smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C=Cc1ccccc1Cl | {
"ESOL (logS)": -3.3185914000000007,
"LogP": 2.9830000000000014,
"Molecular Weight": 138.59699999999998,
"QED": 0.5598684314828484
} | C8H7Cl | ['C=Cc1ccccc1Cl'] | [] |
O=S(=O)(c1ccc(-c2nnc(C3CCC3)o2)s1)N1CCOCC1 | {
"ESOL (logS)": -5.856229200000001,
"LogP": 2.0865,
"Molecular Weight": 355.44100000000014,
"QED": 0.8346634518778258
} | C14H17N3O4S2 | ['[12*]S(=O)(=O)c1ccc([14*])s1', '[14*]c1nnc([14*])o1', '[15*]C1CCC1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([14*])s1', ['5', '12']], ['[12*]S(=O)(=O)c1ccc([14*])s1', '[14*]c1nnc([14*])o1', ['14', '14']], ['[14*]c1nnc([14*])o1', '[15*]C1CCC1', ['14', '15']]] |
COc1cc(-c2noc(-c3ccccc3F)n2)cc(OC)c1OC | {
"ESOL (logS)": -7.440108000000002,
"LogP": 3.568500000000002,
"Molecular Weight": 330.31500000000017,
"QED": 0.7123511897393142
} | C17H15FN2O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1noc([14*])n1', '[16*]c1ccccc1F', '[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']], ['[14*]c1noc([14*])n1', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1F', ['14', '16'... |
CCC(CC)c1nnc(NC(=O)[C@H]2CC(=O)N(C(C)(C)C)C2)s1 | {
"ESOL (logS)": -7.149693400000002,
"LogP": 3.0272000000000014,
"Molecular Weight": 338.4770000000001,
"QED": 0.8952226183005162
} | C16H26N4O2S | ['[8*]C(CC)CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C[C@@H]([15*])CC1=O', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1C[C@@H]([15*])CC1=O', ['6', '15']], ['[8*]C(C)(C)C', '[10*]N1C[C@@H]([15*])CC1=O', ['8', '10']], ['[8*]C(CC)CC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
O=c1cc(-c2ccc(C(F)(F)F)cc2F)oc2c1ccc1ccccc12 | {
"ESOL (logS)": -6.305191000000002,
"LogP": 5.771100000000002,
"Molecular Weight": 358.29,
"QED": 0.31931406264984097
} | C20H10F4O2 | ['[14*]c1cc(=O)c2ccc3ccccc3c2o1', '[16*]c1ccc([16*])c(F)c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[14*]c1cc(=O)c2ccc3ccccc3c2o1', '[16*]c1ccc([16*])c(F)c1', ['14', '16']]] |
CC(C)c1[nH]nc2c1C(c1cc3ccccc3n1C)CC(=O)N2 | {
"ESOL (logS)": -5.106294000000001,
"LogP": 3.4989000000000017,
"Molecular Weight": 308.38500000000005,
"QED": 0.760847585396157
} | C18H20N4O | ['[8*]C(C)C', '[14*]c1[nH]nc2c1C(c1cc3ccccc3n1C)CC(=O)N2'] | [['[8*]C(C)C', '[14*]c1[nH]nc2c1C(c1cc3ccccc3n1C)CC(=O)N2', ['8', '14']]] |
Cc1ccccc1-c1nnn(Cc2noc(-c3ccoc3)n2)n1 | {
"ESOL (logS)": -5.6575527999999995,
"LogP": 2.3398199999999996,
"Molecular Weight": 308.301,
"QED": 0.570561312531086
} | C15H12N6O2 | ['[16*]c1ccccc1C', '[9*]n1nnc([14*])n1', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccoc1'] | [['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1C', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccoc1', ['14', '16']]] |
O=C(Nc1cccc(CN2CCOCC2)n1)Nc1cccc2c1C1CCCCN1C2=O | {
"ESOL (logS)": -6.991624200000002,
"LogP": 3.2386000000000017,
"Molecular Weight": 421.5010000000002,
"QED": 0.7915451252892733
} | C23H27N5O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cccc([14*])n1', '[4*]C[8*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[16*]c1cccc2c1C1CCCCN1C2=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc2c1C1CCCCN1C2=O', ['5', '16']], ['[4*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']]] |
CN(C)S(=O)(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -7.8437564,
"LogP": 2.6958,
"Molecular Weight": 343.45200000000006,
"QED": 0.7226254365590874
} | C18H21N3O2S | ['[5*]NS(=O)(=O)N(C)C', '[4*]CC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1c[nH]c2ccccc12'] | [['[4*]CC([8*])[8*]', '[5*]NS(=O)(=O)N(C)C', ['4', '5']], ['[4*]CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC([8*])[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CCCCNc1nc(C(N)=O)cnc1C#N | {
"ESOL (logS)": -4.852620999999999,
"LogP": 0.6591800000000001,
"Molecular Weight": 219.24799999999996,
"QED": 0.7075477822947063
} | C10H13N5O | ['[4*]CCCC', '[5*]N[5*]', '[14*]c1cnc(C#N)c([14*])n1', '[6*]C(N)=O'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc(C#N)c([14*])n1', ['5', '14']], ['[6*]C(N)=O', '[14*]c1cnc(C#N)c([14*])n1', ['6', '14']]] |
CC1(C)CN(CCOC(c2ccccc2)c2ccccc2)CC[S@]1=O | {
"ESOL (logS)": -8.588982800000002,
"LogP": 3.635500000000003,
"Molecular Weight": 357.5190000000001,
"QED": 0.7905065849315425
} | C21H27NO2S | ['[5*]N1CC[S@@](=O)C(C)(C)C1', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CC[S@@](=O)C(C)(C)C1', ['4', '5']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCn1cc(C[NH+](Cc2ccccc2)CC2CCC2)cn1 | {
"ESOL (logS)": -8.0270134,
"LogP": 2.2882,
"Molecular Weight": 284.427,
"QED": 0.827821915095458
} | C18H26N3+ | ['[8*]CC', '[9*]n1cc([16*])cn1', '[4*]C[8*]', '[5*][NH+]([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[15*]C1CCC1'] | [['[4*]C[8*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1',... |
CCN(c1nc2nc(C)cc(C)n2n1)S(=O)(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -5.972452400000001,
"LogP": 2.26476,
"Molecular Weight": 345.4280000000001,
"QED": 0.7244415889008884
} | C16H19N5O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[14*]c1nc2nc(C)cc(C)n2n1', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['5', '14']]] |
Cc1cc(C(=O)Nc2ccc(-c3nccc4c3[nH]c3ccccc34)cc2)c(C)o1 | {
"ESOL (logS)": -7.777398200000003,
"LogP": 5.845240000000004,
"Molecular Weight": 381.4350000000001,
"QED": 0.41200781828015853
} | C24H19N3O2 | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nccc2c1[nH]c1ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[14*]c1nccc2c1[nH]c1ccccc12', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCc1ncc(CNC(C)Cc2ccsc2)s1 | {
"ESOL (logS)": -7.799211000000001,
"LogP": 3.487800000000002,
"Molecular Weight": 266.435,
"QED": 0.8655034779897034
} | C13H18N2S2 | ['[8*]CC', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C(C)C[8*]', '[16*]c1ccsc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C(C)C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
O=c1[nH]c2ccccc2c(=O)n1CC1(c2ccccc2)CCOCC1 | {
"ESOL (logS)": -5.351690200000001,
"LogP": 2.438200000000001,
"Molecular Weight": 336.39100000000013,
"QED": 0.7988900582782066
} | C20H20N2O3 | ['[9*]n1c(=O)[nH]c2ccccc2c1=O', '[8*]C[8*]', '[15*]C1([15*])CCOCC1', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccccc1', ['15', '16']]] |
O=C1N(Cc2cccc(C(F)(F)F)c2)c2ccccc2[C@]1(O)Cc1ccncc1 | {
"ESOL (logS)": -7.574805800000003,
"LogP": 4.077500000000004,
"Molecular Weight": 398.38400000000007,
"QED": 0.7207285150782715
} | C22H17F3N2O2 | ['[8*]CN1C(=O)[C@@](O)(C[8*])c2ccccc21', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccncc1'] | [['[8*]CN1C(=O)[C@@](O)(C[8*])c2ccccc21', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CN1C(=O)[C@@](O)(C[8*])c2ccccc21', '[16*]c1ccncc1', ['8', '16']]] |
CN(C)CCNc1nc(Oc2ccccc2)c2sccc2n1 | {
"ESOL (logS)": -7.945339800000001,
"LogP": 3.4571000000000023,
"Molecular Weight": 314.41400000000004,
"QED": 0.7549213167769488
} | C16H18N4OS | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1nc([14*])c2sccc2n1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[14*]c1nc([14*])c2sccc2n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2sccc2n1', ['5', '14']]] |
CCOC(=O)C1CCN(C(=O)CN(CC)c2ccccc2C)CC1 | {
"ESOL (logS)": -7.7296554,
"LogP": 2.6230200000000004,
"Molecular Weight": 332.4440000000001,
"QED": 0.7515715523683163
} | C19H28N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC... |
CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCN5CCNC5=O)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 | {
"ESOL (logS)": -19.695032200000004,
"LogP": 7.863500000000008,
"Molecular Weight": 881.456,
"QED": 0.06331900070362587
} | C45H49ClN8O7S | ['[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[4*]CC[8*]', '[10*]N1CCNC1=O', '[3*]O[3*]', '[16*]c1ccc2[nH]ccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2[nH]ccc2c1', ['3', '16']], ['[4*]CC1=C(c2ccc(Cl)cc2)CC(C)(C)CC1', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([N+](... |
CCOCC(=O)N1CC2CC(Cc3nnc(C)o3)OC2C1 | {
"ESOL (logS)": -5.336041400000001,
"LogP": 0.5729199999999997,
"Molecular Weight": 295.33900000000006,
"QED": 0.7902169143713826
} | C14H21N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CC2CC([13*])OC2C1', '[8*]C[8*]', '[14*]c1nnc(C)o1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC2CC([13*])OC2C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[8*]C[8*]', '[5*]N1CC2CC([13*])OC2C1', ['8', '13']], ['[8*]C[8*]', '[14*]c1nnc(C)o1', ['8', '14']]] |
N#Cc1ccccc1N1CCN(C(=O)c2ccc(F)nc2)CC1 | {
"ESOL (logS)": -4.2745698,
"LogP": 2.05478,
"Molecular Weight": 310.33200000000005,
"QED": 0.7966657696474162
} | C17H15FN4O | ['[16*]c1ccccc1C#N', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(F)nc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1C#N', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)nc1', ['6', '16']]] |
CN1C(=O)c2ccccc2Cc2c(NCc3ccccc3)ncnc21 | {
"ESOL (logS)": -5.8382092000000005,
"LogP": 3.2695000000000016,
"Molecular Weight": 330.391,
"QED": 0.8006202718689677
} | C20H18N4O | ['[14*]c1ncnc2c1Cc1ccccc1C(=O)N2C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c1Cc1ccccc1C(=O)N2C', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CNC(=O)c1ccc(Cl)cc1NCc1nc(C)no1 | {
"ESOL (logS)": -5.340398599999999,
"LogP": 2.00312,
"Molecular Weight": 280.715,
"QED": 0.8953113828397021
} | C12H13ClN4O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc(C)no1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
Oc1cc(NC[C@H]2CCC[C@@H]2NCc2cc(Br)cc(Br)c2)nc2ccccc12 | {
"ESOL (logS)": -10.627128800000001,
"LogP": 5.835800000000004,
"Molecular Weight": 505.25400000000013,
"QED": 0.3945867636603327
} | C22H23Br2N3O | ['[14*]c1cc(O)c2ccccc2n1', '[5*]N[5*]', '[4*]C[8*]', '[15*][C@H]1CCC[C@@H]1[15*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(Br)cc(Br)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(O)c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CCC[C@@H]1[15*]', ['5', '15']], ['[4*]C[8*]', '[15*][C@H]1CCC[C@@H]1[15*]', ['8', '15']], ['[4*]C[8*]', '[16*]c1cc(Br)cc(Br)c1', ['8', '16']]] |
CCCCN1CCN(C(=S)SCCCSC(=S)N2CCN(CCCC)CC2)CC1 | {
"ESOL (logS)": -12.476754400000004,
"LogP": 4.2481000000000035,
"Molecular Weight": 476.84700000000043,
"QED": 0.3384519145350708
} | C21H40N4S4 | ['[4*]CCCC', '[5*]N1CCN(C(=S)S[11*])CC1', '[4*]CCC[4*]', '[5*]N1CCN(C(=S)S[11*])CC1', '[4*]CCCC'] | [['[4*]CCCC', '[5*]N1CCN(C(=S)S[11*])CC1', ['4', '5']], ['[4*]CCCC', '[5*]N1CCN(C(=S)S[11*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN(C(=S)S[11*])CC1', ['4', '11']], ['[4*]CCC[4*]', '[5*]N1CCN(C(=S)S[11*])CC1', ['4', '11']]] |
Cc1ccc(C)n1NC(=O)[C@H]1COCCN1 | {
"ESOL (logS)": -2.4112783999999996,
"LogP": 0.16343999999999986,
"Molecular Weight": 223.27599999999998,
"QED": 0.7508515498831225
} | C11H17N3O2 | ['[6*]C(=O)Nn1c(C)ccc1C', '[13*][C@H]1COCCN1'] | [['[6*]C(=O)Nn1c(C)ccc1C', '[13*][C@H]1COCCN1', ['6', '13']]] |
O=C1NCN(c2ccccc2)C12CCN(Cc1ccccn1)CC2 | {
"ESOL (logS)": -4.9953174,
"LogP": 2.0101,
"Molecular Weight": 322.41200000000003,
"QED": 0.9390297449459374
} | C19H22N4O | ['[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1ccccc1', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', ['4', '5']], ['[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 | {
"ESOL (logS)": -6.951988400000001,
"LogP": 2.6880200000000007,
"Molecular Weight": 330.4090000000001,
"QED": 0.8848731933298944
} | C17H18N2O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCN(CC)CCCNc1nc2c(Nc3ccc(Cl)cc3)c3ccccc3nc2s1 | {
"ESOL (logS)": -12.722838200000005,
"LogP": 6.385300000000004,
"Molecular Weight": 440.01600000000013,
"QED": 0.295942334489908
} | C23H26ClN5S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1nc2c([16*])c3ccccc3nc2s1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c([16*])c3ccccc3nc2s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2c([16*])c3ccccc3nc2s1', ['5', '16']], ['[5*]N[5*]', '[1... |
COc1cc2c(cnc3c4cc(OC)c(O)cc4ccc23)cc1O | {
"ESOL (logS)": -5.351106400000003,
"LogP": 3.969600000000002,
"Molecular Weight": 321.33200000000005,
"QED": 0.5466224245266261
} | C19H15NO4 | ['[3*]OC', '[16*]c1cc2c(cnc3c4cc([16*])c(O)cc4ccc23)cc1O', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c(cnc3c4cc([16*])c(O)cc4ccc23)cc1O', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cnc3c4cc([16*])c(O)cc4ccc23)cc1O', ['3', '16']]] |
CCN1C(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O | {
"ESOL (logS)": -5.824101200000001,
"LogP": 1.9612,
"Molecular Weight": 352.3460000000001,
"QED": 0.8505341266433907
} | C19H16N2O5 | ['[8*]CC', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', ['6', '16']], ['[8*]CC', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CC(=O)N1c2ccccc2C(C)CC12CCCCC2 | {
"ESOL (logS)": -4.046985400000001,
"LogP": 4.249600000000004,
"Molecular Weight": 257.3769999999999,
"QED": 0.6801077573180838
} | C17H23NO | ['[1*]C(C)=O', '[5*]N1c2ccccc2C(C)CC12CCCCC2'] | [['[1*]C(C)=O', '[5*]N1c2ccccc2C(C)CC12CCCCC2', ['1', '5']]] |
CC(c1ccccc1Cl)N(C)S(=O)(=O)CCCCC#N | {
"ESOL (logS)": -8.888578000000003,
"LogP": 3.356480000000002,
"Molecular Weight": 314.8380000000001,
"QED": 0.7249720355265667
} | C14H19ClN2O2S | ['[4*]C([8*])C', '[16*]c1ccccc1Cl', '[5*]N([5*])C', '[12*]S(=O)(=O)CCCCC#N'] | [['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)CCCCC#N', ['5', '12']], ['[4*]C([8*])C', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC1=C(C(=O)Nc2ccccc2C)C(/C=C/c2ccccc2)C(C(=O)Nc2ccccc2C)=C(C)N1 | {
"ESOL (logS)": -10.852876800000002,
"LogP": 6.361440000000005,
"Molecular Weight": 477.6080000000002,
"QED": 0.38679177709305534
} | C31H31N3O2 | ['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1C=[7*]', '[5*]N[5*]', '[16*]c1ccccc1C', '[7*]=Cc1ccccc1', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
C[C@]12CC[C@H](O)C[C@H]1CCC1C3=CC[C@H](c4ccc(=O)oc4)[C@@]3(C)CCC12 | {
"ESOL (logS)": -5.780478400000004,
"LogP": 5.047100000000005,
"Molecular Weight": 368.51700000000017,
"QED": 0.7060241417535237
} | C24H32O3 | ['[15*][C@H]1CC=C2C3CC[C@@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C', '[16*]c1ccc(=O)oc1'] | [['[15*][C@H]1CC=C2C3CC[C@@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C', '[16*]c1ccc(=O)oc1', ['15', '16']]] |
Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1 | {
"ESOL (logS)": -19.072753000000002,
"LogP": 9.047520000000002,
"Molecular Weight": 942.0670000000001,
"QED": 0.034612078262273104
} | C53H47N7O8S | ['[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C', '[14*]c1cn(C)c(=O)c([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1c2ccc(=O)cc-2oc2cc(O)ccc12', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cn(C)c(=O)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*]... |
Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC4(CCOC4)C3)n2)cc1OC(F)F | {
"ESOL (logS)": -7.194402000000002,
"LogP": 2.3164999999999996,
"Molecular Weight": 460.4850000000003,
"QED": 0.7206577783403071
} | C22H26F2N6O3 | ['[16*]c1cnc(N)c([16*])c1', '[14*]c1cc([14*])nc([14*])n1', '[5*]N1C[C@@H]2C[C@H]1CO2', '[5*]N1CCC2(CCOC2)C1', '[3*]OC(F)F'] | [['[3*]OC(F)F', '[16*]c1cnc(N)c([16*])c1', ['3', '16']], ['[5*]N1C[C@@H]2C[C@H]1CO2', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCC2(CCOC2)C1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1cnc(N)c([16*])c1', ['14', '16']]] |
O=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 | {
"ESOL (logS)": -5.2441696,
"LogP": 4.065900000000001,
"Molecular Weight": 241.07299999999998,
"QED": 0.7416094793441436
} | C11H6Cl2O2 | ['[14*]c1ccc(C=O)o1', '[16*]c1ccc(Cl)cc1Cl'] | [['[14*]c1ccc(C=O)o1', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']]] |
CC[C@H](C)[C@@H](O)c1ccc(Br)o1 | {
"ESOL (logS)": -5.273859,
"LogP": 3.1216000000000017,
"Molecular Weight": 233.10499999999996,
"QED": 0.8694759293606132
} | C9H13BrO2 | ['[8*][C@H](O)[C@@H](C)CC', '[14*]c1ccc(Br)o1'] | [['[8*][C@H](O)[C@@H](C)CC', '[14*]c1ccc(Br)o1', ['8', '14']]] |
Cc1cc(SC2=C(O)OC(CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO | {
"ESOL (logS)": -11.332807400000004,
"LogP": 6.203220000000006,
"Molecular Weight": 483.6740000000003,
"QED": 0.4059209376879222
} | C28H37NO4S | ['[16*]c1cc([16*])c(C)cc1[16*]', '[11*]SC1=C(O)OC([13*])([13*])CC1=O', '[8*]CC[8*]', '[16*]c1ccc(N)cc1', '[8*]C(C)C', '[8*]C(C)(C)C', '[8*]CO'] | [['[8*]CC[8*]', '[11*]SC1=C(O)OC([13*])([13*])CC1=O', ['8', '13']], ['[8*]C(C)C', '[11*]SC1=C(O)OC([13*])([13*])CC1=O', ['8', '13']], ['[8*]CC[8*]', '[16*]c1ccc(N)cc1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(C)cc1[16*]', ['8', '16']], ['[8*]CO', '[16*]c1cc([16*])c(C)cc1[16*]', ['8', '16']], ['[11*]SC1=C(O)OC... |
CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N(C2CC2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1 | {
"ESOL (logS)": -10.753329200000005,
"LogP": 5.434500000000006,
"Molecular Weight": 555.7410000000003,
"QED": 0.5125277137696176
} | C30H41N3O5S | ['[4*]C(C)(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[15*]C1CC1', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]... |
Cc1ccccc1C(Oc1cc(OCc2ccncc2)ccc1C#N)C(=O)[O-].[Na+] | {
"ESOL (logS)": -6.9018046,
"LogP": -0.2852999999999999,
"Molecular Weight": 396.3780000000001,
"QED": 0.5098150541347077
} | C22H17N2NaO4 | ['[16*]c1ccccc1C', '[4*]C([8*])C(=O)[O-]', '[3*]O[3*]', '[16*]c1ccc(C#N)c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccncc1', '[Na+]'] | [['[3*]O[3*]', '[4*]C([8*])C(=O)[O-]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)c([16*])c1', ['3', '16']], ['[4*]C([8*])C(=O)[O-]', '[16*]c1ccccc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
O=C(Nc1ccc(F)cc1)c1ccc(N(CCCl)CCCl)cc1 | {
"ESOL (logS)": -9.772548000000002,
"LogP": 4.362000000000004,
"Molecular Weight": 355.24,
"QED": 0.7487155001870999
} | C17H17Cl2FN2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CCCl', '[4*]CCCl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(CC(C)NCc2c[nH]nc2C)cc1OC | {
"ESOL (logS)": -7.9655054000000005,
"LogP": 2.4561200000000003,
"Molecular Weight": 289.3790000000001,
"QED": 0.8217846586964983
} | C16H23N3O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C(C)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c[nH]nc1C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1c[nH]nc1C', ['8', '16']]] |
COC(=O)C(NC(=O)CNC(=O)c1cc(C)n(C)n1)C(C)C | {
"ESOL (logS)": -5.5326304,
"LogP": -0.22787999999999942,
"Molecular Weight": 310.35400000000004,
"QED": 0.7067910582285096
} | C14H22N4O4 | ['[3*]OC', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)n(C)n1'] | [['[1*]C(=O)C([4*])C(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)n(C)n1', ['6', '14']]] |
CCNc1nc(Cl)nc(NNC(=O)C(C)Oc2ccccc2)n1 | {
"ESOL (logS)": -7.6245166,
"LogP": 1.8674,
"Molecular Weight": 336.7830000000001,
"QED": 0.6633023570384105
} | C14H17ClN6O2 | ['[4*]CC', '[5*]N[5*]', '[4*]C(C)C(=O)NNc1nc([14*])nc(Cl)n1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C(C)C(=O)NNc1nc([14*])nc(Cl)n1', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[4*]C(C)C(=O)NNc1nc([14*])nc(Cl)n1', ['5', '14']]] |
COc1ccc2c(-c3ccncc3)c(-c3cccc(I)c3)[nH]c2c1 | {
"ESOL (logS)": -7.9761564000000025,
"LogP": 5.510100000000003,
"Molecular Weight": 426.257,
"QED": 0.43903118449433837
} | C20H15IN2O | ['[3*]OC', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', '[16*]c1ccncc1', '[16*]c1cccc(I)c1'] | [['[3*]OC', '[14*]c1[nH]c2cc([16*])ccc2c1[16*]', ['3', '16']], ['[14*]c1[nH]c2cc([16*])ccc2c1[16*]', '[16*]c1cccc(I)c1', ['14', '16']], ['[14*]c1[nH]c2cc([16*])ccc2c1[16*]', '[16*]c1ccncc1', ['16', '16']]] |
Cc1cc(C)c(C(=O)N(Cc2ccncc2)CC2CCC(=O)N2)o1 | {
"ESOL (logS)": -6.633618,
"LogP": 2.21244,
"Molecular Weight": 327.38400000000007,
"QED": 0.9134200875672719
} | C18H21N3O3 | ['[14*]c1oc(C)cc1C', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[4*]C[8*]', '[13*]C1CCC(=O)N1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc(C)cc1C', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCC(=O)N1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
OCc1c(-c2ccc(F)c(F)c2)nc2sc(C3CC3)nn12 | {
"ESOL (logS)": -5.526006000000001,
"LogP": 3.1057000000000006,
"Molecular Weight": 307.32500000000005,
"QED": 0.8086699132979719
} | C14H11F2N3OS | ['[8*]CO', '[14*]c1nn2c([14*])c([14*])nc2s1', '[16*]c1ccc(F)c(F)c1', '[15*]C1CC1'] | [['[8*]CO', '[14*]c1nn2c([14*])c([14*])nc2s1', ['8', '14']], ['[14*]c1nn2c([14*])c([14*])nc2s1', '[15*]C1CC1', ['14', '15']], ['[14*]c1nn2c([14*])c([14*])nc2s1', '[16*]c1ccc(F)c(F)c1', ['14', '16']]] |
OCc1ccc(-c2ccccc2Br)nc1 | {
"ESOL (logS)": -4.651698400000001,
"LogP": 3.003400000000002,
"Molecular Weight": 264.12199999999996,
"QED": 0.903974930072827
} | C12H10BrNO | ['[8*]CO', '[14*]c1ccc([16*])cn1', '[16*]c1ccccc1Br'] | [['[8*]CO', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[14*]c1ccc([16*])cn1', '[16*]c1ccccc1Br', ['14', '16']]] |
COc1cc(C(=O)N2CCN(C3CCC(C)CC3)CC2)cc(OC)c1OC.O=C(O)C(=O)O | {
"ESOL (logS)": -7.227327200000002,
"LogP": 2.204500000000001,
"Molecular Weight": 466.5310000000003,
"QED": 0.6281507171120598
} | C23H34N2O8 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[15*]C1CCC(C)CC1', '[3*]OC', '[3*]OC', 'O=C(O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[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']], ['[5*]N1CCN([5*])CC1', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[... |
O=C(NCC(c1cnc(C(F)(F)F)nc1)C1CCC(F)(F)CC1)c1cccc(Cl)c1Cl | {
"ESOL (logS)": -10.135155000000003,
"LogP": 6.141300000000003,
"Molecular Weight": 482.2800000000002,
"QED": 0.5212741250208507
} | C20H18Cl2F5N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])[8*]', '[14*]c1ncc([16*])cn1', '[8*]C(F)(F)F', '[15*]C1CCC(F)(F)CC1', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1Cl', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])cn1', ['8', '14']], ['[4*]CC([8*])[8*]', '[15*]C1CCC(F)(F)CC1', ['8', '15']], ['[4*]CC([8*])[8*]', '[14*]c1ncc([16*])cn1', ['8', '16']]] |
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)Nc1c(N)n(-c3ccccc3)c(=O)n(C)c1=O)O2 | {
"ESOL (logS)": -5.7711822,
"LogP": 2.47166,
"Molecular Weight": 464.5220000000002,
"QED": 0.5462595393704092
} | C25H28N4O5 | ['[13*][C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1c(N)c([16*])c(=O)n(C)c1=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c(N)c([16*])c(=O)n(C)c1=O', ['5', '16']], ['[1*]C([6*])=O', '[13*][C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1', ['6', '13']], ['[9*]n1c(N)c([16*])c(=O)n(C)c1=O', '[16*]c1ccccc1', ['9', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O | {
"ESOL (logS)": -24.992214400000005,
"LogP": 1.3547000000000113,
"Molecular Weight": 952.0569999999999,
"QED": 0.022337933198613647
} | C44H57N9O13S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)... | [['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=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*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1... |
Cn1nc2n(c1=O)CCN(CC(=O)NC(C)(C)C)C2 | {
"ESOL (logS)": -2.0820876000000013,
"LogP": -0.687899999999998,
"Molecular Weight": 267.333,
"QED": 0.7698282633696926
} | C12H21N5O2 | ['[5*]N1CCn2c(nn(C)c2=O)C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCn2c(nn(C)c2=O)C1', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']]] |
CCCc1cc(C(=O)NC(C)C(=O)N2CCCC2)[nH]n1 | {
"ESOL (logS)": -5.630634199999999,
"LogP": 1.1028999999999998,
"Molecular Weight": 278.3559999999999,
"QED": 0.8463953634712463
} | C14H22N4O2 | ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
COc1ccc(CNC2=NN=C(c3ccc(Cl)cc3)CS2)cc1 | {
"ESOL (logS)": -7.033840000000002,
"LogP": 3.945300000000003,
"Molecular Weight": 345.8550000000001,
"QED": 0.9123256817384573
} | C17H16ClN3OS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]NC1=NN=C(c2ccc(Cl)cc2)CS1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]NC1=NN=C(c2ccc(Cl)cc2)CS1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(O)C[C@H](NC(=O)c1cncc(S(=O)(=O)NC2CC2)c1)C(=O)COC(=O)c1cccc2ccccc12 | {
"ESOL (logS)": -11.567402800000004,
"LogP": 1.674700000000001,
"Molecular Weight": 525.5390000000003,
"QED": 0.3153004436004058
} | C25H23N3O8S | ['[4*]CC(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cncc([16*])c1', '[5*]N[5*]', '[15*]C1CC1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)[C@@H]([4*])CC(=O)O', ['3', '4']], ['[4*]CC(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cncc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(... |
CC(=O)c1cccc(NC(=O)C(C)NC(C)c2ccccc2)c1 | {
"ESOL (logS)": -8.1216714,
"LogP": 3.567000000000002,
"Molecular Weight": 310.397,
"QED": 0.8020054786154638
} | C19H22N2O2 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC#Cc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2 | {
"ESOL (logS)": -7.4656284000000035,
"LogP": 4.702200000000004,
"Molecular Weight": 566.652,
"QED": 0.4570648745674831
} | C34H32F2N4O2 | ['[10*]N1C(=O)C2(CCCC2)N(C)C[C@]1([13*])C', '[16*]c1cc(F)cc(F)c1', '[8*]CC#Cc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21'] | [['[8*]CC#Cc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21', '[10*]N1C(=O)C2(CCCC2)N(C)C[C@]1([13*])C', ['8', '10']], ['[10*]N1C(=O)C2(CCCC2)N(C)C[C@]1([13*])C', '[16*]c1cc(F)cc(F)c1', ['13', '16']]] |
Cn1ncc(C(=O)NCC2CCN(c3ccccc3)C2)c1-n1cccc1 | {
"ESOL (logS)": -6.864788600000002,
"LogP": 2.4671000000000003,
"Molecular Weight": 349.4380000000001,
"QED": 0.7698295463661202
} | C20H23N5O | ['[14*]c1c([16*])cnn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[16*]c1ccccc1', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])C1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']], ['[9*]n1cccc1', '[14*]c1c([16*])cnn1C', ['9', '14']]] |
Cc1cc(CNc2ccc(-n3cncn3)cc2)no1 | {
"ESOL (logS)": -5.291508800000001,
"LogP": 2.17582,
"Molecular Weight": 255.28100000000003,
"QED": 0.7734096641657561
} | C13H13N5O | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1ccc(NC(=O)NCc2ccccc2N)cc1 | {
"ESOL (logS)": -5.723617,
"LogP": 2.5991,
"Molecular Weight": 271.32,
"QED": 0.7480101613293825
} | C15H17N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1N'] | [['[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*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1N', ['8', '16']]] |
CCc1nc(CC)n2c(=O)n(Cc3c(C)noc3C)nc2c1C | {
"ESOL (logS)": -5.5390742,
"LogP": 1.9773599999999998,
"Molecular Weight": 315.37700000000007,
"QED": 0.7353648943964463
} | C16H21N5O2 | ['[8*]CC', '[9*]n1nc2c(C)c([14*])nc([14*])n2c1=O', '[8*]CC', '[8*]C[8*]', '[16*]c1c(C)noc1C'] | [['[8*]C[8*]', '[9*]n1nc2c(C)c([14*])nc([14*])n2c1=O', ['8', '9']], ['[8*]CC', '[9*]n1nc2c(C)c([14*])nc([14*])n2c1=O', ['8', '14']], ['[8*]CC', '[9*]n1nc2c(C)c([14*])nc([14*])n2c1=O', ['8', '14']], ['[8*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CC1CN(c2ccc(C#N)nc2)CC(c2ccsc2)O1 | {
"ESOL (logS)": -4.637449800000001,
"LogP": 2.981180000000001,
"Molecular Weight": 285.372,
"QED": 0.8508494922868091
} | C15H15N3OS | ['[5*]N1CC([13*])OC(C)C1', '[16*]c1ccc(C#N)nc1', '[16*]c1ccsc1'] | [['[5*]N1CC([13*])OC(C)C1', '[16*]c1ccc(C#N)nc1', ['5', '16']], ['[5*]N1CC([13*])OC(C)C1', '[16*]c1ccsc1', ['13', '16']]] |
O=C1CC[C@H](C(=O)N2CCCSC[C@H]2C[NH+]2CCCCC2)N1 | {
"ESOL (logS)": -3.5449902000000018,
"LogP": -0.33209999999999756,
"Molecular Weight": 326.4860000000001,
"QED": 0.746603314845047
} | C16H28N3O2S+ | ['[13*][C@H]1CCC(=O)N1', '[1*]C([6*])=O', '[5*]N1CCCSC[C@H]1[13*]', '[4*]C[8*]', '[5*][NH+]1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCSC[C@H]1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*][NH+]1CCCCC1', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1CCC(=O)N1', ['6', '13']], ['[4*]C[8*]', '[5*]N1CCCSC[C@H]1[13*]', ['8', '13']]] |
Cn1ccc(C(=O)NC2CCCc3cc(OC(F)F)ccc32)cc1=O | {
"ESOL (logS)": -6.390046800000001,
"LogP": 2.794100000000001,
"Molecular Weight": 348.34900000000005,
"QED": 0.9242616558235481
} | C18H18F2N2O3 | ['[16*]c1ccn(C)c(=O)c1', '[1*]C([6*])=O', '[5*]NC1CCCc2cc([16*])ccc21', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]NC1CCCc2cc([16*])ccc21', ['1', '5']], ['[3*]OC(F)F', '[5*]NC1CCCc2cc([16*])ccc21', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1', ['6', '16']]] |
O=C(c1ccc(OCC(F)F)nc1)N1CCC2(CCCCC2)C1 | {
"ESOL (logS)": -6.831897200000002,
"LogP": 3.5219000000000023,
"Molecular Weight": 324.37100000000015,
"QED": 0.8508377718711068
} | C17H22F2N2O2 | ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CC(F)F', '[5*]N1CCC2(CCCCC2)C1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCCCC2)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
CCCCS(=O)(=O)NCCn1c(=O)c(C)nc2ccccc21 | {
"ESOL (logS)": -7.526576199999999,
"LogP": 1.4244199999999996,
"Molecular Weight": 323.418,
"QED": 0.8354660530907683
} | C15H21N3O3S | ['[12*]S(=O)(=O)CCCC', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1c(=O)c(C)nc2ccccc21'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[4*]CC[8*]', '[9*]n1c(=O)c(C)nc2ccccc21', ['8', '9']]] |
CS(=O)(=O)Nc1cccc(-c2cncnc2Nc2ccc(F)cc2)c1 | {
"ESOL (logS)": -7.440681600000001,
"LogP": 3.397800000000001,
"Molecular Weight": 358.3980000000001,
"QED": 0.7302363574648567
} | C17H15FN4O2S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1ncncc1[16*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncncc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[16*]c1cccc([16*])c1', '[14*]c1ncncc1[16*]', ['16', '16']]] |
CNC(=O)c1ccc(-c2cnc3cnc(C(=O)N(C)c4ccc(C#N)cc4)cn23)cc1 | {
"ESOL (logS)": -6.712342800000001,
"LogP": 2.904180000000001,
"Molecular Weight": 410.43700000000007,
"QED": 0.5571630718082232
} | C23H18N6O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1cn2c([14*])cnc2cn1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cn2c([14*])cnc2cn1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cn2c([14*])cnc2cn1', '[16*]c1ccc([16*])cc1', ['14', ... |
Cc1ccc(C(=O)CCC(=O)NCc2ccccc2-n2ccnc2)cc1 | {
"ESOL (logS)": -9.0238042,
"LogP": 3.460020000000002,
"Molecular Weight": 347.41800000000006,
"QED": 0.6658248248692729
} | C21H21N3O2 | ['[16*]c1ccc(C)cc1', '[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[9*]n1ccnc1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
O=C(NCc1nnc2n1CCN(Cc1cc(F)cc(F)c1)CC2)c1cccc(F)c1 | {
"ESOL (logS)": -7.410328800000002,
"LogP": 2.683700000000001,
"Molecular Weight": 415.41900000000015,
"QED": 0.6961806032681358
} | C21H20F3N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCc2nnc([14*])n2CC1', '[4*]C[8*]', '[16*]c1cc(F)cc(F)c1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCc2nnc([14*])n2CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCc2nnc([14*])n2CC1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']]] |
CN1CCCc2cc3sc(NCCN4CCOCC4)nc3cc21 | {
"ESOL (logS)": -5.925696600000001,
"LogP": 2.4228000000000005,
"Molecular Weight": 332.47300000000007,
"QED": 0.9311022731308051
} | C17H24N4OS | ['[14*]c1nc2cc3c(cc2s1)CCCN3C', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc3c(cc2s1)CCCN3C', ['5', '14']]] |
CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OCOP(=O)(O)O | {
"ESOL (logS)": -6.5488942,
"LogP": 1.1941999999999997,
"Molecular Weight": 470.4110000000001,
"QED": 0.26062214260956074
} | C21H27O10P | ['[8*]C(C)C', '[15*][C@@H]1[C@@]2([15*])O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2', '[3*]OCOP(=O)(O)O'] | [['[3*]OCOP(=O)(O)O', '[15*][C@@H]1[C@@]2([15*])O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2', ['3', '15']], ['[8*]C(C)C', '[15*][C@@H]1[C@@]2([15*])O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2', ['8', '13']]] |
N#Cc1cn(C2C=CCCC2)c2ccc(Br)cc2c1=O | {
"ESOL (logS)": -4.890655800000001,
"LogP": 3.9168800000000026,
"Molecular Weight": 329.197,
"QED": 0.7446525412733467
} | C16H13BrN2O | ['[9*]n1cc(C#N)c(=O)c2cc(Br)ccc21', '[15*]C1C=CCCC1'] | [['[9*]n1cc(C#N)c(=O)c2cc(Br)ccc21', '[15*]C1C=CCCC1', ['9', '15']]] |
CCc1noc(C)c1C(=O)OCc1nc2c(C)cccc2c(=O)[nH]1 | {
"ESOL (logS)": -5.909332200000001,
"LogP": 2.4473399999999996,
"Molecular Weight": 327.34000000000003,
"QED": 0.7391180191874583
} | C17H17N3O4 | ['[8*]CC', '[14*]c1noc(C)c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2c(C)cccc2c(=O)[nH]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1noc(C)c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2c(C)cccc2c(=O)[nH]1', ['8', '14']]] |
Cc1nc2ccc(C(=O)N(C)Cc3ccsc3)cc2nc1C | {
"ESOL (logS)": -5.982356200000001,
"LogP": 3.5803400000000023,
"Molecular Weight": 311.41,
"QED": 0.7424872136776018
} | C17H17N3OS | ['[16*]c1ccc2nc(C)c(C)nc2c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nc(C)c(C)nc2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
N[C@H](CS)CCCS(=O)(=O)[O-].[Na+] | {
"ESOL (logS)": -2.2908568000000016,
"LogP": -3.4270999999999976,
"Molecular Weight": 221.279,
"QED": 0.28751928520285647
} | C5H12NNaO3S2 | ['N[C@H](CS)CCCS(=O)(=O)[O-]', '[Na+]'] | [] |
Cc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3ccccc3n2)o1 | {
"ESOL (logS)": -7.2147732000000016,
"LogP": 2.8652200000000017,
"Molecular Weight": 365.43300000000005,
"QED": 0.753023961936236
} | C21H23N3O3 | ['[14*]c1ccc(C)o1', '[14*]c1cc([16*])c2ccccc2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1ccc(C)o1', '[14*]c1cc([16*])c2ccccc2n1', ['14', '14']]] |
CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccccc1 | {
"ESOL (logS)": -13.170424000000004,
"LogP": 4.297400000000003,
"Molecular Weight": 475.0100000000002,
"QED": 0.40424814656430935
} | C24H27ClN2O4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc([16*])c([1... |
COc1ccc(N2CCN(C(=O)CN(C)c3nc4c(F)cccc4s3)CC2)cc1 | {
"ESOL (logS)": -7.748207200000002,
"LogP": 3.229000000000002,
"Molecular Weight": 414.50600000000014,
"QED": 0.6416556448698216
} | C21H23FN4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[14*]c1nc2c(F)cccc2s1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc2c(F)cccc2s1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
Cc1cccc(CC(=O)Nc2ccc(Cl)cn2)c1 | {
"ESOL (logS)": -5.509999400000002,
"LogP": 3.2246200000000016,
"Molecular Weight": 260.724,
"QED": 0.9206778468684544
} | C14H13ClN2O | ['[16*]c1cccc(C)c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ccc(Cl)cn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Cl)cn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
C[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2nnc(N)s2)c(F)c1 | {
"ESOL (logS)": -7.571650999999999,
"LogP": 2.2524999999999995,
"Molecular Weight": 408.48000000000013,
"QED": 0.575716749788778
} | C17H17FN4O3S2 | ['[4*][C@H](C)CO', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', '[16*]c1ccc([16*])c(F)c1', '[14*]c1nnc(N)s1'] | [['[4*][C@H](C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[14*]c1nnc(N)s1', '[16*]c1ccc([16*])c(F)c1', ['14', '16']], ['[12*]S(=O)(=O)c1ccccc1[16*]', '[16*]c1ccc([16*])c(F)c1', ['16', '16']]] |
CC1CCCC(CNC(=O)c2cccc(OCC(N)=O)c2)C1 | {
"ESOL (logS)": -7.164502,
"LogP": 2.1068,
"Molecular Weight": 304.39000000000004,
"QED": 0.8442112335902848
} | C17H24N2O3 | ['[15*]C1CCCC(C)C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCCC(C)C1', ['8', '15']]] |
Cc1cc2nc(NC(=N)NC=C3C(=O)NC(=S)NC3=O)nc(C)c2cc1C | {
"ESOL (logS)": -3.542171300000001,
"LogP": 0.9061299999999998,
"Molecular Weight": 383.4370000000002,
"QED": 0.1711495597543712
} | C17H17N7O2S | ['[14*]c1nc(C)c2cc(C)c(C)cc2n1', '[5*]NC(=N)NC=C1C(=O)NC(=S)NC1=O'] | [['[5*]NC(=N)NC=C1C(=O)NC(=S)NC1=O', '[14*]c1nc(C)c2cc(C)c(C)cc2n1', ['5', '14']]] |
Cc1occc1-c1nnc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)n1C | {
"ESOL (logS)": -8.2855772,
"LogP": 1.8494199999999994,
"Molecular Weight": 466.5230000000002,
"QED": 0.32248336801095995
} | C22H22N6O4S | ['[16*]c1ccoc1C', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[4*]CC([6*])=O', '[9*]n1c(N)c([16*])c(=O)n(C)c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[9*]n1c(N)c([16*])c(=O)n(C)c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(N)c([16*])c(=O)n(C)c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccoc1C',... |
Cc1ccc2[nH]cc(CCNC(=O)/C=C\C(=O)Nc3ccc4c(c3)C(=O)c3cccc5ccnc-4c35)c2c1 | {
"ESOL (logS)": -10.127857200000003,
"LogP": 5.089520000000004,
"Molecular Weight": 500.5580000000003,
"QED": 0.27722024490240343
} | C31H24N4O3 | ['[16*]c1c[nH]c2ccc(C)cc12', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)c1cccc3ccnc-2c13'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)c1cccc3ccnc-2c13', ['5', '16']], ['[1*]C(=O)C=[7*]', '[1*]C(=O)C=[7*]', ['7', '7']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccc(C)cc12', ['8', '16']]] |
N#Cc1cccn2nc(Cc3ccccc3F)nc12 | {
"ESOL (logS)": -4.088416800000001,
"LogP": 2.3308800000000005,
"Molecular Weight": 252.25199999999998,
"QED": 0.7029827332197688
} | C14H9FN4 | ['[14*]c1nc2c(C#N)cccn2n1', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[8*]C[8*]', '[14*]c1nc2c(C#N)cccn2n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4ccc[se]4)C[C@@H]3C(=O)O)c2c1 | {
"ESOL (logS)": -12.495292400000004,
"LogP": 3.929000000000002,
"Molecular Weight": 533.5520000000001,
"QED": 0.30197008487138266
} | C25H30N2O4SSe | ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', '[8*]CC[C@H]([8*])O', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', '[4*]CC[4*]', '[11*]Sc1ccc[se]1', '[6*]C(=O)O'] | [['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', ['4', '5']], ['[4*]CC[4*]', '[11*]Sc1ccc[se]1', ['4', '11']], ['[6*]C(=O)O', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', ['6', '15']], ['[8*]CC[C@H]([8*])O', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', ['8', '15']], [... |
CCN(C[C@@H](O)c1ccc(C)cc1)C(=O)c1cc(OC)ccn1 | {
"ESOL (logS)": -7.5336086,
"LogP": 2.5943200000000006,
"Molecular Weight": 314.385,
"QED": 0.8900048760966974
} | C18H22N2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[C@H]([8*])O', '[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[C@H]([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '14']], ['[4*]C[C@H]([8*])O', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCN1C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc21 | {
"ESOL (logS)": -6.0073004,
"LogP": 2.3964000000000008,
"Molecular Weight": 316.382,
"QED": 0.9416297963075111
} | C16H16N2O3S | ['[16*]c1ccc2c(c1)CC(=O)N2CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CC(=O)N2CC', ['5', '16']]] |
CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cc(-c3ccsc3)cs2)c1 | {
"ESOL (logS)": -15.936608800000005,
"LogP": 6.603700000000008,
"Molecular Weight": 556.8190000000002,
"QED": 0.235839355705518
} | C29H36N2O3S3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC=[7*]', '[7*]=CC#CC(C)(C)C', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cc([16*])cs1', '[16*]c1ccsc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=[7*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc([16*])cs... |
Cc1ccc(F)cc1NC(=O)OCC(F)(F)F | {
"ESOL (logS)": -4.723609400000001,
"LogP": 3.2449200000000014,
"Molecular Weight": 251.17899999999995,
"QED": 0.8191829248196868
} | C10H9F4NO2 | ['[16*]c1cc(F)ccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1C', ['5', '16']]] |
Cc1ccn2c(=O)nc(SCC(=O)N3CCN(c4ccccc4)CC3)nc2c1 | {
"ESOL (logS)": -5.948482200000001,
"LogP": 1.83882,
"Molecular Weight": 395.4880000000001,
"QED": 0.6280526705716938
} | C20H21N5O2S | ['[14*]c1nc(=O)n2ccc(C)cc2n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(=O)n2ccc(C)cc2n1', ['11', '14']]] |
O=c1[nH]c(OCCCOc2ccccc2)nc2ncccc12 | {
"ESOL (logS)": -7.0919268,
"LogP": 2.1660000000000004,
"Molecular Weight": 297.3140000000001,
"QED": 0.7055114419250093
} | C16H15N3O3 | ['[14*]c1nc2ncccc2c(=O)[nH]1', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ncccc2c(=O)[nH]1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
CN(C)c1ccc(C(=O)NCc2ccnc(-n3ccnc3)c2)cc1 | {
"ESOL (logS)": -6.562459800000001,
"LogP": 2.2633,
"Molecular Weight": 321.384,
"QED": 0.7828354570347598
} | C18H19N5O | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[9*]n1ccnc1', '[14*]c1cc([16*])ccn1', ['9', '14']]] |
CCc1nn(C(C)C(=O)N2CCc3ccccc3C2)c(=O)c2cc3occc3n12 | {
"ESOL (logS)": -5.9435616000000016,
"LogP": 2.9505000000000017,
"Molecular Weight": 390.4430000000001,
"QED": 0.5391586770398032
} | C22H22N4O3 | ['[8*]CC', '[9*]n1nc([14*])n2c(cc3occc32)c1=O', '[1*]C(=O)C([8*])C', '[5*]N1CCc2ccccc2C1'] | [['[1*]C(=O)C([8*])C', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1nc([14*])n2c(cc3occc32)c1=O', ['8', '9']], ['[8*]CC', '[9*]n1nc([14*])n2c(cc3occc32)c1=O', ['8', '14']]] |
O=C(c1cc2cn(C3CC3)cc2s1)N1CCc2ccccc2C1 | {
"ESOL (logS)": -5.789890600000001,
"LogP": 4.236200000000003,
"Molecular Weight": 322.43300000000005,
"QED": 0.6927153705262803
} | C19H18N2OS | ['[1*]C([6*])=O', '[9*]n1cc2cc([14*])sc2c1', '[15*]C1CC1', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc2cc([14*])sc2c1', ['6', '14']], ['[9*]n1cc2cc([14*])sc2c1', '[15*]C1CC1', ['9', '15']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.