smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=c1cc(N2CCNCC2)c2cc(OCc3cccnc3)ccc2o1 | {
"ESOL (logS)": -5.801007800000001,
"LogP": 2.1765999999999996,
"Molecular Weight": 337.3790000000001,
"QED": 0.7361889037546979
} | C19H19N3O3 | ['[16*]c1ccc2oc(=O)cc([16*])c2c1', '[5*]N1CCNCC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2oc(=O)cc([16*])c2c1', ['3', '16']], ['[5*]N1CCNCC1', '[16*]c1ccc2oc(=O)cc([16*])c2c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1cc(C(=O)N2CC(C)OC(C)C2)c(C)n1Cc1cccs1 | {
"ESOL (logS)": -6.039716,
"LogP": 3.464140000000002,
"Molecular Weight": 332.469,
"QED": 0.8624761572556404
} | C18H24N2O2S | ['[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CC(C)OC(C)C1', '[8*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
NC(=O)c1cccnc1N1CCN(C(=O)Cc2cccs2)CC1 | {
"ESOL (logS)": -5.1665396,
"LogP": 1.1332999999999998,
"Molecular Weight": 330.413,
"QED": 0.9113606238390013
} | C16H18N4O2S | ['[6*]C(N)=O', '[14*]c1ncccc1[16*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[6*]C(N)=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
COCc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)o1 | {
"ESOL (logS)": -6.698695800000003,
"LogP": 3.493000000000002,
"Molecular Weight": 337.7590000000002,
"QED": 0.9243364777572585
} | C16H16ClNO5 | ['[3*]OC', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc2c(cc1Cl)OCCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc2c(cc1Cl)OCCCO2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
CCOC(=O)C(O)c1nnc2ccc(C(F)(F)F)nn12 | {
"ESOL (logS)": -3.7971942,
"LogP": 0.7396,
"Molecular Weight": 290.20099999999996,
"QED": 0.8385298409945751
} | C10H9F3N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([8*])O', '[14*]c1ccc2nnc([14*])n2n1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C([8*])O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([8*])O', '[14*]c1ccc2nnc([14*])n2n1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc2nnc([14*])n2n1', ['8', '14']]] |
CNc1nnc(C2CCOc3ccccc3O2)s1 | {
"ESOL (logS)": -4.0545084000000005,
"LogP": 2.4824,
"Molecular Weight": 263.322,
"QED": 0.9017232381118582
} | C12H13N3O2S | ['[5*]NC', '[14*]c1nnc([14*])s1', '[13*]C1CCOc2ccccc2O1'] | [['[5*]NC', '[14*]c1nnc([14*])s1', ['5', '14']], ['[13*]C1CCOc2ccccc2O1', '[14*]c1nnc([14*])s1', ['13', '14']]] |
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccncc2)c1 | {
"ESOL (logS)": -9.3852124,
"LogP": 3.5635400000000024,
"Molecular Weight": 416.48100000000005,
"QED": 0.5951361063087915
} | C24H24N4O3 | ['[16*]c1cc(C)ccc1C', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[8*]CCC[8*]', '[9*]n1ccnc1', '[16*]c1ccncc1'] | [['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1cc(C)ccc1C', ['6', '16']], ['[8*]CCC[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]CCC[8*]', '[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', ['8', '10']], ['[6*]C(=O)C1=C(O)C(=O)N([10*])C1[13*]', '[16*]c1ccncc1', ['13', '16']]] |
O=C1CSC(c2cccc(Oc3ccccc3)c2)N1c1cccc(Cl)c1Cl | {
"ESOL (logS)": -9.318748800000002,
"LogP": 6.564300000000004,
"Molecular Weight": 416.32900000000006,
"QED": 0.48220254944369245
} | C21H15Cl2NO2S | ['[10*]N1C(=O)CSC1[13*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1cccc(Cl)c1Cl'] | [['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[10*]N1C(=O)CSC1[13*]', '[16*]c1cccc(Cl)c1Cl', ['10', '16']], ['[10*]N1C(=O)CSC1[13*]', '[16*]c1cccc([16*])c1', ['13', '16']]] |
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(NC(=O)C4CCN(C)CC4)cc3)NC(=O)NC1=O)C2 | {
"ESOL (logS)": -7.126090000000001,
"LogP": 1.5612000000000004,
"Molecular Weight": 515.5700000000003,
"QED": 0.4108024594089646
} | C28H29N5O5 | ['[3*]OC', '[10*]N1Cc2ccc([16*])cc2C1=O', '[8*]C[8*]', '[13*][C@@]1(C#Cc2ccc([16*])cc2)NC(=O)NC1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[10*]N1Cc2ccc([16*])cc2C1=O', ['3', '16']], ['[5*]N[5*]', '[13*][C@@]1(C#Cc2ccc([16*])cc2)NC(=O)NC1=O', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCN(C)CC1', ['6', '15']], ['[8*]C[8*]', '[10*]N1Cc2ccc([16*])cc2C1=O', ['8', '10']], ['[8*]C[8*]', '[13*][C@@]1(C#Cc2cc... |
COc1cc2c(c(Br)c1O)C(O)CNC2 | {
"ESOL (logS)": -2.6364438,
"LogP": 1.2998999999999998,
"Molecular Weight": 274.114,
"QED": 0.7220505577528826
} | C10H12BrNO3 | ['[3*]OC', '[16*]c1cc2c(c(Br)c1O)C(O)CNC2'] | [['[3*]OC', '[16*]c1cc2c(c(Br)c1O)C(O)CNC2', ['3', '16']]] |
Cc1cc(Br)ccc1CC(=O)[O-] | {
"ESOL (logS)": -3.2634525999999995,
"LogP": 1.0499199999999995,
"Molecular Weight": 228.065,
"QED": 0.7584581311800878
} | C9H8BrO2- | ['[16*]c1ccc(Br)cc1C', '[8*]CC(=O)[O-]'] | [['[8*]CC(=O)[O-]', '[16*]c1ccc(Br)cc1C', ['8', '16']]] |
Cc1cc2c(=O)n(C)c(SCC(=O)c3cc4ccccc4o3)nc2s1 | {
"ESOL (logS)": -7.170331600000002,
"LogP": 4.024620000000002,
"Molecular Weight": 370.45500000000004,
"QED": 0.3082933779254621
} | C18H14N2O3S2 | ['[14*]c1nc2sc(C)cc2c(=O)n1C', '[11*]S[11*]', '[4*]CC([6*])=O', '[14*]c1cc2ccccc2o1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']], ['[11*]S[11*]', '[14*]c1nc2sc(C)cc2c(=O)n1C', ['11', '14']]] |
CN(CC1CCC1)C(=O)c1cnc(C2CCCO2)s1 | {
"ESOL (logS)": -6.080457600000001,
"LogP": 2.8667000000000016,
"Molecular Weight": 280.393,
"QED": 0.8514061799230781
} | C14H20N2O2S | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCC1', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
O=c1[nH]cccc1-c1ccc(OC(F)(F)F)cc1 | {
"ESOL (logS)": -4.556724000000001,
"LogP": 2.940500000000001,
"Molecular Weight": 255.19499999999996,
"QED": 0.8959485520379558
} | C12H8F3NO2 | ['[16*]c1ccc[nH]c1=O', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[16*]c1ccc[nH]c1=O', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)c1ccccc1C1CCNC1 | {
"ESOL (logS)": -6.506389200000001,
"LogP": 3.056300000000001,
"Molecular Weight": 340.4710000000001,
"QED": 0.8991347613064106
} | C20H28N4O | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc([14*])[nH]n1', '[8*]C(C)(C)C', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[15*]C1CCNC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[15*]C1CCNC1', '[16*]c1ccccc1[16*]', ['15', '16']]] |
CCc1ccc(CC)c(NC(=O)N(C)C(C)CC#N)c1 | {
"ESOL (logS)": -7.290642400000001,
"LogP": 3.577280000000002,
"Molecular Weight": 273.37999999999994,
"QED": 0.8911236277795206
} | C16H23N3O | ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C(C)CC#N'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)CC#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]CC', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1cccc(Cc2nc3ccccc3nc2SCC(=O)Nc2cc(OC)ccc2OC)c1 | {
"ESOL (logS)": -12.056170000000005,
"LogP": 4.977200000000004,
"Molecular Weight": 475.5700000000003,
"QED": 0.34204597343200926
} | C26H25N3O4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[14*]c1nc2ccccc2nc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[8*]... |
CCCCc1nc2c(N)cccc2n1CC(=O)OC(C)C | {
"ESOL (logS)": -7.5131508,
"LogP": 2.912700000000001,
"Molecular Weight": 289.379,
"QED": 0.6554245926293244
} | C16H23N3O2 | ['[8*]CCCC', '[9*]n1c([14*])nc2c(N)cccc21', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2c(N)cccc21', ['8', '9']], ['[8*]CCCC', '[9*]n1c([14*])nc2c(N)cccc21', ['8', '14']]] |
Nc1ccccc1C(=O)OC1CSC1 | {
"ESOL (logS)": -3.258304,
"LogP": 1.541,
"Molecular Weight": 209.26999999999998,
"QED": 0.5926896741650634
} | C10H11NO2S | ['[16*]c1ccccc1N', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CSC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CSC1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1N', ['6', '16']]] |
O=C(OCCO)C1Cc2ccccc2CN1C(=O)c1ccco1 | {
"ESOL (logS)": -5.229801,
"LogP": 1.3821999999999999,
"Molecular Weight": 315.32500000000005,
"QED": 0.8623531265023338
} | C17H17NO5 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCO', '[5*]N1Cc2ccccc2CC1[13*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(OCC(C)(C)CN(C)C)n1 | {
"ESOL (logS)": -12.242675600000005,
"LogP": 3.9791200000000035,
"Molecular Weight": 519.6500000000003,
"QED": 0.41149109770140846
} | C28H37N7O3 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[5*]N1CCOCC1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[3*]O[3*]', '[4*]CC(C)(C)C[4*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)(C)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccnc([14*])n1', ['3', '14']], ['[4*]CC(C)(C)C[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]... |
CCCCNc1c(-c2ccc(-c3cccc(Cl)c3)cc2)nc2ccccn12 | {
"ESOL (logS)": -10.462829600000003,
"LogP": 6.533700000000005,
"Molecular Weight": 375.903,
"QED": 0.3878037223998798
} | C23H22ClN3 | ['[4*]CCCC', '[5*]N[5*]', '[14*]c1nc2ccccn2c1[14*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc(Cl)c1'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccn2c1[14*]', ['5', '14']], ['[14*]c1nc2ccccn2c1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccc(Cl)c1', ['16', '16']]] |
CCn1nc(C)c(S(=O)(=O)NCc2ccco2)c1C | {
"ESOL (logS)": -5.903332800000001,
"LogP": 1.59134,
"Molecular Weight": 283.35300000000007,
"QED": 0.9036643128880155
} | C12H17N3O3S | ['[8*]CC', '[9*]n1nc(C)c(S([12*])(=O)=O)c1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c(S([12*])(=O)=O)c1C', ['5', '12']], ['[8*]CC', '[9*]n1nc(C)c(S([12*])(=O)=O)c1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1ccc(C(=O)C[n+]2cc(Br)cc(Br)c2)cc1 | {
"ESOL (logS)": -7.197668600000002,
"LogP": 3.390600000000002,
"Molecular Weight": 386.063,
"QED": 0.5960406044261759
} | C14H12Br2NO2+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C[n+]1cc(Br)cc(Br)c1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C[n+]1cc(Br)cc(Br)c1', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CN(CC1CCN(CCO)CC1)CC(O)c1ccc(F)cc1F | {
"ESOL (logS)": -7.689707599999999,
"LogP": 1.6342999999999996,
"Molecular Weight": 328.403,
"QED": 0.7987255595907006
} | C17H26F2N2O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]CCO', '[4*]CC([8*])O', '[16*]c1ccc(F)cc1F'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCO', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]CC([8*])O', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1cc2ccccc2cn1 | {
"ESOL (logS)": -9.597588000000002,
"LogP": 3.804700000000002,
"Molecular Weight": 415.5850000000002,
"QED": 0.6358200240917012
} | C26H33N5 | ['[5*]N([5*])[C@H]1CCCc2cccnc21', '[4*]CCC[4*]', '[5*]N1CCNCC1', '[4*]C[8*]', '[14*]c1cc2ccccc2cn1'] | [['[4*]CCC[4*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCNCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc2ccccc2cn1', ['8', '14']]] |
C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | {
"ESOL (logS)": -11.413818200000005,
"LogP": 6.789500000000008,
"Molecular Weight": 524.5860000000001,
"QED": 0.3355016715591355
} | C27H38F6O3 | ['[7*]=C1C[C@@H](O)C[C@H](O)C1=C', '[7*]=CC=[7*]', '[7*]=C1CCC[C@]2(C)C([15*])CC[C@@H]12', '[8*][C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F'] | [['[7*]=C1C[C@@H](O)C[C@H](O)C1=C', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=C1CCC[C@]2(C)C([15*])CC[C@@H]12', ['7', '7']], ['[8*][C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F', '[7*]=C1CCC[C@]2(C)C([15*])CC[C@@H]12', ['8', '15']]] |
Cc1c(N)cccc1NC(=O)COC(C)CC(C)C | {
"ESOL (logS)": -7.4582474,
"LogP": 2.966920000000002,
"Molecular Weight": 264.36899999999997,
"QED": 0.7763266575503247
} | C15H24N2O2 | ['[16*]c1cccc(N)c1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C(C)CC(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)CC(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc(N)c1C', ['5', '16']]] |
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NNCCc2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C | {
"ESOL (logS)": -13.557860000000003,
"LogP": 3.7620000000000067,
"Molecular Weight": 839,
"QED": 0.08811872544361665
} | C43H62N6O11 | ['[8*]CC', '[13*][C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[3*]O[3*]', '[1*]C(=O)NNCC[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1ncccn1'] | [['[1*]C(=O)NNCC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@... |
CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3cccc(F)c3)nc12 | {
"ESOL (logS)": -6.3024412000000005,
"LogP": 2.7033000000000005,
"Molecular Weight": 375.3810000000001,
"QED": 0.6496979249019629
} | C17H14FN3O4S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[14*]c1cc(O)c2cccc([16*])c2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(O)c2cccc([16*])c2n1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(O)c2cccc([16*])c2n1', ['6', '14']]] |
O=C1CCC2(CCCN(S(=O)(=O)C3CC3)CC2)N1 | {
"ESOL (logS)": -3.1310729999999998,
"LogP": 0.6133,
"Molecular Weight": 272.36999999999995,
"QED": 0.800827969199713
} | C12H20N2O3S | ['[5*]N1CCCC2(CCC(=O)N2)CC1', '[12*]S(=O)(=O)C1CC1'] | [['[5*]N1CCCC2(CCC(=O)N2)CC1', '[12*]S(=O)(=O)C1CC1', ['5', '12']]] |
O=C(Cn1c(C(=O)N2CCc3ccccc3C2)cc2sccc21)c1ccccc1 | {
"ESOL (logS)": -8.033164600000003,
"LogP": 4.784200000000005,
"Molecular Weight": 400.50300000000004,
"QED": 0.4626120200892925
} | C24H20N2O2S | ['[6*]C(=O)C[8*]', '[9*]n1c([14*])cc2sccc21', '[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2sccc21', ['6', '14']], ['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1c([14*])cc2sccc21', ['8', '9']]] |
CCCc1noc(COc2ccc(C(=O)CC)cc2)n1 | {
"ESOL (logS)": -8.402878000000001,
"LogP": 3.1938000000000013,
"Molecular Weight": 274.32,
"QED": 0.7253106042541433
} | C15H18N2O3 | ['[8*]CCC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)CC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)CC', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
[O-][n+]1onc2cc(/C=C/Sc3ccccc3)ccc21 | {
"ESOL (logS)": -5.5031866,
"LogP": 3.2242000000000015,
"Molecular Weight": 270.313,
"QED": 0.5413665159797287
} | C14H10N2O2S | ['[11*]S/C=C/c1ccc2c(c1)no[n+]2[O-]', '[16*]c1ccccc1'] | [['[11*]S/C=C/c1ccc2c(c1)no[n+]2[O-]', '[16*]c1ccccc1', ['11', '16']]] |
CCCn1c(SC(C)C(=O)Nc2cccc(C#N)c2)n[nH]c1=O | {
"ESOL (logS)": -7.049285599999999,
"LogP": 1.9723799999999998,
"Molecular Weight": 331.401,
"QED": 0.7876897961944792
} | C15H17N5O2S | ['[8*]CCC', '[9*]n1c([14*])n[nH]c1=O', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[8*]CCC', '[9*]n1c([14*])n[nH]c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])n[nH]c1=O', ['11', '14']]] |
CCc1nnsc1C(=O)N1CCN(C(C#N)C2CCCCC2)CC1 | {
"ESOL (logS)": -6.026817000000001,
"LogP": 2.33078,
"Molecular Weight": 347.4880000000003,
"QED": 0.8356451026453225
} | C17H25N5OS | ['[8*]CC', '[14*]c1nnsc1[14*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C([8*])C#N', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nnsc1[14*]', ['6', '14']], ['[8*]CC', '[14*]c1nnsc1[14*]', ['8', '14']], ['[4*]C([8*])C#N', '[15*]C1CCCCC1', ['8', '15']]] |
C=CCNS(=O)(=O)Cc1ccc(NC(=O)c2cnn(C)c2C)cc1 | {
"ESOL (logS)": -7.717572199999999,
"LogP": 1.5862199999999995,
"Molecular Weight": 348.42800000000005,
"QED": 0.7431904857505277
} | C16H20N4O3S | ['[4*]CC=C', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn(C)c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1C', ['6', '16']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(CC1C=CCC1)NCC(O)COc1cccc(F)c1 | {
"ESOL (logS)": -7.7925726,
"LogP": 2.0379,
"Molecular Weight": 293.338,
"QED": 0.7563819370747582
} | C16H20FNO3 | ['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', ['8', '15']]] |
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(OC)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -10.881889800000003,
"LogP": 8.932400000000003,
"Molecular Weight": 557.8190000000002,
"QED": 0.37038327280848266
} | C37H51NO3 | ['[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)Cc5c([nH]c6ccc([16*])cc56)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[6*]C(=O)O', '[3*]OC'] | [['[3*]OC', '[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)Cc5c([nH]c6ccc([16*])cc56)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['3', '16']], ['[6*]C(=O)O', '[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)Cc5c([nH]c6ccc([16*])cc56)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
CCc1cccc(OCC(=O)n2nc(C)cc2C)c1 | {
"ESOL (logS)": -5.8899604000000005,
"LogP": 2.7815400000000015,
"Molecular Weight": 258.32099999999997,
"QED": 0.8466419757530856
} | C15H18N2O2 | ['[8*]CC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(=O)n1nc(C)cc1C'] | [['[3*]O[3*]', '[4*]CC(=O)n1nc(C)cc1C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CN(C)Cc1ccc(CSCCN/C(=C/[N+](=O)[O-])N/N=C/c2ccccc2)o1 | {
"ESOL (logS)": -12.3656286,
"LogP": 2.8633000000000015,
"Molecular Weight": 403.50800000000004,
"QED": 0.24342417405198385
} | C19H25N5O3S | ['[5*]N(C)C', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N/C(=C/[N+](=O)[O-])N/N=C/c1ccccc1'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N/C(=C/[N+](=O)[O-])N/N=C/c1ccccc1', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
CCC(C)c1ccc(NC(=O)N2CCOCC2)cc1 | {
"ESOL (logS)": -5.4190346,
"LogP": 3.0642000000000014,
"Molecular Weight": 262.3529999999999,
"QED": 0.909235401257535
} | C15H22N2O2 | ['[8*]C(C)CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
N[C@@H](COC(=O)c1ccccc1O)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCN(O)C=O)C(=O)NCCC(=O)N[C@@H]1CCCN(O)C1=O | {
"ESOL (logS)": -13.535886200000006,
"LogP": -3.531299999999992,
"Molecular Weight": 653.6460000000001,
"QED": 0.032161739131249555
} | C27H39N7O12 | ['[1*]C(=O)[C@@H](N)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCCN(O)C=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[15*][C@@H]1CCCN(O)C1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H](N)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCCN(O)C=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H](N)C[4*]', ['3', '4']], ['[1*]... |
Cc1cc(=O)oc2nn(CCCl)c(C)c12 | {
"ESOL (logS)": -3.6237488,
"LogP": 1.8451399999999998,
"Molecular Weight": 226.66299999999998,
"QED": 0.7346028743891279
} | C10H11ClN2O2 | ['[9*]n1nc2oc(=O)cc(C)c2c1C', '[8*]CCCl'] | [['[8*]CCCl', '[9*]n1nc2oc(=O)cc(C)c2c1C', ['8', '9']]] |
CC(C)N(CCC(CCN1C(C)CCCC1C)(C(N)=O)c1ccccc1F)C(C)C | {
"ESOL (logS)": -12.545440800000003,
"LogP": 4.710700000000004,
"Molecular Weight": 419.62900000000013,
"QED": 0.5973970208340179
} | C25H42FN3O | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CCC([8*])(CC[4*])C(N)=O', '[5*]N1C(C)CCCC1C', '[16*]c1ccccc1F', '[4*]C(C)C'] | [['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([8*])(CC[4*])C(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([8*])(CC[4*])C(N)=O', '[5*]N1C(C)CCCC1C', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([8*])(CC[4*])C(N)=O', '[16*]c1ccccc1F', ['8', '16']]] |
CN(Cc1ccncc1)C(=O)c1cc(Cl)ccc1-n1cnnn1 | {
"ESOL (logS)": -5.691557599999999,
"LogP": 1.9828999999999994,
"Molecular Weight": 328.76300000000003,
"QED": 0.7316067482475479
} | C15H13ClN6O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccncc1', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1ccc(Cl)cc1[16*]', ['9', '16']]] |
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccnc1 | {
"ESOL (logS)": -8.8327794,
"LogP": 2.4298,
"Molecular Weight": 474.5170000000002,
"QED": 0.4806539464757871
} | C26H26N4O5 | ['[1*]C(=O)C[8*]', '[13*][C@@H]1C[C@@H]2c3cc([16*])ccc3O[C@@H]2[C@@H]([13*])O1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[8*]CO', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1C[C@@H]2c3cc([16*])ccc3O[C@@H]2[C@@H]([13*])O1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[13*][C@@H]1C[C@@H]2c3cc([16*])... |
C/C=C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1 | {
"ESOL (logS)": -10.222084400000004,
"LogP": 2.8370000000000006,
"Molecular Weight": 548.5120000000003,
"QED": 0.21684992728755959
} | C26H24N6O8 | ['[7*]=CC', '[7*]=CC=[7*]', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[5*]N1CC2(CC(c3cccc([16*])c3)=NO2)C[C@H]1[13*]', '[6*]C(N)=O', '[1*]C([6*])=O', '[16*]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC2(CC(c3cccc([16*])c3)=NO2)C[C@H]1[13*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CC2(CC(c3cccc([16*])c3)=NO2)C[C@H]1[13*]', ['5', '16']], ['[6*]C(N)=O', '[5*]N1CC2(CC(c3cccc([16*])c3)=NO2)C[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1cc([N+](=... |
CCNC(=O)c1ccc(OCCN2CCOCC2)c(N)c1 | {
"ESOL (logS)": -6.096460399999999,
"LogP": 0.7295000000000006,
"Molecular Weight": 293.3669999999999,
"QED": 0.7562010545532303
} | C15H23N3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', ['6', '16']]] |
CCC1CCCC(NC(=O)N2CCOCC2C)C1 | {
"ESOL (logS)": -4.2019838,
"LogP": 2.3855000000000004,
"Molecular Weight": 254.37399999999994,
"QED": 0.8217865125258705
} | C14H26N2O2 | ['[8*]CC', '[15*]C1CCCC([15*])C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1C', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC([15*])C1', ['5', '15']], ['[8*]CC', '[15*]C1CCCC([15*])C1', ['8', '15']]] |
CCc1nnc2n1-c1cc(F)c(-c3cccnc3)cc1CC2 | {
"ESOL (logS)": -4.852386600000001,
"LogP": 3.1294000000000013,
"Molecular Weight": 294.3330000000001,
"QED": 0.7290750549174939
} | C17H15FN4 | ['[8*]CC', '[14*]c1nnc2n1-c1cc(F)c([16*])cc1CC2', '[16*]c1cccnc1'] | [['[8*]CC', '[14*]c1nnc2n1-c1cc(F)c([16*])cc1CC2', ['8', '14']], ['[14*]c1nnc2n1-c1cc(F)c([16*])cc1CC2', '[16*]c1cccnc1', ['16', '16']]] |
Nc1cccc(/C=C/c2ccccc2O)c1 | {
"ESOL (logS)": -4.347060800000001,
"LogP": 3.144800000000002,
"Molecular Weight": 211.264,
"QED": 0.5917690354783298
} | C14H13NO | ['[7*]=Cc1cccc(N)c1', '[7*]=Cc1ccccc1O'] | [['[7*]=Cc1cccc(N)c1', '[7*]=Cc1ccccc1O', ['7', '7']]] |
O=C(c1ccncc1)N1CCN(c2ccc(Br)cn2)CC1 | {
"ESOL (logS)": -4.595684200000001,
"LogP": 2.2015000000000002,
"Molecular Weight": 347.21600000000007,
"QED": 0.8358588151543876
} | C15H15BrN4O | ['[1*]C([6*])=O', '[16*]c1ccncc1', '[5*]N1CCN([5*])CC1', '[14*]c1ccc(Br)cn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc(Br)cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
O=C(CCn1nc2ccccn2c1=O)Nc1ccc2c(c1)COC2 | {
"ESOL (logS)": -5.328558000000001,
"LogP": 1.5550000000000002,
"Molecular Weight": 324.34000000000015,
"QED": 0.789811159080268
} | C17H16N4O3 | ['[1*]C(=O)CC[8*]', '[9*]n1nc2ccccn2c1=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1nc2ccccn2c1=O', ['8', '9']]] |
CC(=O)N1CCc2ccccc2C1CC(=O)N(C)CCOCC1CC1 | {
"ESOL (logS)": -8.474283000000002,
"LogP": 2.407400000000001,
"Molecular Weight": 344.4550000000002,
"QED": 0.7138924646235102
} | C20H28N2O3 | ['[1*]C(C)=O', '[1*]C(=O)CC1c2ccccc2CCN1[5*]', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(C)=O', '[1*]C(=O)CC1c2ccccc2CCN1[5*]', ['1', '5']], ['[1*]C(=O)CC1c2ccccc2CCN1[5*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(C)(O)[C@@H]1C2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@@]41C | {
"ESOL (logS)": -1.3635364,
"LogP": -0.8672,
"Molecular Weight": 310.302,
"QED": 0.47900256005185166
} | C15H18O7 | ['[8*]C(C)(C)O', '[15*][C@@H]1C2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C'] | [['[8*]C(C)(C)O', '[15*][C@@H]1C2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C', ['8', '15']]] |
Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Oc1ccccc1-3 | {
"ESOL (logS)": -6.840194000000002,
"LogP": 4.532200000000003,
"Molecular Weight": 504.34000000000015,
"QED": 0.3543568915192537
} | C25H18BrN3O4 | ['[14*]c1c2c(=O)n(C)c(=O)n(C)c2c2n1-c1ccccc1OC2c1ccc(Br)o1', '[16*]c1ccccc1'] | [['[14*]c1c2c(=O)n(C)c(=O)n(C)c2c2n1-c1ccccc1OC2c1ccc(Br)o1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NCc1nc(-c2ccccn2)no1)c1ccccc1N1CCCC1 | {
"ESOL (logS)": -6.921176800000002,
"LogP": 2.6618000000000004,
"Molecular Weight": 349.39400000000023,
"QED": 0.7622602720862214
} | C19H19N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccccn1', '[16*]c1ccccc1[16*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
CC(C)N(C(=O)c1ccc2nnc(C(F)F)n2c1)C1CCOCC1 | {
"ESOL (logS)": -6.266614600000001,
"LogP": 2.6965000000000003,
"Molecular Weight": 338.3580000000002,
"QED": 0.8599376233354663
} | C16H20F2N4O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1nnc2ccc([16*])cn12', '[8*]C(F)F', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nnc2ccc([16*])cn12', ['6', '16']], ['[8*]C(F)F', '[14*]c1nnc2ccc([16*])cn12', ['8', '14']]] |
CC1(C)C(=O)N(CCC(=O)N2CCOCC2)c2ccccc21 | {
"ESOL (logS)": -4.719329799999999,
"LogP": 1.5596999999999999,
"Molecular Weight": 302.37399999999997,
"QED": 0.8512050798770169
} | C17H22N2O3 | ['[1*]C(=O)CCN1C(=O)C(C)(C)c2ccccc21', '[5*]N1CCOCC1'] | [['[1*]C(=O)CCN1C(=O)C(C)(C)c2ccccc21', '[5*]N1CCOCC1', ['1', '5']]] |
CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21 | {
"ESOL (logS)": -6.7632248000000015,
"LogP": 3.909900000000002,
"Molecular Weight": 403.86900000000014,
"QED": 0.7202736061569595
} | C23H18ClN3O2 | ['[13*]C1N=C(c2ccccc2)c2ccccc2N(C)C1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*]C1N=C(c2ccccc2)c2ccccc2N(C)C1=O', ['5', '13']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
CCN1CC(C(=O)NC(c2nccc(C)n2)C2CC2)CC1=O | {
"ESOL (logS)": -5.853797200000001,
"LogP": 1.2207199999999991,
"Molecular Weight": 302.3780000000001,
"QED": 0.8871704873843885
} | C16H22N4O2 | ['[8*]CC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[14*]c1nccc(C)n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C([8*])[8*]', '[14*]c1nccc(C)n1', ['8', '14']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']]] |
COc1ccc([Si](C)(C)c2cc(OC)c(OC)c(OC)c2)cc1OC | {
"ESOL (logS)": -8.5453736,
"LogP": 2.5522,
"Molecular Weight": 362.4980000000001,
"QED": 0.7085871739655832
} | C19H26O5Si | ['[3*]OC', '[16*]c1ccc([Si](C)(C)c2cc([16*])c([16*])c([16*])c2)cc1[16*]', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([Si](C)(C)c2cc([16*])c([16*])c([16*])c2)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([Si](C)(C)c2cc([16*])c([16*])c([16*])c2)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([Si](C)(C)c2cc([16*])c([16*])c([16*])c2)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([Si](C)(C)c2cc([16*])c([16*])c([... |
Cc1ccc(-c2noc(CNC(=O)c3cccnc3)n2)cc1 | {
"ESOL (logS)": -5.7218594000000005,
"LogP": 2.3700200000000002,
"Molecular Weight": 294.314,
"QED": 0.7986057875063348
} | C16H14N4O2 | ['[16*]c1ccc(C)cc1', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COc1ccc(CCNC(=O)NC2CC(=O)N(C3CC3)C2)cc1 | {
"ESOL (logS)": -6.7369378,
"LogP": 1.3001999999999998,
"Molecular Weight": 317.3890000000001,
"QED": 0.830675357028839
} | C17H23N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CC([15*])CC1=O', '[15*]C1C... |
CCn1cnnc1-c1cccc(NC(=O)c2cc(C3CC3)on2)c1 | {
"ESOL (logS)": -7.024908200000001,
"LogP": 3.082700000000001,
"Molecular Weight": 323.3560000000001,
"QED": 0.7795436476571547
} | C17H17N5O2 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[14*]c1cc([14*])on1', '[15*]C1CC1', ['14', '15']], ['[9*]n1cnnc1[14*]', '[16*]c1cccc([16*])c1', ['14', '16']]] |
O=c1cc(-c2ccccc2)oc2c(OCCCCN3CCCC3)c(OCc3ccccc3)cc(O)c12 | {
"ESOL (logS)": -13.568218000000005,
"LogP": 5.999400000000006,
"Molecular Weight": 485.58000000000027,
"QED": 0.2779002300831618
} | C30H31NO5 | ['[14*]c1cc(=O)c2c(O)cc([16*])c([16*])c2o1', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N1CCCC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2c(O)cc([16*])c([16*])c2o1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc(=O)c2c(O)cc([16*])c([16*])c2o1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['... |
CC(C)C1CN(C)c2cc(S(N)(=O)=O)ccc2O1 | {
"ESOL (logS)": -3.4141307999999997,
"LogP": 1.1871999999999998,
"Molecular Weight": 270.354,
"QED": 0.8757585238841312
} | C12H18N2O3S | ['[8*]C(C)C', '[13*]C1CN(C)c2cc(S(N)(=O)=O)ccc2O1'] | [['[8*]C(C)C', '[13*]C1CN(C)c2cc(S(N)(=O)=O)ccc2O1', ['8', '13']]] |
Cc1nc(-c2cnc(N)nc2C(F)(F)F)cc(C2CCCN(C(=O)c3ccccc3)C2)n1 | {
"ESOL (logS)": -6.774735600000002,
"LogP": 3.862820000000003,
"Molecular Weight": 442.4450000000002,
"QED": 0.6615161405298429
} | C22H21F3N6O | ['[14*]c1cc([14*])nc(C)n1', '[14*]c1nc(N)ncc1[16*]', '[8*]C(F)(F)F', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1nc(N)ncc1[16*]', ['8', '14']], ['[14*]c1cc([14*])nc(C)n1', '[5*]N1CCCC([15*])C1', ['14', '15']], ['[14*]c1cc([14*])nc(C)n1', '[14*]c1nc(N)ncc1[16*]', ['14', '16']]] |
CCCCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2cccc(C)c21 | {
"ESOL (logS)": -9.811975600000004,
"LogP": 5.2283200000000045,
"Molecular Weight": 403.57000000000016,
"QED": 0.6127132995383285
} | C26H33N3O | ['[8*]CCCC', '[9*]n1cc([16*])c2cccc(C)c21', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1cccc([16*])c1', '[8*]CN'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2cccc(C)c21', ['6', '16']], ['[8*]CCCC', '[9*]n1cc([16*])c2cccc(C)c21', ['8', '9']], ['[8*]CN', '[16*]c1cccc([16*])c1', ['8', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1cccc([16*])c1', ['15', '16']]] |
CCc1ccc(OCC(=O)Nc2ccc(CC(=O)NC)cc2)cc1 | {
"ESOL (logS)": -8.3233052,
"LogP": 2.5550000000000006,
"Molecular Weight": 326.396,
"QED": 0.8215473139685217
} | C19H22N2O3 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]NC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16... |
Cc1sc(-c2nc(-c3c(F)cccc3Cl)nn2C)c(C)c1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.848990400000003,
"LogP": 6.940340000000005,
"Molecular Weight": 432.3510000000001,
"QED": 0.35112613334771625
} | C21H16Cl2FN3S | ['[14*]c1sc(C)c([16*])c1C', '[14*]c1nc([14*])n(C)n1', '[16*]c1c(F)cccc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[14*]c1sc(C)c([16*])c1C', '[14*]c1nc([14*])n(C)n1', ['14', '14']], ['[14*]c1nc([14*])n(C)n1', '[16*]c1c(F)cccc1Cl', ['14', '16']], ['[14*]c1sc(C)c([16*])c1C', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
COc1ccccc1Nc1nnc(SCc2cccc([N+](=O)[O-])c2)s1 | {
"ESOL (logS)": -9.5767754,
"LogP": 4.490800000000002,
"Molecular Weight": 374.44700000000006,
"QED": 0.3700025613473332
} | C16H14N4O3S2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([N+](=O)[O-])c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CCCN1CC(Nc2nc(C)nc3onc(C)c23)CC1=O | {
"ESOL (logS)": -5.176089,
"LogP": 1.6574399999999998,
"Molecular Weight": 289.33900000000006,
"QED": 0.921111499584993
} | C14H19N5O2 | ['[8*]CCC', '[10*]N1CC([15*])CC1=O', '[5*]N[5*]', '[14*]c1nc(C)nc2onc(C)c12'] | [['[5*]N[5*]', '[14*]c1nc(C)nc2onc(C)c12', ['5', '14']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[8*]CCC', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
Oc1ccc[n+](Cc2ccccc2)c1.[Br-] | {
"ESOL (logS)": -2.0392156000000004,
"LogP": -1.2679999999999993,
"Molecular Weight": 266.13800000000003,
"QED": 0.6735544796561824
} | C12H12BrNO | ['[8*]C[n+]1cccc(O)c1', '[16*]c1ccccc1', '[Br-]'] | [['[8*]C[n+]1cccc(O)c1', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)n2ccn(C(=O)CC(C)C)c2=O)cc1 | {
"ESOL (logS)": -5.588150800000001,
"LogP": 1.88152,
"Molecular Weight": 322.3860000000001,
"QED": 0.8608120237594721
} | C15H18N2O4S | ['Cc1ccc(S(=O)(=O)n2ccn(C(=O)CC(C)C)c2=O)cc1'] | [] |
Cc1cc(C)c2oc(=O)cc(CNC(=O)Cc3cccs3)c2c1 | {
"ESOL (logS)": -6.597962200000001,
"LogP": 3.3302400000000016,
"Molecular Weight": 327.40500000000003,
"QED": 0.7478263198086046
} | C18H17NO3S | ['[16*]c1cc(=O)oc2c(C)cc(C)cc12', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc(=O)oc2c(C)cc(C)cc12', ['8', '16']]] |
Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2)c1CSc1ccc(Cl)cc1 | {
"ESOL (logS)": -9.527122600000002,
"LogP": 3.595500000000002,
"Molecular Weight": 489.3480000000002,
"QED": 0.22831112011332547
} | C19H14Cl2N8O2S | ['[14*]c1nonc1N', '[9*]n1nnc([14*])c1[14*]', '[6*]C(=O)N/N=C/c1cccc(Cl)c1', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(=O)N/N=C/c1cccc(Cl)c1', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[4*]C[8*]', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[14*]c1nonc1N', ['9', '14']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
CCN(CC)C(=O)NCc1ccnc(-n2cccn2)c1 | {
"ESOL (logS)": -6.050489000000001,
"LogP": 1.8187000000000002,
"Molecular Weight": 273.34000000000003,
"QED": 0.9034668509785743
} | C14H19N5O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[9*]n1cccn1', '[14*]c1cc([16*])ccn1', ['9', '... |
CCNC(=O)c1ccc(CNC(=O)c2cc3ccccc3n2C)cc1 | {
"ESOL (logS)": -7.090063400000002,
"LogP": 2.8580000000000014,
"Molecular Weight": 335.40700000000004,
"QED": 0.7529767311690995
} | C20H21N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2n1C', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8',... |
Cc1noc(C)c1CN1CCc2ncc(Cn3cccn3)n2CC1 | {
"ESOL (logS)": -5.49006,
"LogP": 1.7910399999999997,
"Molecular Weight": 326.40400000000005,
"QED": 0.7312285613130326
} | C17H22N6O | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N1CCc2ncc([14*])n2CC1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[4*]C[8*]', '[5*]N1CCc2ncc([14*])n2CC1', ['4', '5']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCc2ncc([14*])n2CC1', ['8', '14']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCOc1nc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C | {
"ESOL (logS)": -8.601497400000003,
"LogP": 4.021840000000002,
"Molecular Weight": 362.8610000000002,
"QED": 0.8399353758135639
} | C18H23ClN4O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc(C)c([16*])cc1C', '[5*]N[5*]', '[9*]n1cc(Cl)nc([14*])c1=O', '[8*]C([8*])C', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(C)c([16*])cc1C', ['3', '14']], ['[5*]N[5*]', '[9*]n1cc(Cl)nc([14*])c1=O', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc(C)c([16*])cc1C', ['5', '16']], ['[8*]C([8*])C', '[9*]n1cc(Cl)nc([14*])c1=O', ['8', '9']], ['[8*]C([8*])C', '[15*]C1CC1', ['8', '15']]] |
COC1CCCN(C(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)C1 | {
"ESOL (logS)": -5.969032800000002,
"LogP": 3.0200000000000014,
"Molecular Weight": 376.8440000000001,
"QED": 0.8229238535087223
} | C18H21ClN4O3 | ['[3*]OC', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N1CC([15*])C1', '[14*]c1noc([14*])n1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[3*]OC', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[14*]c1noc([14*])n1', '[5*]N1CC([15*])C1', ['14', '15']], ['[14*]c1noc([14*])n1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
Cc1cn(C2CCC(COP(=O)(O)O)O2)c(=O)[nH]c1=O | {
"ESOL (logS)": -3.8726178,
"LogP": -0.36808,
"Molecular Weight": 306.211,
"QED": 0.6467653982489653
} | C10H15N2O7P | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*]C1CCC([13*])O1', '[4*]C[8*]', '[3*]OP(=O)(O)O'] | [['[3*]OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*]C1CCC([13*])O1', ['8', '13']], ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*]C1CCC([13*])O1', ['9', '13']]] |
COc1ccccc1C1=NOC(C)(c2nnc(-c3cccc(Cl)c3)o2)C1 | {
"ESOL (logS)": -7.493001600000003,
"LogP": 4.438400000000003,
"Molecular Weight": 369.8080000000001,
"QED": 0.6796015087203671
} | C19H16ClN3O3 | ['[3*]OC', '[13*]C1(C)CC(c2ccccc2[16*])=NO1', '[14*]c1nnc([14*])o1', '[16*]c1cccc(Cl)c1'] | [['[3*]OC', '[13*]C1(C)CC(c2ccccc2[16*])=NO1', ['3', '16']], ['[13*]C1(C)CC(c2ccccc2[16*])=NO1', '[14*]c1nnc([14*])o1', ['13', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccccc1Cl | {
"ESOL (logS)": -6.3576388,
"LogP": 2.9606000000000003,
"Molecular Weight": 368.784,
"QED": 0.5723606226481693
} | C17H13ClN6O2 | ['[14*]c1nonc1N', '[9*]n1c([14*])nc2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[14*]c1nonc1N', '[9*]n1c([14*])nc2ccccc21', ['14', '14']]] |
Cc1ccn2c(=NC(=O)CCOC3CCOCC3)[nH]nc2c1 | {
"ESOL (logS)": -4.910776599999999,
"LogP": 0.9838199999999997,
"Molecular Weight": 304.3499999999999,
"QED": 0.9128714906693693
} | C15H20N4O3 | ['[4*]CCC(=O)N=c1[nH]nc2cc(C)ccn12', '[3*]O[3*]', '[15*]C1CCOCC1'] | [['[3*]O[3*]', '[4*]CCC(=O)N=c1[nH]nc2cc(C)ccn12', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCOCC1', ['3', '15']]] |
Cc1cc2ccccc2n1CC(=O)Nc1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -6.177947800000001,
"LogP": 3.7497200000000017,
"Molecular Weight": 336.39100000000013,
"QED": 0.7923964328617776
} | C20H20N2O3 | ['[9*]n1c(C)cc2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCCO2', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)cc2ccccc21', ['8', '9']]] |
Cc1cc(CS(=O)(=O)N(C)C(C)CC#N)no1 | {
"ESOL (logS)": -5.464837,
"LogP": 1.0468,
"Molecular Weight": 257.315,
"QED": 0.7862921103076275
} | C10H15N3O3S | ['[14*]c1cc(C)on1', '[8*]CS([12*])(=O)=O', '[5*]N([5*])C', '[4*]C(C)CC#N'] | [['[4*]C(C)CC#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[14*]c1cc(C)on1', ['8', '14']]] |
O=S(=O)(NCCCCO)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -5.806164999999999,
"LogP": 0.4660999999999998,
"Molecular Weight": 273.31,
"QED": 0.7357876080664334
} | C11H15NO5S | ['[12*]S(=O)(=O)c1ccc2c(c1)OCO2', '[5*]N[5*]', '[4*]CCCCO'] | [['[4*]CCCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCO2', ['5', '12']]] |
COc1ccc(C(=O)N2CCN(c3nc4ncccc4o3)CC2)cc1 | {
"ESOL (logS)": -5.143969400000001,
"LogP": 2.1938000000000004,
"Molecular Weight": 338.36700000000013,
"QED": 0.7289327431839104
} | C18H18N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1nc2ncccc2o1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2ncccc2o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C(c1ccnn1C1CCCC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 | {
"ESOL (logS)": -5.689795999999999,
"LogP": 1.7899,
"Molecular Weight": 337.44500000000005,
"QED": 0.8395665253077991
} | C16H23N3O3S | ['[1*]C([6*])=O', '[9*]n1nccc1[14*]', '[15*]C1CCCC1', '[5*]N([5*])[5*]', '[15*]C1CC1', '[15*][C@@H]1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*][C@@H]1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nccc1[14*]', ['6', '14']], ['[9*]n1nccc1[14*]', '[15*]C1CCCC1', ['9', '15']]] |
CCc1nnc2n1CCN(C(=O)c1ccc3cc[nH]c3c1)C2 | {
"ESOL (logS)": -4.067159200000001,
"LogP": 1.9777999999999998,
"Molecular Weight": 295.34600000000006,
"QED": 0.7858128284965061
} | C16H17N5O | ['[8*]CC', '[5*]N1CCn2c([14*])nnc2C1', '[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N1CCn2c([14*])nnc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1', ['6', '16']], ['[8*]CC', '[5*]N1CCn2c([14*])nnc2C1', ['8', '14']]] |
Cc1cc(NCc2ccccc2Cn2cccn2)n2nc(C)c(C)c2n1 | {
"ESOL (logS)": -7.438135400000003,
"LogP": 3.5114600000000022,
"Molecular Weight": 346.43800000000016,
"QED": 0.6006426064667569
} | C20H22N6 | ['[14*]c1cc(C)nc2c(C)c(C)nn12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[9*]n1cccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc2c(C)c(C)nn12', ['5', '14']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC1(C)CCOc2ccc(CN3CCC4(CC3)CC(=O)N(c3ccc(C(=O)O)cc3)C4)cc21 | {
"ESOL (logS)": -8.063410600000005,
"LogP": 4.464000000000004,
"Molecular Weight": 448.56300000000016,
"QED": 0.7476925798961618
} | C27H32N2O4 | ['[16*]c1ccc2c(c1)C(C)(C)CCO2', '[4*]C[8*]', '[5*]N1CCC2(CC1)CC(=O)N([10*])C2', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)CC(=O)N([10*])C2', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)C(C)(C)CCO2', ['8', '16']], ['[5*]N1CCC2(CC1)CC(=O)N([10*])C2', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cc1c(Cl)cccc1N=C(S)N(Cc1ccco1)C(C)c1ccccn1 | {
"ESOL (logS)": -9.333489600000004,
"LogP": 5.817120000000005,
"Molecular Weight": 385.9200000000001,
"QED": 0.34167146728437736
} | C20H20ClN3OS | ['[5*]N([5*])C(S)=Nc1cccc(Cl)c1C', '[4*]C[8*]', '[14*]c1ccco1', '[4*]C([8*])C', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N([5*])C(S)=Nc1cccc(Cl)c1C', ['4', '5']], ['[4*]C([8*])C', '[5*]N([5*])C(S)=Nc1cccc(Cl)c1C', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1ccccn1', ['8', '14']]] |
COc1cc(OC)cc(C(=O)Nc2ncccc2O)c1 | {
"ESOL (logS)": -5.334232199999999,
"LogP": 2.0566999999999993,
"Molecular Weight": 274.276,
"QED": 0.8915235482993754
} | C14H14N2O4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncccc1O', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']]] |
C#CCOc1ccc(N(C)S(=O)(=O)c2ccccc2F)cc1 | {
"ESOL (logS)": -6.9995774000000015,
"LogP": 2.6628000000000007,
"Molecular Weight": 319.357,
"QED": 0.7961193900494811
} | C16H14FNO3S | ['[4*]CC#C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1F'] | [['[3*]O[3*]', '[4*]CC#C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCCCCCC[n+]1ccc(C)c2ccccc21 | {
"ESOL (logS)": -8.558648800000002,
"LogP": 4.406120000000004,
"Molecular Weight": 242.38600000000002,
"QED": 0.5217412306662161
} | C17H24N+ | ['CCCCCCC[n+]1ccc(C)c2ccccc21'] | [] |
Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1-c1cccc(-c2ccc(O)cc2)c1 | {
"ESOL (logS)": -8.473660600000002,
"LogP": 6.708420000000006,
"Molecular Weight": 395.38000000000005,
"QED": 0.41937830639175705
} | C23H16F3NO2 | ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', '[16*]c1ccc(O)cc1'] | [['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccc(O)cc1', ['16', '16']]] |
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