smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(NNC(=O)c1ccccc1CO)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -5.3800186,
"LogP": 2.5605,
"Molecular Weight": 339.178,
"QED": 0.7523084310828816
} | C15H12Cl2N2O3 | ['[6*]C(=O)NNC([6*])=O', '[16*]c1ccccc1[16*]', '[8*]CO', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[6*]C(=O)NNC([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]CO', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCN(CCCO)S(=O)(=O)c1ccccc1C | {
"ESOL (logS)": -6.4860536,
"LogP": 1.38802,
"Molecular Weight": 257.35499999999996,
"QED": 0.8375024555329854
} | C12H19NO3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCCO', '[12*]S(=O)(=O)c1ccccc1C'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1C', ['5', '12']]] |
Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)ccc1C#N | {
"ESOL (logS)": -6.5496132000000005,
"LogP": 3.0603000000000007,
"Molecular Weight": 336.39099999999996,
"QED": 0.8607263548102471
} | C20H20N2O3 | ['[16*]c1ccc(C#N)c(C)c1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(C#N)c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1ccc(O)cc1 | {
"ESOL (logS)": -9.829122400000003,
"LogP": 3.254400000000002,
"Molecular Weight": 389.4920000000001,
"QED": 0.4191048120833806
} | C22H31NO5 | ['[1*]C(=O)C(=O)C(C)(C)CC', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCC[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=O)C(C)(C)CC', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[4*]CCC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -9.407417700000003,
"LogP": 3.6949700000000014,
"Molecular Weight": 698.6430000000006,
"QED": 0.13319590183704932
} | C27H32F6N6O7S | ['[16*]c1cccc(C(=N)N)c1', '[10*]N1CCCCN([10*])C1=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(N)cc1', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(N)cc1', ['5', '12']], ['[10*]N1CCCCN([10*])C1=O', '[5*]N1CCC([15*])CC1', ['10', '15']], ['[10*]N1CCCCN([10*])C1=O', '[16*]c1cccc(C(=N)N)c1', ['10', '16']]] |
CNC(=O)COc1ncnc2scc(-c3ccc(Cl)cc3)c12 | {
"ESOL (logS)": -6.449555,
"LogP": 3.1365000000000007,
"Molecular Weight": 333.8,
"QED": 0.7963308104711903
} | C15H12ClN3O2S | ['[5*]NC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ncnc2scc([16*])c12', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2scc([16*])c12', ['3', '14']], ['[14*]c1ncnc2scc([16*])c12', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
CNc1ccccc1C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](N)CSC)C(N)=O | {
"ESOL (logS)": -15.305033000000005,
"LogP": -0.7558999999999936,
"Molecular Weight": 603.7500000000001,
"QED": 0.10009890544179875
} | C27H41N9O5S | ['[5*]NC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C(=O)[C@H](N)C[4*]', '[11*]SC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](N)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[C@H]([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[C@H]([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ... |
CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 | {
"ESOL (logS)": -12.239252000000002,
"LogP": -0.4716999999999947,
"Molecular Weight": 677.1650000000001,
"QED": 0.059801436434946856
} | C27H29ClN8O7S2 | ['[5*]NC', '[4*]CCC[8*]', '[9*]n1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H]([15*])[C@H]2SC1', '[5*]N[5*]', '[1*]C(=O)/C(=N\\O[3*])c1nc(N)sc1Cl', '[4*][C@@H](C)C(=O)O'] | [['[1*]C(=O)/C(=N\\O[3*])c1nc(N)sc1Cl', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)/C(=N\\O[3*])c1nc(N)sc1Cl', '[4*][C@@H](C)C(=O)O', ['3', '4']], ['[4*]CCC[8*]', '[5*]NC', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H]([15*])[C@H]2SC1', ['5', '15']], ['[4*]CCC[8*]', '[9*]n1ccc2c1ccc[n+]2CC1=C(... |
O=C(Cn1ccc2ccccc21)N1CCCC1c1nc(C2CC2)no1 | {
"ESOL (logS)": -6.612851000000002,
"LogP": 3.2654000000000023,
"Molecular Weight": 336.3950000000001,
"QED": 0.7333913599363729
} | C19H20N4O2 | ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccccc21', '[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccccc21', ['8', '9']], ['[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
Cc1ccc(CNC(=O)NCCc2nnc3n2CCCCC3)cc1 | {
"ESOL (logS)": -6.657615000000001,
"LogP": 2.3548199999999992,
"Molecular Weight": 327.43200000000013,
"QED": 0.8853340770866525
} | C18H25N5O | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nnc2n1CCCCC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nnc2n1CCCCC2', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCCCc1nnc(NC(=O)c2c(C)[nH]c3ccccc23)s1 | {
"ESOL (logS)": -7.564680400000002,
"LogP": 3.9227200000000026,
"Molecular Weight": 314.41400000000004,
"QED": 0.7494868606859165
} | C16H18N4OS | ['[8*]CCCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(C)[nH]c2ccccc12', ['6', '16']], ['[8*]CCCC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CCc4ncc(C(C)(C)C)o4)s3)C2)cc1 | {
"ESOL (logS)": -11.498142000000005,
"LogP": 5.055000000000005,
"Molecular Weight": 507.6600000000003,
"QED": 0.41376997050833575
} | C27H33N5O3S | ['[1*]C(=O)C=C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[8*]CC[8*]', '[14*]c1cnc([14*])o1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC[C@@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['... |
CN(C)C(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 | {
"ESOL (logS)": -5.954628200000001,
"LogP": 3.0508000000000015,
"Molecular Weight": 371.391,
"QED": 0.7101701784205439
} | C19H19F2N5O | ['[5*]N(C)C', '[1*]C([6*])=O', '[14*]c1ccn2ncc([16*])c2n1', '[5*]N1CCC[C@@H]1[13*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N1CCC[C@@H]1[13*]', '[14*]c1ccn2ncc([16*])c2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccn2ncc([16*])c2n1', ['6', '16']], ['[5*]N1CCC[C@@H]1[13*]', '[16*]c1cc(F)ccc1F', ['13', '16']]] |
COC1(C)Cc2ccc(C(C)C)c(O)c21 | {
"ESOL (logS)": -4.248946000000001,
"LogP": 2.9333000000000022,
"Molecular Weight": 206.28499999999997,
"QED": 0.8057856739196734
} | C13H18O2 | ['[3*]OC', '[4*]C1(C)Cc2ccc([16*])c(O)c21', '[8*]C(C)C'] | [['[3*]OC', '[4*]C1(C)Cc2ccc([16*])c(O)c21', ['3', '4']], ['[8*]C(C)C', '[4*]C1(C)Cc2ccc([16*])c(O)c21', ['8', '16']]] |
C=C1C(O)[C@@H]2O[C@]3(CC[C@H](/C=C/C(C)[C@@H]4CC(C)=CC5(O[C@H](C[C@@](C)(O)CO)CCC5O)O4)O3)CC[C@H]2O[C@@H]1C(O)CC(C)[C@H]1OC2(CCCCO2)CCC1C | {
"ESOL (logS)": -14.248817400000004,
"LogP": 5.121300000000004,
"Molecular Weight": 791.032,
"QED": 0.1859401353317061
} | C44H70O12 | ['[7*]=C[C@H]1CC[C@@]2(CC[C@H]3O[C@H]([13*])C(=C)C(O)[C@@H]3O2)O1', '[7*]=CC([8*])C', '[13*][C@@H]1CCC(O)C2(C=C(C)C[C@@H]([13*])O2)O1', '[8*]C[C@@](C)(O)CO', '[8*]C(C)CC([8*])O', '[13*][C@H]1OC2(CCCCO2)CCC1C'] | [['[7*]=C[C@H]1CC[C@@]2(CC[C@H]3O[C@H]([13*])C(=C)C(O)[C@@H]3O2)O1', '[7*]=CC([8*])C', ['7', '7']], ['[7*]=CC([8*])C', '[13*][C@@H]1CCC(O)C2(C=C(C)C[C@@H]([13*])O2)O1', ['8', '13']], ['[8*]C[C@@](C)(O)CO', '[13*][C@@H]1CCC(O)C2(C=C(C)C[C@@H]([13*])O2)O1', ['8', '13']], ['[8*]C(C)CC([8*])O', '[7*]=C[C@H]1CC[C@@]2(CC[C@H... |
CCC(C)NC(=O)C(C)n1nc(-c2ccc(OC)cc2)ccc1=O | {
"ESOL (logS)": -7.434878,
"LogP": 2.3946000000000005,
"Molecular Weight": 329.40000000000003,
"QED": 0.8830123210063736
} | C18H23N3O3 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc2sc(N(CCN(C)C)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc2c1C | {
"ESOL (logS)": -10.200846000000004,
"LogP": 3.9701400000000033,
"Molecular Weight": 506.7190000000003,
"QED": 0.484832666000905
} | C23H30N4O3S3 | ['[14*]c1nc2c(C)c(C)ccc2s1', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N(C)C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1nc2c(C)c(C)ccc2s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
O=C(CNc1c2c(nc3ccccc13)CCCC2)NCCC1CCN(Cc2ccccc2)CC1 | {
"ESOL (logS)": -11.309850800000005,
"LogP": 4.944000000000004,
"Molecular Weight": 456.63400000000036,
"QED": 0.5038996728509273
} | C29H36N4O | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', '[5*]N[5*]', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', ['5', '16']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc... |
Cc1ccc(NC(S)=NCc2cccs2)cc1 | {
"ESOL (logS)": -5.9141832,
"LogP": 3.9544200000000016,
"Molecular Weight": 262.403,
"QED": 0.48832771735094593
} | C13H14N2S2 | ['[16*]c1ccc(C)cc1', '[5*]NC(S)=NC[8*]', '[14*]c1cccs1'] | [['[5*]NC(S)=NC[8*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]NC(S)=NC[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC1(NC(=O)NC2CCN(c3ccccc3)C2=O)Cc2ccccc2C1 | {
"ESOL (logS)": -5.631108800000002,
"LogP": 2.648600000000001,
"Molecular Weight": 349.43400000000014,
"QED": 0.8948524773987772
} | C21H23N3O2 | ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CCC([15*])C1=O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccccc1', ['10', '16']]] |
N#Cc1cccc(C(=O)NCCc2ccncc2)c1 | {
"ESOL (logS)": -5.307233200000001,
"LogP": 1.9257799999999998,
"Molecular Weight": 251.289,
"QED": 0.9024373789057704
} | C15H13N3O | ['[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C#N)c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COc1cccc(-c2cc3nc(-c4ccccc4)cc(O)n3n2)c1 | {
"ESOL (logS)": -6.011382600000001,
"LogP": 3.7775000000000025,
"Molecular Weight": 317.348,
"QED": 0.624552183684973
} | C19H15N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1cc(O)n2nc([14*])cc2n1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[14*]c1cc(O)n2nc([14*])cc2n1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1cc(O)n2nc([14*])cc2n1', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)c1cc(CN2C[C@H]3[C@H](CN(C)C)[C@H]3C2)n(C)c1 | {
"ESOL (logS)": -5.9077282,
"LogP": 1.4670999999999998,
"Molecular Weight": 275.396,
"QED": 0.7619097199424899
} | C16H25N3O | ['[6*]C(C)=O', '[14*]c1cc([16*])cn1C', '[4*]C[8*]', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', '[4*]C[8*]', '[5*]N(C)C'] | [['[4*]C[8*]', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', ['4', '5']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[6*]C(C)=O', '[14*]c1cc([16*])cn1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])cn1C', ['8', '14']], ['[4*]C[8*]', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', ['8', '15']]] |
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O | {
"ESOL (logS)": -14.837190000000005,
"LogP": -0.24689999999999396,
"Molecular Weight": 574.6350000000002,
"QED": 0.12388138762614273
} | C27H38N6O8 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC(=O)O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)[C@@H](N)CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*]... |
CCN(CC)CCNc1nc2ccc([N+](=O)[O-])cc2nc1NCCN(CC)CC | {
"ESOL (logS)": -13.220494200000001,
"LogP": 3.0454000000000008,
"Molecular Weight": 403.53100000000023,
"QED": 0.38883790996941003
} | C20H33N7O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc2ccc([N+](=O)[O-])cc2nc1[14*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5... |
C[C@H]1O[C@@H](OC2CC[C@@]3(C)C(CC[C@]4(C)C3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O | {
"ESOL (logS)": -9.468934600000004,
"LogP": 1.6806000000000008,
"Molecular Weight": 780.993000000001,
"QED": 0.1683602043539345
} | C42H68O13 | ['[13*][C@@H]1O[C@H](C)[C@H](O)[C@H]([15*])[C@H]1O', '[3*]O[3*]', '[15*]C1CC[C@@]2(C)C(CC[C@]3(C)C2C=CC2=C4CC(C)(C)CC[C@]4([15*])[C@H](O)C[C@]23C)[C@@]1([15*])C', '[8*]CO', '[8*]CO', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@H](O)[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*]C1CC[C@@]2(C)C(CC[C@]3(C)C2C=CC2=C4CC(C)(C)CC[C@]4([15*])[C@H](O)C[C@]23C)[C@@]1([15*])C', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]... |
Cn1ncc2c(N3CCCC3COc3ccc(Cl)cc3)ncnc21 | {
"ESOL (logS)": -6.466306600000001,
"LogP": 3.0645000000000016,
"Molecular Weight": 343.81800000000004,
"QED": 0.7283619251398007
} | C17H18ClN5O | ['[14*]c1ncnc2c1cnn2C', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1ncnc2c1cnn2C', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
O=c1[nH]c2ccccc2c(=O)n1CCSc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.508799400000001,
"LogP": 3.1355000000000013,
"Molecular Weight": 332.812,
"QED": 0.7467203216775409
} | C16H13ClN2O2S | ['[9*]n1c(=O)[nH]c2ccccc2c1=O', '[4*]CC[8*]', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', ['8', '9']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
COc1ccc(CN2CCN(C(=O)c3cc(C)no3)CC2)cc1O | {
"ESOL (logS)": -5.435295000000001,
"LogP": 1.6552200000000001,
"Molecular Weight": 331.3720000000001,
"QED": 0.9177278751230065
} | C17H21N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc(C)no1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']]] |
C/C(CC(=O)NCCCN1CCOCC1)=N\NC(=O)COc1ccc(Cl)cc1 | {
"ESOL (logS)": -10.166477400000002,
"LogP": 1.4395000000000013,
"Molecular Weight": 410.90200000000016,
"QED": 0.345713915398275
} | C19H27ClN4O4 | ['[1*]C(=O)C/C(C)=N/NC(=O)C[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C/C(C)=N/NC(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C/C(C)=N/NC(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']]] |
N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc5c(c4)OCO5)CC2C3)c1 | {
"ESOL (logS)": -9.110910000000004,
"LogP": 3.6978800000000023,
"Molecular Weight": 488.5880000000003,
"QED": 0.6436007031315347
} | C28H32N4O4 | ['[16*]c1cccc(C#N)c1', '[15*][C@@H]1CC[C@]2([15*])CC2C1', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N1CC[C@@H](O)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CC[C@@H](O)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[5*]N([5*])[5*]', '[15*][C@@H]1CC[C@]2([15*])CC2C1', ['5', '15']], ['[15*... |
c1ccc(-c2nnc([C@H]3CCN(C4CCC4)C3)o2)cc1 | {
"ESOL (logS)": -5.4053496,
"LogP": 3.078400000000001,
"Molecular Weight": 269.3479999999999,
"QED": 0.8584349332017228
} | C16H19N3O | ['[16*]c1ccccc1', '[14*]c1nnc([14*])o1', '[5*]N1CC[C@H]([15*])C1', '[15*]C1CCC1'] | [['[5*]N1CC[C@H]([15*])C1', '[15*]C1CCC1', ['5', '15']], ['[14*]c1nnc([14*])o1', '[5*]N1CC[C@H]([15*])C1', ['14', '15']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CCNC(=S)NNC(=O)c1cc(OC)c(OC)c(OC)c1 | {
"ESOL (logS)": -5.4849058,
"LogP": 0.8412000000000002,
"Molecular Weight": 313.379,
"QED": 0.5488567618236946
} | C13H19N3O4S | ['[4*]CC', '[5*]NC(=S)NNC([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]NC(=S)NNC([6*])=O', ['4', '5']], ['[5*]NC(=S)NNC([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', ['6', '16']]] |
CCC(=O)Nc1ccc(NC(=O)[C@]23CC[C@H](C[C@@H]2Br)C3)cc1 | {
"ESOL (logS)": -7.274879200000002,
"LogP": 3.9273000000000025,
"Molecular Weight": 365.27099999999996,
"QED": 0.7947689747892119
} | C17H21BrN2O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@]12CC[C@H](C[C@@H]1Br)C2'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@]12CC[C@H](C[C@@H]1Br)C2', ['6', '15']]] |
CCC(=O)c1ccc(OCC(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -8.0396538,
"LogP": 2.6427000000000014,
"Molecular Weight": 380.4440000000001,
"QED": 0.7228608358096956
} | C22H24N2O4 | ['[6*]C(=O)CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)CC', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1cc(-c2ccccc2)ccc1C(=O)N[C@@H](Cn1ccnc1)C(=O)OC(C)C | {
"ESOL (logS)": -9.324613800000002,
"LogP": 3.6087200000000017,
"Molecular Weight": 391.4710000000001,
"QED": 0.6246646103308683
} | C23H25N3O3 | ['[16*]c1ccc([16*])c(C)c1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[9*]n1ccnc1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[... |
CCCn1c(=O)n(CC(=O)NC2CCOCC2)c2ccccc21 | {
"ESOL (logS)": -6.061977799999999,
"LogP": 1.5082,
"Molecular Weight": 317.38899999999995,
"QED": 0.9088773274449983
} | C17H23N3O3 | ['[8*]CCC', '[9*]n1c(=O)n([9*])c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[8*]CCC', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']]] |
COc1cccc(C(=O)N2CCc3cc(N)ccc32)c1OC | {
"ESOL (logS)": -5.1477274,
"LogP": 2.4889,
"Molecular Weight": 298.342,
"QED": 0.884218179838563
} | C17H18N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N1CCc2cc(N)ccc21', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc(N)ccc21', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']]] |
O=C1c2ccccc2C2(c3ccc(O)cc3)NCCN12 | {
"ESOL (logS)": -2.9420089999999997,
"LogP": 1.6522999999999997,
"Molecular Weight": 266.29999999999995,
"QED": 0.8249565023168571
} | C16H14N2O2 | ['[13*]C12NCCN1C(=O)c1ccccc12', '[16*]c1ccc(O)cc1'] | [['[13*]C12NCCN1C(=O)c1ccccc12', '[16*]c1ccc(O)cc1', ['13', '16']]] |
Cc1ccc(N2C(=O)C=CC2=O)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -3.3351596,
"LogP": 1.33262,
"Molecular Weight": 232.195,
"QED": 0.4373512966465802
} | C11H8N2O4 | ['[16*]c1ccc(C)cc1[N+](=O)[O-]', '[10*]N1C(=O)C=CC1=O'] | [['[10*]N1C(=O)C=CC1=O', '[16*]c1ccc(C)cc1[N+](=O)[O-]', ['10', '16']]] |
CCn1nc(C(=O)Nc2ccc(C)cn2)c(=O)c2ccccc21 | {
"ESOL (logS)": -5.0701498,
"LogP": 2.3721200000000007,
"Molecular Weight": 308.341,
"QED": 0.8056023626660073
} | C17H16N4O2 | ['[8*]CC', '[9*]n1nc([14*])c(=O)c2ccccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(C)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(=O)c2ccccc21', ['6', '14']], ['[8*]CC', '[9*]n1nc([14*])c(=O)c2ccccc21', ['8', '9']]] |
CCCc1cc(NCC(=O)NC(C)C)n2nccc2n1 | {
"ESOL (logS)": -6.544736199999999,
"LogP": 1.6182999999999994,
"Molecular Weight": 275.35600000000005,
"QED": 0.840068120461841
} | C14H21N5O | ['[8*]CCC', '[14*]c1cc([14*])n2nccc2n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n2nccc2n1', ['5', '14']], ['[8*]CCC', '[14*]c1cc([14*])n2nccc2n1', ['8', '14']]] |
c1ccc2c(NCCCCCCCCNc3ccnc4ccccc34)ccnc2c1 | {
"ESOL (logS)": -14.243022800000006,
"LogP": 6.647600000000005,
"Molecular Weight": 398.5540000000001,
"QED": 0.2777883297347821
} | C26H30N4 | ['[16*]c1ccnc2ccccc12', '[5*]N[5*]', '[4*]CCCCCCCC[4*]', '[5*]N[5*]', '[16*]c1ccnc2ccccc12'] | [['[4*]CCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2ccccc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccnc2ccccc12', ['5', '16']]] |
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](COC(=O)Nc3ccccc3)O[C@@H](O[C@@H]3[C@@H](OC(=O)Nc4ccccc4)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](OC(=O)Nc4ccccc4)[C@H](OC(=O)Nc4ccccc4)[C@H]3N)[C@@H]2OC(=O)Nc2ccccc2)[C@H](N)[C@@H](OC(=O)Nc2ccccc2)[C@@H]1OC(=O)Nc1ccccc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -28.587368600000012,
"LogP": 7.532800000000018,
"Molecular Weight": 1562.5330000000004,
"QED": 0.027500553753568323
} | C74H82F3N13O22 | ['[8*]CN', '[13*][C@@H]1O[C@H]([13*])[C@H](N)[C@@H]([15*])[C@@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*])[C@H](N)C[C@H](N)[C@H]1[15*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*... |
CCn1c2ccccc2c2cc(NC(=O)c3nccnc3C(=O)NCCOC)ccc21 | {
"ESOL (logS)": -9.117034800000003,
"LogP": 3.2329000000000017,
"Molecular Weight": 417.4690000000002,
"QED": 0.45004057755370275
} | C23H23N5O3 | ['[8*]CC', '[9*]n1c2ccccc2c2cc([16*])ccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccnc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c2ccccc2c2cc([16*])ccc21', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nccnc1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nccnc1[14*... |
Cl.O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1 | {
"ESOL (logS)": -9.352932800000001,
"LogP": 3.5941000000000027,
"Molecular Weight": 386.8790000000001,
"QED": 0.44844323421390203
} | C21H23ClN2O3 | ['Cl', '[5*]N1CCC=C(C(=O)O)C1', '[4*]CC[4*]', '[3*]ON=C(c1ccccc1)c1ccccc1'] | [['[3*]ON=C(c1ccccc1)c1ccccc1', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCC=C(C(=O)O)C1', ['4', '5']]] |
Cc1ccc(OCC(C)NC(=O)c2ccc(C)o2)cc1 | {
"ESOL (logS)": -6.919714600000001,
"LogP": 3.0937400000000013,
"Molecular Weight": 273.332,
"QED": 0.9103749256425464
} | C16H19NO3 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(C)o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)o1', ['6', '14']]] |
CC(OCCCNC(=O)c1coc(-c2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)n1)C1CCCCC1 | {
"ESOL (logS)": -18.240901400000006,
"LogP": 6.918600000000007,
"Molecular Weight": 559.7070000000001,
"QED": 0.1942837478404217
} | C33H41N3O5 | ['[4*]C([8*])C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1coc([14*])n1', '[7*]=C(c1ccc([16*])cc1)c1cccnc1', '[7*]=CCCCCC(=O)O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1coc([14*])n1', ['6', '14']], ['[7*]=C(c1ccc([16*])cc1)c1cccnc1', '[7*]=CCCCCC(=O)O', ['7', '7']], ['[4*]C([8*])C', '[15*]C... |
CCOc1ccc(OCCCC(=O)NCCOc2ccccc2OC)cc1 | {
"ESOL (logS)": -12.8116868,
"LogP": 3.448100000000002,
"Molecular Weight": 373.449,
"QED": 0.5774335435250789
} | C21H27NO5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '... |
CCN(CC)c1ccc2nc(N)nc(N)c2c1 | {
"ESOL (logS)": -4.065530599999999,
"LogP": 1.6403999999999996,
"Molecular Weight": 231.30299999999997,
"QED": 0.8388851842179652
} | C12H17N5 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc2nc(N)nc(N)c2c1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc2nc(N)nc(N)c2c1', ['5', '16']]] |
CCCCNc1nc(CC)nc2c1cnn2-c1ccccc1 | {
"ESOL (logS)": -7.977055,
"LogP": 3.589900000000002,
"Molecular Weight": 295.39,
"QED": 0.7060625959476516
} | C17H21N5 | ['[4*]CCCC', '[5*]N[5*]', '[9*]n1ncc2c([14*])nc([14*])nc21', '[8*]CC', '[16*]c1ccccc1'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc2c([14*])nc([14*])nc21', ['5', '14']], ['[8*]CC', '[9*]n1ncc2c([14*])nc([14*])nc21', ['8', '14']], ['[9*]n1ncc2c([14*])nc([14*])nc21', '[16*]c1ccccc1', ['9', '16']]] |
O=C(NO)c1ccc(/C=C/c2cccc(Cl)c2Cl)o1 | {
"ESOL (logS)": -6.020129,
"LogP": 3.8758000000000017,
"Molecular Weight": 298.125,
"QED": 0.6674876340318829
} | C13H9Cl2NO3 | ['[6*]C(=O)NO', '[7*]=Cc1ccc([14*])o1', '[7*]=Cc1cccc(Cl)c1Cl'] | [['[6*]C(=O)NO', '[7*]=Cc1ccc([14*])o1', ['6', '14']], ['[7*]=Cc1ccc([14*])o1', '[7*]=Cc1cccc(Cl)c1Cl', ['7', '7']]] |
CCCCC1CN2C(CCC(C)C2c2ccc(Br)cc2)C(=O)O1 | {
"ESOL (logS)": -7.9249902000000025,
"LogP": 4.706300000000005,
"Molecular Weight": 380.3260000000001,
"QED": 0.7091182151818356
} | C19H26BrNO2 | ['[8*]CCCC', '[13*]C1CN2C(CCC(C)C2[13*])C(=O)O1', '[16*]c1ccc(Br)cc1'] | [['[8*]CCCC', '[13*]C1CN2C(CCC(C)C2[13*])C(=O)O1', ['8', '13']], ['[13*]C1CN2C(CCC(C)C2[13*])C(=O)O1', '[16*]c1ccc(Br)cc1', ['13', '16']]] |
O=C1CCCCCC1Sc1nnc(-c2cccs2)o1 | {
"ESOL (logS)": -5.878246200000002,
"LogP": 3.7920000000000034,
"Molecular Weight": 294.401,
"QED": 0.8060303483135355
} | C13H14N2O2S2 | ['[15*]C1CCCCCC1=O', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[14*]c1cccs1'] | [['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[11*]S[11*]', '[15*]C1CCCCCC1=O', ['11', '15']], ['[14*]c1nnc([14*])o1', '[14*]c1cccs1', ['14', '14']]] |
C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2)cc2c1ncn2CS(C)(=O)=O | {
"ESOL (logS)": -5.015052600000001,
"LogP": 0.6976999999999995,
"Molecular Weight": 403.4680000000002,
"QED": 0.6687644195281196
} | C17H21N7O3S | ['[5*]N1CCOC[C@H]1C', '[9*]n1cnc2c([14*])nc([14*])cc21', '[16*]c1cnc(N)nc1', '[8*]CS(C)(=O)=O'] | [['[5*]N1CCOC[C@H]1C', '[9*]n1cnc2c([14*])nc([14*])cc21', ['5', '14']], ['[8*]CS(C)(=O)=O', '[9*]n1cnc2c([14*])nc([14*])cc21', ['8', '9']], ['[9*]n1cnc2c([14*])nc([14*])cc21', '[16*]c1cnc(N)nc1', ['14', '16']]] |
Cc1cccc(NC(=O)c2nn(C)c3ccccc3c2=O)c1C | {
"ESOL (logS)": -4.661251800000002,
"LogP": 2.802640000000001,
"Molecular Weight": 307.3530000000001,
"QED": 0.7915423349717181
} | C18H17N3O2 | ['[16*]c1cccc(C)c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)c2ccccc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)c2ccccc2c1=O', ['6', '14']]] |
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(c2cc(-c3ccccc3)nc(OC)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 | {
"ESOL (logS)": -14.185067,
"LogP": 2.8797000000000015,
"Molecular Weight": 737.88,
"QED": 0.2718791604860036
} | C36H47N7O8S | ['[15*]C1([15*])C[C@H]1C=C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@@H]([13*])N([5*])C1', '[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccccc1', '[3*]OC', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C[C@@H]([13*])N([5*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([14*])nc([14*])n1', ['3', '14']], ['[3*]O... |
Cc1c(NC(=O)c2noc3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(-c2ccccc2)n1C | {
"ESOL (logS)": -8.373240800000003,
"LogP": 4.7790200000000045,
"Molecular Weight": 498.46100000000007,
"QED": 0.43745854941244827
} | C25H21F3N4O4 | ['[9*]n1c(=O)c([16*])c(C)n1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc2c1CCCc1cc([16*])ccc1-2', '[3*]OC(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[14*]c1noc2c1CCCc1cc([16*])ccc1-2', ['3', '16']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc2c1CCCc1cc([16*])ccc1-2', ['6', '14']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']]] |
c1ccc(CN2CCN(Sc3ccccc3)CC2)cc1 | {
"ESOL (logS)": -6.5776986000000015,
"LogP": 3.5115000000000025,
"Molecular Weight": 284.42800000000005,
"QED": 0.7933560622665436
} | C17H20N2S | ['[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CCN(S[11*])CC1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCN(S[11*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCN(S[11*])CC1', '[16*]c1ccccc1', ['11', '16']]] |
CCOC(=O)c1nn(CCO)c2c1CN(Cc1ccc(O)cc1)CC2 | {
"ESOL (logS)": -6.656553799999999,
"LogP": 1.316,
"Molecular Weight": 345.3990000000001,
"QED": 0.7678925602453918
} | C18H23N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCc2c(c([14*])nn2[9*])C1', '[8*]CCO', '[4*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCc2c(c([14*])nn2[9*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2c(c([14*])nn2[9*])C1', ['6', '14']], ['[8*]CCO', '[5*]N1CCc2c(c([14*])nn2[9*])C1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CCCCC1OC(OC)C=C(CN2CCCCC2)C1=O | {
"ESOL (logS)": -7.3541142,
"LogP": 2.529300000000001,
"Molecular Weight": 281.3959999999999,
"QED": 0.7497317143865747
} | C16H27NO3 | ['[8*]CCCC', '[4*]CC1=CC([13*])OC([13*])C1=O', '[3*]OC', '[5*]N1CCCCC1'] | [['[3*]OC', '[4*]CC1=CC([13*])OC([13*])C1=O', ['3', '13']], ['[4*]CC1=CC([13*])OC([13*])C1=O', '[5*]N1CCCCC1', ['4', '5']], ['[8*]CCCC', '[4*]CC1=CC([13*])OC([13*])C1=O', ['8', '13']]] |
COc1ccc(C(O)c2nccn2Cc2ccccc2)cc1OC | {
"ESOL (logS)": -7.804245000000001,
"LogP": 3.0303000000000013,
"Molecular Weight": 324.38000000000005,
"QED": 0.7570823120653587
} | C19H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C([8*])O', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C([8*])O', '[9*]n1ccnc1[14*]', ['8', '14']], ['[8*]C([8*])O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cnc2c(Br)ccc(Br)c2n1 | {
"ESOL (logS)": -3.7620364,
"LogP": 3.4632200000000006,
"Molecular Weight": 301.96900000000005,
"QED": 0.7445311625043468
} | C9H6Br2N2 | ['Cc1cnc2c(Br)ccc(Br)c2n1'] | [] |
Cc1c(Cl)nc(N[C@H]2CC[C@H](N)CC2)c(=O)n1CC(=O)Nc1ccc(C(N)=O)cc1 | {
"ESOL (logS)": -7.261502,
"LogP": 1.6245199999999997,
"Molecular Weight": 432.91200000000015,
"QED": 0.5453249262156563
} | C20H25ClN6O3 | ['[9*]n1c(C)c(Cl)nc([14*])c1=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H](N)CC1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c(C)c(Cl)nc([14*])c1=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H](N)CC1', ['5', '15']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c(Cl)nc([14*])c1=O', ['... |
CCOCCc1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1 | {
"ESOL (logS)": -9.998311600000001,
"LogP": 2.2859,
"Molecular Weight": 406.4830000000001,
"QED": 0.6461527262098675
} | C19H23FN4O3S | ['[4*]CC', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]CC[8*]', '[14*]c1nnc([14*])s1... |
Cc1cc2nc(C#N)c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc2cc1C | {
"ESOL (logS)": -6.118737800000002,
"LogP": 3.3531200000000023,
"Molecular Weight": 388.43100000000015,
"QED": 0.5009491530517051
} | C21H20N6O2 | ['[14*]c1nc2cc(C)c(C)cc2nc1C#N', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1nc2cc(C)c(C)cc2nc1C#N', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']]] |
O=C(OCCNc1ncccn1)c1csc(-c2ccccc2F)n1 | {
"ESOL (logS)": -7.782203200000001,
"LogP": 3.0081000000000016,
"Molecular Weight": 344.37100000000004,
"QED": 0.5470763330222252
} | C16H13FN4O2S | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ncccn1', '[14*]c1csc([14*])n1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1F', ['14', '16']]] |
CC[C@@H](C(N)=O)N1CC(c2ccccc2OC)CC1=O | {
"ESOL (logS)": -5.792533199999999,
"LogP": 1.2749999999999995,
"Molecular Weight": 276.336,
"QED": 0.8800147818312655
} | C15H20N2O3 | ['[8*][C@@H](CC)C(N)=O', '[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*][C@@H](CC)C(N)=O', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1[16*]', ['15', '16']]] |
Cc1n[nH]c2ncc(C(=O)N(C)CCOc3cccc(Cl)c3)cc12 | {
"ESOL (logS)": -7.282326000000001,
"LogP": 3.0707200000000014,
"Molecular Weight": 344.80199999999996,
"QED": 0.7717666719163624
} | C17H17ClN4O2 | ['[16*]c1cnc2[nH]nc(C)c2c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2[nH]nc(C)c2c1', ['6', '16']]] |
N#CN1CCCC(CCc2ccccc2)C1 | {
"ESOL (logS)": -5.028470800000001,
"LogP": 2.8122800000000012,
"Molecular Weight": 214.312,
"QED": 0.7233691598202049
} | C14H18N2 | ['[15*]C1CCCN(C#N)C1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[15*]C1CCCN(C#N)C1', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc(OC)c1C1CCCC(=O)N1Cc1cccc(-c2ccccc2)n1 | {
"ESOL (logS)": -9.673810800000002,
"LogP": 5.019600000000005,
"Molecular Weight": 402.494,
"QED": 0.5809385966540356
} | C25H26N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[10*]N1C(=O)CCCC1[13*]', '[8*]C[8*]', '[14*]c1cccc([14*])n1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[8*]C[8*]', '[10*]N1C(=O)CCCC1[13*]', ['8', '10']], ['[8*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']], ['[10*]N1C(=O)CCCC1[13*]', '[16*]c1cccc([16*])c1[16*]', ['13', '16']], ['[14*]c1cccc([14*])n1', '[16*]c1c... |
CCC(Oc1ccc(C)cc1)C(=O)Nc1ncc(C)s1 | {
"ESOL (logS)": -7.250710800000001,
"LogP": 3.556040000000002,
"Molecular Weight": 290.388,
"QED": 0.9157510872497938
} | C15H18N2O2S | ['[1*]C(=O)C([4*])CC', '[3*]O[3*]', '[16*]c1ccc(C)cc1', '[5*]N[5*]', '[14*]c1ncc(C)s1'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']]] |
COc1cccc(-c2coc3c(C)c4oc(=O)c(CCC(=O)O)c(C)c4cc23)c1 | {
"ESOL (logS)": -8.631692600000003,
"LogP": 4.848840000000004,
"Molecular Weight": 392.40700000000015,
"QED": 0.4884819776844033
} | C23H20O6 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[16*]c1c(C)c2cc3c([16*])coc3c(C)c2oc1=O', '[8*]CCC(=O)O'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CCC(=O)O', '[16*]c1c(C)c2cc3c([16*])coc3c(C)c2oc1=O', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1c(C)c2cc3c([16*])coc3c(C)c2oc1=O', ['16', '16']]] |
Cc1nc(Nc2ccccn2)cc(C2CCCN2c2ncccn2)n1 | {
"ESOL (logS)": -6.2637994,
"LogP": 3.0551200000000014,
"Molecular Weight": 333.39899999999994,
"QED": 0.7856915609901748
} | C18H19N7 | ['[14*]c1cc([14*])nc(C)n1', '[5*]N[5*]', '[14*]c1ccccn1', '[5*]N1CCCC1[13*]', '[14*]c1ncccn1'] | [['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cc([14*])nc(C)n1', ['13', '14']]] |
Nc1ccccc1/N=C\c1cc(=O)oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c12 | {
"ESOL (logS)": -12.211292400000003,
"LogP": 6.283800000000005,
"Molecular Weight": 476.53200000000015,
"QED": 0.1616910770933229
} | C30H24N2O4 | ['[16*]c1cc([16*])c2c(/C=N\\c3ccccc3N)cc(=O)oc2c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c2c(/C=N\\c3ccccc3N)cc(=O)oc2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c2c(/C=N\\c3ccccc3N)cc(=O)oc2c1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8',... |
CCOC(=O)c1nn(CCO)c2c1-c1[nH]ncc1CC2 | {
"ESOL (logS)": -4.325739200000001,
"LogP": 0.5408000000000001,
"Molecular Weight": 276.2960000000001,
"QED": 0.7950178693865598
} | C13H16N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c2c1CCc1cn[nH]c1-2', '[8*]CCO'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1CCc1cn[nH]c1-2', ['6', '14']], ['[8*]CCO', '[9*]n1nc([14*])c2c1CCc1cn[nH]c1-2', ['8', '9']]] |
CC(C)c1ccc2c(c1)c1c(n2CC(=O)O)C(=S)N(Cc2ccccc2)CC1 | {
"ESOL (logS)": -8.597001800000003,
"LogP": 4.5831000000000035,
"Molecular Weight": 392.5240000000001,
"QED": 0.6456164541193098
} | C23H24N2O2S | ['[8*]C(C)C', '[5*]N1CCc2c(n([9*])c3ccc([16*])cc23)C1=S', '[8*]CC(=O)O', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCc2c(n([9*])c3ccc([16*])cc23)C1=S', ['4', '5']], ['[8*]CC(=O)O', '[5*]N1CCc2c(n([9*])c3ccc([16*])cc23)C1=S', ['8', '9']], ['[8*]C(C)C', '[5*]N1CCc2c(n([9*])c3ccc([16*])cc23)C1=S', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)C(=O)N(C)c1c(CC)nc2c(OCc3ccc(Cl)cc3)cccn12 | {
"ESOL (logS)": -8.765087400000002,
"LogP": 3.655000000000003,
"Molecular Weight": 415.877,
"QED": 0.45350993612600293
} | C21H22ClN3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([1*])=O', '[5*]N([5*])C', '[14*]c1nc2c([16*])cccn2c1[14*]', '[8*]CC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2c([16*])cccn2c1[14*]', ['3', '16']], ['[5*]N([5*])C', '[14*]c1nc2c([16*])cccn2c1[14*]', ['5', '14']], ['[8*]CC', '[1... |
CNC(=O)c1ccc(NC(=O)C2(c3ccccc3)CC2)cc1Cl | {
"ESOL (logS)": -6.697590800000001,
"LogP": 3.369900000000002,
"Molecular Weight": 328.7990000000001,
"QED": 0.9036910423278525
} | C18H17ClN2O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
CCCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C | {
"ESOL (logS)": -6.8302336000000015,
"LogP": 2.5082000000000013,
"Molecular Weight": 318.3980000000001,
"QED": 0.8614643553830723
} | C16H18N2O3S | ['[4*]CCCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C', ['5', '12']]] |
Clc1ccc(-n2cc(CNC3CCc4ncnn4C3)cn2)cc1 | {
"ESOL (logS)": -5.776337399999999,
"LogP": 2.221799999999999,
"Molecular Weight": 328.807,
"QED": 0.7974953704499967
} | C16H17ClN6 | ['[16*]c1ccc(Cl)cc1', '[9*]n1cc([16*])cn1', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1CCc2ncnn2C1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCc2ncnn2C1', ['5', '15']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
CCC(=O)N1c2ccccc2SC1c1ccccc1OCCCN(C)C1CCCCC1 | {
"ESOL (logS)": -12.164074400000006,
"LogP": 6.267500000000006,
"Molecular Weight": 438.6370000000004,
"QED": 0.45497665256172853
} | C26H34N2O2S | ['[1*]C(=O)CC', '[5*]N1c2ccccc2SC1[13*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N([5*])C', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC', '[5*]N1c2ccccc2SC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[5*]N1c2ccccc2SC1[13*]', '[16*]c1ccccc1[16*]', ['13', '16']]] |
COC1CCC(CC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)CC1 | {
"ESOL (logS)": -7.161995000000002,
"LogP": 2.9323200000000016,
"Molecular Weight": 339.45700000000016,
"QED": 0.8950527334568946
} | C17H25NO4S | ['[3*]OC', '[15*]C1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[5*]N[5*]', '[16*]c1ccc(C)c(S(C)(=O)=O)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc(-c2cc(F)ccc2F)cs1 | {
"ESOL (logS)": -7.5447624000000015,
"LogP": 2.839100000000001,
"Molecular Weight": 474.5370000000002,
"QED": 0.5234941548330215
} | C22H24F2N6O2S | ['[14*]c1nc([14*])c([16*])c(=O)[nH]1', '[5*]N1CCOCC1', '[5*]N[5*]', '[15*][C@@H]1CCCNC1', '[14*]c1csc([14*])n1', '[16*]c1cc(F)ccc1F'] | [['[5*]N1CCOCC1', '[14*]c1nc([14*])c([16*])c(=O)[nH]1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c([16*])c(=O)[nH]1', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1CCCNC1', ['5', '15']], ['[14*]c1csc([14*])n1', '[14*]c1nc([14*])c([16*])c(=O)[nH]1', ['14', '16']], ['[14*]c1csc([14*])n1', '[16*]c1cc(F)ccc1F', ['14', '16']... |
CCc1ccc([C@H]2C(C(=O)O)=C[C@@H](C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -8.906002800000003,
"LogP": 4.7287200000000045,
"Molecular Weight": 427.56600000000014,
"QED": 0.7486016536387083
} | C24H29NO4S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N1[C@H]([13*])C=C(C(=O)O)[C@@H]1[13*]', '[8*]C(C)(C)C', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[5*]N1[C@H]([13*])C=C(C(=O)O)[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[8*]C(C)(C)C', '[5*]N1[C@H]([13*])C=C(C(=O)O)[C@@H]1[13*]', ['8', '13']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1[C@H]([13*])C=C(C(=O)O)[C@@H]1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2 | {
"ESOL (logS)": -4.973834600000002,
"LogP": 2.9705000000000013,
"Molecular Weight": 351.3580000000001,
"QED": 0.7103992164327382
} | C20H17NO5 | ['[3*]OC', '[16*]c1ccc2cc3n(c(=O)c2c1[16*])CCc1cc2c(cc1-3)OCO2', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2cc3n(c(=O)c2c1[16*])CCc1cc2c(cc1-3)OCO2', ['3', '16']], ['[3*]OC', '[16*]c1ccc2cc3n(c(=O)c2c1[16*])CCc1cc2c(cc1-3)OCO2', ['3', '16']]] |
CN(C1Cc2ccccc2C1)S(=O)(=O)c1cccs1 | {
"ESOL (logS)": -5.2788406,
"LogP": 2.5360000000000005,
"Molecular Weight": 293.41299999999995,
"QED": 0.8718651022878742
} | C14H15NO2S2 | ['[5*]N([5*])C', '[15*]C1Cc2ccccc2C1', '[12*]S(=O)(=O)c1cccs1'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N([5*])C', '[15*]C1Cc2ccccc2C1', ['5', '15']]] |
COCC(=O)N1CCN(C(C(=O)NC2CC2)c2ccccc2)CC1 | {
"ESOL (logS)": -6.506826200000001,
"LogP": 0.7969000000000006,
"Molecular Weight": 331.4160000000001,
"QED": 0.8374297502574468
} | C18H25N3O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[15*]C1CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)C([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1Oc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 | {
"ESOL (logS)": -9.731165200000005,
"LogP": 5.8567000000000045,
"Molecular Weight": 552.4910000000003,
"QED": 0.20402951123303809
} | C31H20O10 | ['[3*]OC', '[14*]c1cc(=O)c2c(O)c([16*])c([16*])cc2o1', '[16*]c1ccc(O)cc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc(=O)c2c(O)cc(O)cc2o1'] | [['[3*]OC', '[14*]c1cc(=O)c2c(O)c([16*])c([16*])cc2o1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc(=O)c2c(O)c([16*])c([16*])cc2o1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1cc(=O)c2c(O)c([16*])c([16*])cc2o1', '[16*]c1ccc(O)cc1', ['14', '16']], ['[14*]c1cc(=O)c2c(O)cc(O)cc2o1', '[16*]c1ccc(... |
COC(=O)Cn1nc(C#N)cc1-c1cc(Cl)ccc1C | {
"ESOL (logS)": -5.1369344,
"LogP": 2.5566000000000004,
"Molecular Weight": 289.72200000000004,
"QED": 0.8144540132499828
} | C14H12ClN3O2 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1nc(C#N)cc1[14*]', '[16*]c1cc(Cl)ccc1C'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C#N)cc1[14*]', ['8', '9']], ['[9*]n1nc(C#N)cc1[14*]', '[16*]c1cc(Cl)ccc1C', ['14', '16']]] |
O=C(NCCc1ccc(F)cc1F)c1c[nH]nc1-c1ccccc1 | {
"ESOL (logS)": -7.401732800000001,
"LogP": 3.3274000000000017,
"Molecular Weight": 327.334,
"QED": 0.755080152123987
} | C18H15F2N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(F)cc1F', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
N#Cc1ccc(OCC(=O)NCc2ccccn2)cc1 | {
"ESOL (logS)": -5.905728,
"LogP": 1.64848,
"Molecular Weight": 267.288,
"QED": 0.8933534188539205
} | C15H13N3O2 | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CNC(=O)c1cc(NC(=O)CCn2nc(-c3ccccc3)c3ccccc3c2=O)ccc1OC | {
"ESOL (logS)": -9.502427400000002,
"LogP": 3.4605000000000015,
"Molecular Weight": 456.5020000000002,
"QED": 0.4434542044117482
} | C26H24N4O4 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1nc([14*])c2ccccc2c1=O', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1nc([14*])c2ccccc2c1=O', ['8... |
NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c1 | {
"ESOL (logS)": -9.5487714,
"LogP": 4.055600000000001,
"Molecular Weight": 533.5070000000002,
"QED": 0.3217255500795611
} | C24H19F4N5O3S | ['[8*]CN', '[16*]c1cccc([16*])c1', '[9*]n1nc([14*])cc1[14*]', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[16*]c1ccccc1S(N)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[8*]CN', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1cccc([16*])c1', ['... |
Fc1ccccc1C1=NCc2cnnn2-c2ccc(Cl)cc21 | {
"ESOL (logS)": -4.403761000000001,
"LogP": 3.410800000000002,
"Molecular Weight": 312.73500000000007,
"QED": 0.6908366810520917
} | C16H10ClFN4 | ['Fc1ccccc1C1=NCc2cnnn2-c2ccc(Cl)cc21'] | [] |
Cc1cc(C(=O)Cn2nc(-c3cccs3)oc2=O)c(C)n1C1CC1 | {
"ESOL (logS)": -7.223721800000002,
"LogP": 3.200940000000002,
"Molecular Weight": 343.4080000000002,
"QED": 0.6671424300979136
} | C17H17N3O3S | ['[9*]n1c(C)cc([16*])c1C', '[6*]C(=O)C[8*]', '[9*]n1nc([14*])oc1=O', '[14*]c1cccs1', '[15*]C1CC1'] | [['[6*]C(=O)C[8*]', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1nc([14*])oc1=O', ['8', '9']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1', ['9', '15']], ['[9*]n1nc([14*])oc1=O', '[14*]c1cccs1', ['14', '14']]] |
CCn1nc(C)cc1C(=O)NCC(=O)Nc1c(C)noc1C | {
"ESOL (logS)": -5.6514944,
"LogP": 1.1847599999999996,
"Molecular Weight": 305.338,
"QED": 0.8634220977108699
} | C14H19N5O3 | ['[8*]CC', '[9*]n1nc(C)cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)noc1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc(C)cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc(C)cc1[14*]', ['8', '9']]] |
CN1CC(CCN2CCC2)Oc2ncccc2C1=S | {
"ESOL (logS)": -4.4896275999999995,
"LogP": 1.5456999999999996,
"Molecular Weight": 277.39300000000003,
"QED": 0.7818260052337698
} | C14H19N3OS | ['[13*]C1CN(C)C(=S)c2cccnc2O1', '[4*]CC[8*]', '[5*]N1CCC1'] | [['[4*]CC[8*]', '[5*]N1CCC1', ['4', '5']], ['[4*]CC[8*]', '[13*]C1CN(C)C(=S)c2cccnc2O1', ['8', '13']]] |
CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCCC5)c1c4n23 | {
"ESOL (logS)": -5.001080800000002,
"LogP": 2.9015000000000013,
"Molecular Weight": 373.4090000000002,
"QED": 0.7483036086123885
} | C18H16FN3O3S | ['[16*]c1c(F)cc2c(=O)c([16*])c3scc4n3c2c1N(C)C4', '[6*]C(=O)O', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[16*]c1c(F)cc2c(=O)c([16*])c3scc4n3c2c1N(C)C4', ['5', '16']], ['[6*]C(=O)O', '[16*]c1c(F)cc2c(=O)c([16*])c3scc4n3c2c1N(C)C4', ['6', '16']]] |
Oc1cc(Cl)c2c(c1)C(c1ccccn1)NCC2 | {
"ESOL (logS)": -3.552179800000001,
"LogP": 2.675700000000001,
"Molecular Weight": 260.72400000000005,
"QED": 0.8286838502458655
} | C14H13ClN2O | ['Oc1cc(Cl)c2c(c1)C(c1ccccn1)NCC2'] | [] |
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