574547071626
} | C24H34N2O | ['[7*]=C(C)CCCCCCC', '[7*]=CC(=[7*])C', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=C(C)CCCCCCC', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[1*]C(=O)C=[7*]', ['7', '7']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
COc1ncccc1CNC(=O)Nc1ccncc1 | {
"ESOL (logS)": -5.1436892,
"LogP": 1.8068999999999997,
"Molecular Weight": 258.281,
"QED": 0.8764532219212622
} | C13H14N4O2 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']]] |
COc1ccc(-c2noc(-c3ccccc3C(=O)NCC3CCCO3)n2)cc1 | {
"ESOL (logS)": -8.262609200000004,
"LogP": 3.3210000000000015,
"Molecular Weight": 379.4160000000002,
"QED": 0.7070145468174096
} | C21H21N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1noc([14*])n1', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1noc([14*])n1', '... |
O=C([C@H]1CC1c1ccccc1)N1CCCN(C2CCC2)CC1 | {
"ESOL (logS)": -5.590713000000001,
"LogP": 2.876900000000002,
"Molecular Weight": 298.43000000000006,
"QED": 0.8564690632126136
} | C19H26N2O | ['[1*]C([6*])=O', '[15*]C1C[C@@H]1[15*]', '[16*]c1ccccc1', '[5*]N1CCCN([5*])CC1', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1C[C@@H]1[15*]', ['6', '15']], ['[15*]C1C[C@@H]1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CCOC(=O)CN(C1CC1)S(=O)(=O)N1CCCC1 | {
"ESOL (logS)": -5.9527546,
"LogP": 0.3544999999999998,
"Molecular Weight": 276.358,
"QED": 0.656755290812454
} | C11H20N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])S(=O)(=O)N1CCCC1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])S(=O)(=O)N1CCCC1', ['4', '5']], ['[5*]N([5*])S(=O)(=O)N1CCCC1', '[15*]C1CC1', ['5', '15']]] |
CC1C(c2ccccc2O)c2cc3c(cc2OC1N1CCOCC1)OCO3 | {
"ESOL (logS)": -5.000333400000004,
"LogP": 2.939600000000002,
"Molecular Weight": 369.41700000000026,
"QED": 0.8783655646708994
} | C21H23NO5 | ['[13*]C1Oc2cc3c(cc2C(c2ccccc2O)C1C)OCO3', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[13*]C1Oc2cc3c(cc2C(c2ccccc2O)C1C)OCO3', ['5', '13']]] |
Cc1c(Cl)cccc1S(=O)(=O)N1CCN(CC2CC2)CC1 | {
"ESOL (logS)": -6.130736600000001,
"LogP": 2.36472,
"Molecular Weight": 328.8650000000002,
"QED": 0.8516569352578873
} | C15H21ClN2O2S | ['[12*]S(=O)(=O)c1cccc(Cl)c1C', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccc(Cl)c1C', ['5', '12']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CCCCCCCCCCCCS(=O)(=O)NCCCNCCCNCCCCNCCCN | {
"ESOL (logS)": -25.091313200000005,
"LogP": 3.504700000000004,
"Molecular Weight": 491.83100000000053,
"QED": 0.1072151961993596
} | C25H57N5O2S | ['[12*]S(=O)(=O)CCCCCCCCCCCC', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[4*]CCCN'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(... |
Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 | {
"ESOL (logS)": -9.719517000000003,
"LogP": 6.127520000000003,
"Molecular Weight": 427.2870000000001,
"QED": 0.4164048684381335
} | C22H16Cl2N2O3 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cc(Cl)cc(Cl)c2o1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nc2cc(Cl)cc(Cl)c2o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCc1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)cc1 | {
"ESOL (logS)": -5.7085132000000005,
"LogP": 0.9576999999999998,
"Molecular Weight": 284.381,
"QED": 0.808917155964001
} | C13H20N2O3S | ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1CCN1CCCC1 | {
"ESOL (logS)": -6.045173600000002,
"LogP": 2.974400000000001,
"Molecular Weight": 372.4680000000003,
"QED": 0.7780576324071338
} | C24H24N2O2 | ['[10*]N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O', '[4*]CC[8*]', '[5*]N1CCCC1'] | [['[4*]CC[8*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]CC[8*]', '[10*]N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O', ['8', '10']]] |
CC(C)CC(=O)NC(C(=O)Nc1cc(C#N)ccc1Cl)C(C)C | {
"ESOL (logS)": -8.134537400000001,
"LogP": 3.337080000000002,
"Molecular Weight": 335.83500000000004,
"QED": 0.8360367100158993
} | C17H22ClN3O2 | ['[1*]C(=O)CC(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[16*]c1cc(C#N)ccc1Cl'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C#N)ccc1Cl', ['5', '16']]] |
COc1ccc(O)c(C(=O)Nc2cccc3cn[nH]c23)c1 | {
"ESOL (logS)": -4.9479014,
"LogP": 2.5294,
"Molecular Weight": 283.28700000000003,
"QED": 0.6889734309396649
} | C15H13N3O3 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2cn[nH]c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc2cn[nH]c12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']]] |
Cc1cccc(CSc2nnc(C)c(=O)n2N)c1 | {
"ESOL (logS)": -4.0190768,
"LogP": 1.26124,
"Molecular Weight": 262.33799999999997,
"QED": 0.6656161549446942
} | C12H14N4OS | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc(C)c(=O)n1N'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)c(=O)n1N', ['11', '14']]] |
CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)CCCC(C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1 | {
"ESOL (logS)": -16.461899799999998,
"LogP": 0.37409999999999505,
"Molecular Weight": 946.164,
"QED": 0.0622953656582141
} | C48H71N11O9 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*]C1CCCC2(CCCCC2)CC(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](CCCN=C(N)N)C(N)=O', '[8*]CC(N)=O', '[8*]C(C)C', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H](CCCN=C(N)N)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCCC2(CCCCC2)CC(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['... |
COc1ncc(-c2c(C)nn(C(C)C)c2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C | {
"ESOL (logS)": -14.608671800000007,
"LogP": 7.886140000000007,
"Molecular Weight": 721.6780000000005,
"QED": 0.1696538010177751
} | C34H34F7N7O3 | ['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', '[9*]n1nc(C)c([16*])c1C', '[8*]C(C)C', '[14*]c1ncc([16*])c([14*])n1', '[5*]N1CC(F)C1', '[8*]C[8*]', '[10*]N1C(=O)O[C@H]([13*])[C@@H]1C', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', ['3', '14']], ['[5*]N1CC(F)C1', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[8*]C(C)C', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[10*]N1C(=O)O[C@H]([13*])[C@@H]1C', ['8', '10']], ['[8*]C[8*]', '[14*]c1ncc([16*])c([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1... |
CC[C@@H](C)N1C(=O)CN(C2CCC(C)CC2)C(=O)[C@@H]1c1ccc(F)cc1 | {
"ESOL (logS)": -7.369256600000003,
"LogP": 3.914800000000003,
"Molecular Weight": 360.473,
"QED": 0.816607147412191
} | C21H29FN2O2 | ['[8*][C@H](C)CC', '[10*]N1CC(=O)N([10*])[C@@H]([13*])C1=O', '[15*]C1CCC(C)CC1', '[16*]c1ccc(F)cc1'] | [['[8*][C@H](C)CC', '[10*]N1CC(=O)N([10*])[C@@H]([13*])C1=O', ['8', '10']], ['[10*]N1CC(=O)N([10*])[C@@H]([13*])C1=O', '[15*]C1CCC(C)CC1', ['10', '15']], ['[10*]N1CC(=O)N([10*])[C@@H]([13*])C1=O', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4C[C@@H]5C[C@@H](O)CN5C[C@@H]4C)c4ccc(C)cc34)cc2)c1C | {
"ESOL (logS)": -11.536987600000005,
"LogP": 4.344840000000004,
"Molecular Weight": 596.7320000000003,
"QED": 0.29278911935105356
} | C34H40N6O4 | ['[6*]C(=O)CCC', '[9*]n1ncc([16*])c1C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c2cc(C)ccc21', '[1*]C(=O)C[8*]', '[5*]N1C[C@@H]2C[C@@H](O)CN2C[C@@H]1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1C[C@@H]2C[C@@H](O)CN2C[C@@H]1C', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)CCC', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2cc(C)ccc21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*]... |
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