smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOc1ccccc1CNC(=O)c1cc2c(=O)n(Cc3ccccc3)ccc2nc1C | {
"ESOL (logS)": -9.846134400000002,
"LogP": 4.081920000000003,
"Molecular Weight": 427.50400000000013,
"QED": 0.4823333197517208
} | C26H25N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ccc2nc(C)c([16*])cc2c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ccc2nc(C)c([16*])cc2c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccc2nc(C)c([16*])cc2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c... |
CC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CCCNC(=N)N)C(=O)O | {
"ESOL (logS)": -6.513517500000002,
"LogP": 0.708070000000002,
"Molecular Weight": 373.4570000000001,
"QED": 0.330823623556662
} | C19H27N5O3 | ['[10*]N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C', '[4*]CCC[C@H]([8*])C(=O)O', '[5*]NC(=N)N'] | [['[4*]CCC[C@H]([8*])C(=O)O', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[C@H]([8*])C(=O)O', '[10*]N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C', ['8', '10']]] |
Cc1ccccc1N(C)C(=O)c1ccc([S+]([O-])c2nccs2)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -8.029010400000002,
"LogP": 3.8030200000000036,
"Molecular Weight": 401.4690000000001,
"QED": 0.3677118163576028
} | C18H15N3O4S2 | ['[16*]c1ccccc1C', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([S+]([O-])c2nccs2)c([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([S+]([O-])c2nccs2)c([N+](=O)[O-])c1', ['6', '16']]] |
Cc1cc(C)c(CSc2nc(-c3ccc([N+](=O)[O-])cc3)c[nH]2)c(C)c1 | {
"ESOL (logS)": -8.678921200000001,
"LogP": 5.202460000000004,
"Molecular Weight": 353.44700000000006,
"QED": 0.38850037863582626
} | C19H19N3O2S | ['[16*]c1c(C)cc(C)cc1C', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1c[nH]c([14*])n1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1c(C)cc(C)cc1C', ['8', '16']], ['[11*]S[11*]', '[14*]c1c[nH]c([14*])n1', ['11', '14']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']]] |
Cc1ccc(NC(=O)CCc2csc(NC(=O)c3ccccc3)n2)cc1Cl | {
"ESOL (logS)": -9.468366200000002,
"LogP": 4.9285200000000025,
"Molecular Weight": 399.90300000000013,
"QED": 0.616986851108958
} | C20H18ClN3O2S | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
O=S(=O)(c1ccccc1-c1cccc2ccccc12)N1CCC(CCc2ccc(F)cc2F)CC1 | {
"ESOL (logS)": -11.491593600000005,
"LogP": 6.818500000000005,
"Molecular Weight": 491.60300000000035,
"QED": 0.2968406695492853
} | C29H27F2NO2S | ['[12*]S(=O)(=O)c1ccccc1[16*]', '[16*]c1cccc2ccccc12', '[5*]N1CCC([15*])CC1', '[8*]CC[8*]', '[16*]c1ccc(F)cc1F'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[8*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']], ['[12*]S(=O)(=O)c1ccccc1[16*]', '[16*]c1cccc2ccccc12', ['16', '16']]] |
COc1cccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccccc4)CC3)C2=O)c1 | {
"ESOL (logS)": -7.550769800000002,
"LogP": 2.8366000000000007,
"Molecular Weight": 411.8890000000002,
"QED": 0.7080360747463839
} | C22H22ClN3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCN(C2=C(Cl)C(=O)N([10*])C2=O)CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN(C2=C(Cl)C(=O)N([10*])C2=O)CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCN(C2=C(Cl)C(=O)N([10*])C2=O)CC1', '[16*]c1cccc([16*])c1', ['10', '16']]] |
O=C(O)C1(Oc2cccc(F)c2)CCN(C2CCOCC2)CC1 | {
"ESOL (logS)": -5.925557800000001,
"LogP": 2.3027000000000006,
"Molecular Weight": 323.3640000000001,
"QED": 0.921234652789699
} | C17H22FNO4 | ['[6*]C(=O)O', '[5*]N1CCC([15*])([15*])CC1', '[3*]O[3*]', '[16*]c1cccc(F)c1', '[15*]C1CCOCC1'] | [['[3*]O[3*]', '[5*]N1CCC([15*])([15*])CC1', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[5*]N1CCC([15*])([15*])CC1', '[15*]C1CCOCC1', ['5', '15']], ['[6*]C(=O)O', '[5*]N1CCC([15*])([15*])CC1', ['6', '15']]] |
Cc1cc(NC(=O)CCl)sc1-c1nnc2n1Nc1nc3ccccc3nc1S2 | {
"ESOL (logS)": -6.377943200000001,
"LogP": 3.7753200000000016,
"Molecular Weight": 429.9180000000001,
"QED": 0.421002488177299
} | C17H12ClN7OS2 | ['[14*]c1cc(C)c([14*])s1', '[5*]N[5*]', '[1*]C(=O)CCl', '[14*]c1nnc2n1Nc1nc3ccccc3nc1S2'] | [['[1*]C(=O)CCl', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c([14*])s1', ['5', '14']], ['[14*]c1cc(C)c([14*])s1', '[14*]c1nnc2n1Nc1nc3ccccc3nc1S2', ['14', '14']]] |
[N-]=[N+]=N[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O | {
"ESOL (logS)": -8.430982000000002,
"LogP": -0.29960000000000014,
"Molecular Weight": 544.1500000000003,
"QED": 0.10060358413194903
} | C9H13F2N6O13P3 | ['[13*][C@@H]1O[C@@]([13*])(N=[N+]=[N-])[C@@H](O)C1(F)F', '[4*]C[8*]', '[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O', '[9*]n1ccc(N)nc1=O'] | [['[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@@]([13*])(N=[N+]=[N-])[C@@H](O)C1(F)F', ['8', '13']], ['[9*]n1ccc(N)nc1=O', '[13*][C@@H]1O[C@@]([13*])(N=[N+]=[N-])[C@@H](O)C1(F)F', ['9', '13']]] |
N#CC(Cc1ccc2c(c1)OCCO2)N1CCCCC1 | {
"ESOL (logS)": -4.982937,
"LogP": 2.37838,
"Molecular Weight": 272.34799999999996,
"QED": 0.8472068304682421
} | C16H20N2O2 | ['[4*]C(C#N)C[8*]', '[16*]c1ccc2c(c1)OCCO2', '[5*]N1CCCCC1'] | [['[4*]C(C#N)C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C(C#N)C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
Cc1c(C(C)n2ccnc2)c2ccccc2n1Cc1ccc(F)cc1 | {
"ESOL (logS)": -7.783181600000002,
"LogP": 4.9429200000000035,
"Molecular Weight": 333.41,
"QED": 0.5183751867903048
} | C21H20FN3 | ['[9*]n1c(C)c([16*])c2ccccc21', '[8*]C([8*])C', '[9*]n1ccnc1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[8*]C([8*])C', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c2ccccc21', ['8', '9']], ['[8*]C([8*])C', '[9*]n1c(C)c([16*])c2ccccc21', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCCCCCOC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12 | {
"ESOL (logS)": -14.374053600000002,
"LogP": 2.729800000000002,
"Molecular Weight": 491.6580000000002,
"QED": 0.1596882412125476
} | C24H37N5O4S | ['[4*]CCCCCC', '[3*]O[3*]', '[1*]C(=O)C([4*])CCCN=C(N)N', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', '[5*]N(C)C'] | [['[1*]C(=O)C([4*])CCCN=C(N)N', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']], ['[1*]C(=O)C([4*])CCCN=C(N)N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', ['5', '12']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', ['5', '16']]] |
C=Cc1c(OC)cc(/C=C/c2ccc(C(=O)OCc3ccccc3)cc2)cc1OC | {
"ESOL (logS)": -11.679684800000004,
"LogP": 5.874200000000005,
"Molecular Weight": 400.47400000000005,
"QED": 0.35013701582910634
} | C26H24O4 | ['[7*]=Cc1cc([16*])c(C=C)c([16*])c1', '[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1cc([16*])c(C=C)c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c(C=C)c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[7*]=Cc1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1cc([16*])c(C=C)c([16*])c1', '[7*]=Cc1ccc([16... |
CC(=O)N1C[C@@H](C)CN(CCOc2ccc(C#N)cc2)c2ccccc21 | {
"ESOL (logS)": -6.873647200000001,
"LogP": 3.4462800000000016,
"Molecular Weight": 349.434,
"QED": 0.8482965879429554
} | C21H23N3O2 | ['[1*]C(C)=O', '[5*]N1CC(C)CN([5*])c2ccccc21', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(C)=O', '[5*]N1CC(C)CN([5*])c2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CC(C)CN([5*])c2ccccc21', ['4', '5']]] |
CCCOc1ccc(OCCN2CCN(C(C)=O)CC2)cc1 | {
"ESOL (logS)": -7.9272462,
"LogP": 2.0183,
"Molecular Weight": 306.406,
"QED": 0.7727385682423102
} | C17H26N2O3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['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']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
C[C@@H]1CCCN(C(=O)NCCSCC(C)(C)O)[C@@H]1C | {
"ESOL (logS)": -6.4603484,
"LogP": 2.3205,
"Molecular Weight": 288.457,
"QED": 0.7634356087755423
} | C14H28N2O2S | ['[5*]N1CCC[C@@H](C)[C@H]1C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[4*]CC(C)(C)O'] | [['[1*]C([1*])=O', '[5*]N1CCC[C@@H](C)[C@H]1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC(C)(C)O', '[11*]S[11*]', ['4', '11']]] |
Cc1n[nH]c(SCC(=O)NCC(C)(C)N2CC(C)OC(C)C2)n1 | {
"ESOL (logS)": -6.630990799999999,
"LogP": 1.2092199999999995,
"Molecular Weight": 341.4810000000001,
"QED": 0.7569269063995206
} | C15H27N5O2S | ['[14*]c1nc(C)n[nH]1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC([4*])(C)C', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(C)n[nH]1', ['11', '14']]] |
Cc1ccc(C2=N[C@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCCC(F)(F)F)C(N)=O)C(=O)Nc3c(Cl)cccc32)cc1C | {
"ESOL (logS)": -14.384144400000004,
"LogP": 5.981440000000004,
"Molecular Weight": 619.0060000000002,
"QED": 0.28468736121066124
} | C28H29ClF6N4O3 | ['[13*][C@H]1N=C(c2ccc(C)c(C)c2)c2cccc(Cl)c2NC1=O', '[5*]N[5*]', '[1*]C(=O)[C@H](CCC(F)(F)F)[C@H](CCCC(F)(F)F)C(N)=O'] | [['[1*]C(=O)[C@H](CCC(F)(F)F)[C@H](CCCC(F)(F)F)C(N)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@H]1N=C(c2ccc(C)c(C)c2)c2cccc(Cl)c2NC1=O', ['5', '13']]] |
CCc1c(C(=O)Nc2cc(Cl)ccc2Cl)cnn1-c1ccc(F)cc1 | {
"ESOL (logS)": -8.114777800000002,
"LogP": 5.132900000000003,
"Molecular Weight": 378.23400000000004,
"QED": 0.6840436644139363
} | C18H14Cl2FN3O | ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', ['8', '14']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']]] |
C=C1C[C@@H]2O[C@@H]([C@H]3[C@H](C(C)C)C[C@@H](OC(C)=O)[C@](C)(OC(C)=O)[C@@H]23)[C@@](C)(OC(C)=O)CC[C@H]1O | {
"ESOL (logS)": -7.288899600000003,
"LogP": 3.3384000000000023,
"Molecular Weight": 480.5980000000003,
"QED": 0.37080076549995666
} | C26H40O8 | ['[15*][C@@H]1C[C@@H]([15*])[C@@]([15*])(C)[C@@H]2[C@H]1[C@@H]1O[C@H]2CC(=C)[C@H](O)CC[C@@]1([15*])C', '[8*]C(C)C', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@H]([15*])[C@@]([15*])(C)[C@@H]2[C@H]1[C@@H]1O[C@H]2CC(=C)[C@H](O)CC[C@@]1([15*])C', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1C[C@@H]([15*])[C@@]([15*])(C)[C@@H]2[C@H... |
COC(=O)c1cc2ccccc2cc1OP(=O)(O)O | {
"ESOL (logS)": -4.7352426,
"LogP": 2.097900000000001,
"Molecular Weight": 282.188,
"QED": 0.6611157894953853
} | C12H11O6P | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cc2ccccc2cc1[16*]', '[3*]OP(=O)(O)O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OP(=O)(O)O', '[16*]c1cc2ccccc2cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2cc1[16*]', ['6', '16']]] |
CC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@H]2Cc2ccccc2)cc1 | {
"ESOL (logS)": -7.747203000000002,
"LogP": 3.7862000000000027,
"Molecular Weight": 336.43499999999995,
"QED": 0.872677573704562
} | C21H24N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@@H]1CCC[C@@H]1[15*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[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*]', '[15*][C@@H]1CCC[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[15*][C@@H]1CCC[C@@H]1[15*]', ['8', '15']], ['[8*]C[... |
Cc1onc(-c2ccccc2)c1-c1nnc(C[NH+]2CC[C@H](C)C[C@@H]2C)o1 | {
"ESOL (logS)": -6.4244568000000015,
"LogP": 2.9033200000000017,
"Molecular Weight": 353.44600000000014,
"QED": 0.7809385035886962
} | C20H25N4O2+ | ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*][NH+]1CC[C@H](C)C[C@@H]1C'] | [['[4*]C[8*]', '[5*][NH+]1CC[C@H](C)C[C@@H]1C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1noc(C)c1[16*]', ['14', '16']]] |
Cc1cc(=O)oc2cc(OC(=O)CNc3nccs3)ccc12 | {
"ESOL (logS)": -5.8558102000000005,
"LogP": 2.5754200000000003,
"Molecular Weight": 316.338,
"QED": 0.4524699917348947
} | C15H12N2O4S | ['[16*]c1ccc2c(C)cc(=O)oc2c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']]] |
CCC(CC#N)NC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | {
"ESOL (logS)": -6.5299716000000005,
"LogP": 3.390860000000001,
"Molecular Weight": 310.279,
"QED": 0.8929754626519072
} | C14H13F3N4O | ['[4*]C(CC)CC#N', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)CC#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(C#N)c([16*])c1', ['8', '16']]] |
COc1ccc(Nc2nc(-c3ccc4[nH]ncc4c3)cn3ccnc23)cc1OC | {
"ESOL (logS)": -7.882815000000002,
"LogP": 4.033400000000001,
"Molecular Weight": 386.41500000000013,
"QED": 0.47396649587714534
} | C21H18N6O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1cn2ccnc2c([14*])n1', '[16*]c1ccc2[nH]ncc2c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cn2ccnc2c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[14*]c1cn2ccnc2c([14*])n1', '[16*]c1ccc2[nH]ncc2c1', ['14', '16']]] |
CCCCCCCc1c(O)nc(SCC(=O)O)nc1O | {
"ESOL (logS)": -9.392118,
"LogP": 2.5774000000000004,
"Molecular Weight": 300.38,
"QED": 0.365593802845404
} | C13H20N2O4S | ['[8*]CCCCCCC', '[14*]c1nc(O)c([16*])c(O)n1', '[11*]S[11*]', '[4*]CC(=O)O'] | [['[4*]CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[8*]CCCCCCC', '[14*]c1nc(O)c([16*])c(O)n1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(O)c([16*])c(O)n1', ['11', '14']]] |
CC1CC(C)CN(C(=O)COC(=O)c2c[nH]c3ccccc23)C1 | {
"ESOL (logS)": -5.527583000000002,
"LogP": 2.829200000000001,
"Molecular Weight": 314.38500000000005,
"QED": 0.8861854467508665
} | C18H22N2O3 | ['[5*]N1CC(C)CC(C)C1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
CCOc1cc(C(=O)N2CCCS2(=O)=O)ccc1C | {
"ESOL (logS)": -4.541498399999999,
"LogP": 1.56942,
"Molecular Weight": 283.349,
"QED": 0.8443886253054361
} | C13H17NO4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCS1(=O)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCS1(=O)=O', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
CCOC(=O)N1CCC(NC(=O)CSc2ccc(C)cc2)CC1 | {
"ESOL (logS)": -7.075292000000002,
"LogP": 2.8242200000000013,
"Molecular Weight": 336.45700000000016,
"QED": 0.8401808979664526
} | C17H24N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11... |
Cc1ccc(C(=O)Nc2c(C)cc(N)cc2C)cc1Cl | {
"ESOL (logS)": -5.429272400000001,
"LogP": 4.0997600000000025,
"Molecular Weight": 288.778,
"QED": 0.8175254902686329
} | C16H17ClN2O | ['[16*]c1ccc(C)c(Cl)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)cc(N)cc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(N)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(Cl)c1', ['6', '16']]] |
Cc1cc(C)c2[nH]c(=O)c(-c3nccn3Cc3ccco3)cc2c1 | {
"ESOL (logS)": -6.009393000000001,
"LogP": 3.649740000000002,
"Molecular Weight": 319.36400000000003,
"QED": 0.6267047423257203
} | C19H17N3O2 | ['[16*]c1cc2cc(C)cc(C)c2[nH]c1=O', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[14*]c1ccco1'] | [['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1ccnc1[14*]', '[16*]c1cc2cc(C)cc(C)c2[nH]c1=O', ['14', '16']]] |
Cc1nc2ccc(NC(=O)COCC(F)(F)F)cc2o1 | {
"ESOL (logS)": -5.928775600000001,
"LogP": 2.653620000000001,
"Molecular Weight": 288.22499999999997,
"QED": 0.9389963489828046
} | C12H11F3N2O3 | ['[16*]c1ccc2nc(C)oc2c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)oc2c1', ['5', '16']]] |
CSc1ncc(C(=O)N2CCCCC2C)n1-c1ccc(F)cc1 | {
"ESOL (logS)": -6.224455400000001,
"LogP": 3.747900000000003,
"Molecular Weight": 333.43199999999996,
"QED": 0.8030900078538292
} | C17H20FN3OS | ['[11*]SC', '[9*]n1c([14*])cnc1[14*]', '[1*]C([6*])=O', '[5*]N1CCCCC1C', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1C', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])cnc1[14*]', ['6', '14']], ['[9*]n1c([14*])cnc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']], ['[11*]SC', '[9*]n1c([14*])cnc1[14*]', ['11', '14']]] |
CC1CCN(C(=O)c2cc(COc3c(F)cccc3F)on2)CC1 | {
"ESOL (logS)": -6.765752600000002,
"LogP": 3.403900000000003,
"Molecular Weight": 336.3380000000001,
"QED": 0.8585474423403033
} | C17H18F2N2O3 | ['[5*]N1CCC(C)CC1', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(F)cccc1F', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']]] |
COC(=O)n1ccn(C)c1=S | {
"ESOL (logS)": -1.3151674999999998,
"LogP": 1.17059,
"Molecular Weight": 172.20899999999997,
"QED": 0.5510227126381368
} | C6H8N2O2S | ['[3*]OC', '[1*]C(=O)n1ccn(C)c1=S'] | [['[1*]C(=O)n1ccn(C)c1=S', '[3*]OC', ['1', '3']]] |
Cn1cc(S(=O)(=O)Oc2ccccc2Cl)c(=O)n(C)c1=O | {
"ESOL (logS)": -3.9668568000000004,
"LogP": 0.5051,
"Molecular Weight": 330.74900000000014,
"QED": 0.7649706499862461
} | C12H11ClN2O5S | ['[3*]OS(=O)(=O)c1cn(C)c(=O)n(C)c1=O', '[16*]c1ccccc1Cl'] | [['[3*]OS(=O)(=O)c1cn(C)c(=O)n(C)c1=O', '[16*]c1ccccc1Cl', ['3', '16']]] |
CS(=O)(=O)Nc1ccc(S(=O)(=O)N(CCC(F)(F)F)c2sc3ccccc3c2Cl)cc1 | {
"ESOL (logS)": -11.001057800000002,
"LogP": 5.073900000000004,
"Molecular Weight": 512.9840000000002,
"QED": 0.4786053461730191
} | C18H16ClF3N2O4S3 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CCC(F)(F)F', '[14*]c1sc2ccccc2c1Cl'] | [['[4*]CCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1sc2ccccc2c1Cl', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
Cc1c(C(=O)N2CC(n3ccnn3)C2)oc2ccc(Cl)cc12 | {
"ESOL (logS)": -4.6442662000000015,
"LogP": 2.6832200000000013,
"Molecular Weight": 316.7480000000001,
"QED": 0.7288831427688139
} | C15H13ClN4O2 | ['[14*]c1oc2ccc(Cl)cc2c1C', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1oc2ccc(Cl)cc2c1C', ['6', '14']], ['[9*]n1ccnn1', '[5*]N1CC([15*])C1', ['9', '15']]] |
COc1cc(OC)c(-c2cc(CO)c(=O)n(C)n2)c(OC)c1 | {
"ESOL (logS)": -5.519373600000001,
"LogP": 0.9654,
"Molecular Weight": 306.31800000000004,
"QED": 0.8859057389130429
} | C15H18N2O5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[14*]c1cc([16*])c(=O)n(C)n1', '[8*]CO', '[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']], ['[8*]CO', '[14*]c1cc([16*])c(=O)n(C)n1', ['8', '16']], ['[14*]c1cc([16*])c(=O)n(C)n1', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14... |
CCC(=O)N1CCCC2(C(=O)N(C)C)CN(c3ncccn3)CC2C1 | {
"ESOL (logS)": -4.5142454,
"LogP": 1.0197999999999998,
"Molecular Weight": 345.44700000000006,
"QED": 0.8180096300494122
} | C18H27N5O2 | ['[1*]C(=O)CC', '[5*]N1CCCC2([15*])CN([5*])CC2C1', '[1*]C([6*])=O', '[5*]N(C)C', '[14*]c1ncccn1'] | [['[1*]C(=O)CC', '[5*]N1CCCC2([15*])CN([5*])CC2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N1CCCC2([15*])CN([5*])CC2C1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC2([15*])CN([5*])CC2C1', ['6', '15']]] |
CCN(CC1CCOC1)C(=O)NCCc1cn2ccccc2n1 | {
"ESOL (logS)": -7.136934999999999,
"LogP": 1.9447999999999994,
"Molecular Weight": 316.40500000000003,
"QED": 0.8859150367067773
} | C17H24N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cn2ccccc2n1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1cn2ccccc2n1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
c1cc(CNc2ccc(-c3nc(C4CC4)no3)cn2)no1 | {
"ESOL (logS)": -6.4121372,
"LogP": 2.6090999999999998,
"Molecular Weight": 283.29099999999994,
"QED": 0.7691915902874186
} | C14H13N5O2 | ['[14*]c1ccon1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccon1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']], ['[14*]c1noc([14*])n1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
C(#Cc1ccccc1)CNC1CCN(Cc2ccccc2)CC1 | {
"ESOL (logS)": -6.563658400000001,
"LogP": 3.292300000000002,
"Molecular Weight": 304.43700000000007,
"QED": 0.8720655505223947
} | C21H24N2 | ['[4*]CC#Cc1ccccc1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC#Cc1ccccc1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(-c2nc3c4c(C)c(C)n(CCO)c4ncn3n2)cc1 | {
"ESOL (logS)": -5.268623600000001,
"LogP": 2.6635600000000004,
"Molecular Weight": 321.384,
"QED": 0.6297391214282364
} | C18H19N5O | ['[16*]c1ccc(C)cc1', '[9*]n1c(C)c(C)c2c1ncn1nc([14*])nc21', '[8*]CCO'] | [['[8*]CCO', '[9*]n1c(C)c(C)c2c1ncn1nc([14*])nc21', ['8', '9']], ['[9*]n1c(C)c(C)c2c1ncn1nc([14*])nc21', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CCc1cccc(C)c1NS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -6.424991200000001,
"LogP": 3.358220000000002,
"Molecular Weight": 275.373,
"QED": 0.9296570691269832
} | C15H17NO2S | ['[8*]CC', '[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1cccc(C)c1[16*]', ['8', '16']]] |
CCC(OC)C(=O)NCc1cccnc1-n1cncn1 | {
"ESOL (logS)": -5.968139399999999,
"LogP": 0.7034999999999998,
"Molecular Weight": 275.312,
"QED": 0.8390005619199893
} | C13H17N5O2 | ['[1*]C(=O)C([4*])CC', '[3*]OC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[9*]n1cncn1'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[9*]n1cncn1', '[14*]c1ncccc1[16*]', ['9', '14']]] |
COC(=O)Cn1ncn2c(cc3oc(C)cc32)c1=O | {
"ESOL (logS)": -2.9335499999999994,
"LogP": 0.7236199999999994,
"Molecular Weight": 261.237,
"QED": 0.6350961674605601
} | C12H11N3O4 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1ncn2c(cc3oc(C)cc32)c1=O'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[9*]n1ncn2c(cc3oc(C)cc32)c1=O', ['8', '9']]] |
O=C1Nc2ccccc2CN1c1nc(-c2ccncc2)no1 | {
"ESOL (logS)": -4.433104200000001,
"LogP": 2.6837,
"Molecular Weight": 293.286,
"QED": 0.7849045730547702
} | C15H11N5O2 | ['[10*]N1Cc2ccccc2NC1=O', '[14*]c1noc([14*])n1', '[16*]c1ccncc1'] | [['[10*]N1Cc2ccccc2NC1=O', '[14*]c1noc([14*])n1', ['10', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
CC1CCCCC1NC(=O)COC(=O)Cc1cccs1 | {
"ESOL (logS)": -6.6345858,
"LogP": 2.5287000000000006,
"Molecular Weight": 295.40399999999994,
"QED": 0.8493021370500137
} | C15H21NO3S | ['[15*]C1CCCCC1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[15*]C1CCCCC1C', ['5', '15']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Nc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 | {
"ESOL (logS)": -14.231717200000002,
"LogP": 2.441500000000005,
"Molecular Weight": 789.9310000000002,
"QED": 0.20025509012753012
} | C41H55N7O9 | ['[1*]C(=O)C(=O)C([4*])CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1NC(=O)Nc2cccc(c2)OCCCO[C@@H]2C[C@@H]([13*])N(C2)C1=O', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N(C)C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)C([4*])CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C(=O)C([4*])CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([... |
CCn1c(C(C)(C)C)ccc(-c2nnc(NC)s2)c1=O | {
"ESOL (logS)": -5.128246600000001,
"LogP": 2.7259,
"Molecular Weight": 292.408,
"QED": 0.9446664738259567
} | C14H20N4OS | ['[8*]CC', '[9*]n1c([14*])ccc([16*])c1=O', '[8*]C(C)(C)C', '[14*]c1nnc([14*])s1', '[5*]NC'] | [['[5*]NC', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[9*]n1c([14*])ccc([16*])c1=O', ['8', '9']], ['[8*]C(C)(C)C', '[9*]n1c([14*])ccc([16*])c1=O', ['8', '14']], ['[14*]c1nnc([14*])s1', '[9*]n1c([14*])ccc([16*])c1=O', ['14', '16']]] |
O=C(CCOCC(F)(F)F)Nc1ccc(-n2cccn2)cc1 | {
"ESOL (logS)": -7.6436038,
"LogP": 2.7798000000000007,
"Molecular Weight": 313.27900000000005,
"QED": 0.8344087625388034
} | C14H14F3N3O2 | ['[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]CC(F)(F)F', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(c1ccc2c(c1)OCCO2)c1nc(-c2ccncc2)no1 | {
"ESOL (logS)": -5.506213000000001,
"LogP": 3.0546000000000006,
"Molecular Weight": 309.325,
"QED": 0.7403122804356208
} | C17H15N3O3 | ['[8*]C([8*])C', '[16*]c1ccc2c(c1)OCCO2', '[14*]c1noc([14*])n1', '[16*]c1ccncc1'] | [['[8*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C([8*])C', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
CCOC(=O)c1csc(-c2sccc2Br)n1 | {
"ESOL (logS)": -6.1037494,
"LogP": 3.8108000000000013,
"Molecular Weight": 318.217,
"QED": 0.8079408057355001
} | C10H8BrNO2S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[14*]c1sccc1Br'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[14*]c1sccc1Br', ['14', '14']]] |
CCCNC(=O)C1CCN(C(=O)Cc2ccccc2C)CC1 | {
"ESOL (logS)": -6.667453200000001,
"LogP": 2.30232,
"Molecular Weight": 302.4180000000001,
"QED": 0.9071056091298947
} | C18H26N2O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)CN)C3)cc1 | {
"ESOL (logS)": -6.607057400000002,
"LogP": 3.0421200000000006,
"Molecular Weight": 379.4390000000002,
"QED": 0.7305738986055824
} | C21H22FN5O | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[5*]N1CCn2c(nc([14*])c2[14*])C1', '[16*]c1ccc(F)cc1', '[1*]C(=O)CN'] | [['[1*]C(=O)CN', '[5*]N1CCn2c(nc([14*])c2[14*])C1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCn2c(nc([14*])c2[14*])C1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N1CCn2c(nc([14*])c2[14*])C1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COCC(=O)N1CCC2(CC1)CN(C(C)=O)Cc1ccccc1O2 | {
"ESOL (logS)": -4.020992999999999,
"LogP": 1.4351000000000005,
"Molecular Weight": 332.4,
"QED": 0.8221193606316387
} | C18H24N2O4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)CN([5*])Cc1ccccc1O2', '[1*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)CN([5*])Cc1ccccc1O2', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCC2(CC1)CN([5*])Cc1ccccc1O2', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']]] |
CCN(Cc1ccc(C#N)cc1F)C(=O)c1cccnc1SC | {
"ESOL (logS)": -7.508525400000002,
"LogP": 3.476580000000002,
"Molecular Weight": 329.40000000000003,
"QED": 0.7881842777339022
} | C17H16FN3OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1F', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[11*]SC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1F', ['8', '16']], ['[11*]SC', '[14*]c1ncccc1[16*]', ['11', '14']]] |
Nc1ncc(/C=C/C(=O)NCCCCC2CCN(C(=O)c3ccccc3)CC2)cn1 | {
"ESOL (logS)": -9.6584786,
"LogP": 2.9109000000000007,
"Molecular Weight": 407.5180000000001,
"QED": 0.5175139781553084
} | C23H29N5O2 | ['[7*]=Cc1cnc(N)nc1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CCCC[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[7*]=Cc1cnc(N)nc1', '[1*]C(=O)C=[7*]', ['7', '7']], ['[4*]CCCC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c(F)c1 | {
"ESOL (logS)": -6.591931800000001,
"LogP": 3.1213200000000016,
"Molecular Weight": 326.37100000000004,
"QED": 0.9383258142144323
} | C19H19FN2O2 | ['[16*]c1ccc(C)cc1F', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ncc([N+](=O)[O-])n1CCOC(=O)Nc1ccncc1Br | {
"ESOL (logS)": -6.885740200000001,
"LogP": 2.5059200000000006,
"Molecular Weight": 370.163,
"QED": 0.639333586658352
} | C12H12BrN5O4 | ['[9*]n1c([N+](=O)[O-])cnc1C', '[4*]CC[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccncc1Br'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccncc1Br', ['5', '16']], ['[4*]CC[8*]', '[9*]n1c([N+](=O)[O-])cnc1C', ['8', '9']]] |
COc1ccc2oc(=O)n(CC(=O)c3ccc4ccccc4c3)c2c1 | {
"ESOL (logS)": -6.829422600000002,
"LogP": 3.6392000000000024,
"Molecular Weight": 333.343,
"QED": 0.5350191677762093
} | C20H15NO4 | ['[3*]OC', '[9*]n1c(=O)oc2ccc([16*])cc21', '[6*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[3*]OC', '[9*]n1c(=O)oc2ccc([16*])cc21', ['3', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1c(=O)oc2ccc([16*])cc21', ['8', '9']]] |
O=C(CN(Cc1cccc(O)c1F)Cc1cccc(O)c1F)NO | {
"ESOL (logS)": -6.97019,
"LogP": 1.8836,
"Molecular Weight": 338.31,
"QED": 0.47671816207595424
} | C16H16F2N2O4 | ['[4*]CC(=O)NO', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(O)c1F', '[4*]C[8*]', '[16*]c1cccc(O)c1F'] | [['[4*]CC(=O)NO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(O)c1F', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc(O)c1F', ['8', '16']]] |
C=CCN(C(C(=O)OC)C(C)C)S(=O)(=O)C=C | {
"ESOL (logS)": -7.0978655999999996,
"LogP": 1.1453,
"Molecular Weight": 261.343,
"QED": 0.5091310735077582
} | C11H19NO4S | ['[4*]CC=C', '[5*]N([5*])[5*]', '[1*]C(=O)C([4*])C(C)C', '[3*]OC', '[12*]S(=O)(=O)C=C'] | [['[1*]C(=O)C([4*])C(C)C', '[3*]OC', ['1', '3']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)C=C', ['5', '12']]] |
Cc1cccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c1 | {
"ESOL (logS)": -6.651337400000003,
"LogP": 2.7022200000000005,
"Molecular Weight": 410.47400000000033,
"QED": 0.569662546241846
} | C22H26N4O4 | ['[16*]c1cccc(C)c1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1[16*]', ['6', '16']]] |
COCc1ccc(C(=O)N(CC(F)(F)F)c2nc(C)cs2)cc1 | {
"ESOL (logS)": -7.809442200000002,
"LogP": 3.807020000000003,
"Molecular Weight": 344.358,
"QED": 0.8283354947302227
} | C15H15F3N2O2S | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[14*]c1nc(C)cs1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(N(CCCC(=O)NC2CCCC2)S(C)(=O)=O)cc1 | {
"ESOL (logS)": -8.4925452,
"LogP": 2.6000200000000007,
"Molecular Weight": 338.47300000000007,
"QED": 0.830849078456919
} | C17H26N2O3S | ['[16*]c1ccc(C)cc1', '[5*]N([5*])[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[15*]C1CCCC1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
CN(/C(=N\O)c1cccnc1OCc1ccccc1F)c1ccccc1 | {
"ESOL (logS)": -7.953859200000002,
"LogP": 4.071900000000003,
"Molecular Weight": 351.38100000000003,
"QED": 0.32575907539680954
} | C20H18FN3O2 | ['[5*]N(C)/C(=N\\O)c1cccnc1[14*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N(C)/C(=N\\O)c1cccnc1[14*]', ['3', '14']], ['[5*]N(C)/C(=N\\O)c1cccnc1[14*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1cc(Nc2cnn(C)c2)n2c(nc3ccccc32)c1C#N | {
"ESOL (logS)": -4.713675200000003,
"LogP": 3.144700000000002,
"Molecular Weight": 302.3410000000001,
"QED": 0.6172422760775391
} | C17H14N6 | ['[14*]c1cc(C)c(C#N)c2nc3ccccc3n12', '[5*]N[5*]', '[16*]c1cnn(C)c1'] | [['[5*]N[5*]', '[14*]c1cc(C)c(C#N)c2nc3ccccc3n12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']]] |
CCN(C1CCCC1)S(=O)(=O)Cc1cccc(C#N)c1 | {
"ESOL (logS)": -6.826030200000002,
"LogP": 2.6525800000000013,
"Molecular Weight": 292.404,
"QED": 0.8378837865936987
} | C15H20N2O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[15*]C1CCCC1', '[8*]CS([12*])(=O)=O', '[16*]c1cccc(C#N)c1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[8*]CS([12*])(=O)=O', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
CC(O)(CCCO)CNC(=O)c1cc(-c2ccc(O)cc2)n[nH]1 | {
"ESOL (logS)": -6.992466199999999,
"LogP": 1.0355999999999999,
"Molecular Weight": 319.361,
"QED": 0.5222840963751804
} | C16H21N3O4 | ['[4*]CC(C)(O)CCCO', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)(O)CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
Cc1cccc(CN2CCc3ccc(=O)[nH]c3CC2)n1 | {
"ESOL (logS)": -3.7838032,
"LogP": 1.67912,
"Molecular Weight": 269.34799999999996,
"QED": 0.9021020476105106
} | C16H19N3O | ['[14*]c1cccc(C)n1', '[4*]C[8*]', '[5*]N1CCc2ccc(=O)[nH]c2CC1'] | [['[4*]C[8*]', '[5*]N1CCc2ccc(=O)[nH]c2CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']]] |
N#Cc1cccnc1SCC(=O)NCc1ccccc1 | {
"ESOL (logS)": -6.4547286,
"LogP": 2.3617800000000004,
"Molecular Weight": 283.356,
"QED": 0.8554771172586766
} | C15H13N3OS | ['[14*]c1ncccc1C#N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncccc1C#N', ['11', '14']]] |
Cc1cccc2c(CC(=O)Nc3c(C(N)=O)oc4ccccc34)c[nH]c12 | {
"ESOL (logS)": -6.7643694,
"LogP": 3.5026200000000003,
"Molecular Weight": 347.374,
"QED": 0.5263976908354971
} | C20H17N3O3 | ['[16*]c1c[nH]c2c(C)cccc12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', ['5', '16']], ['[6*]C(N)=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2c(C)cccc12', ['8', '16']]] |
O=C(NCCC(=O)N1CCCC1)NC(c1ccccc1)C1CCC1 | {
"ESOL (logS)": -7.847437800000001,
"LogP": 2.839500000000001,
"Molecular Weight": 329.44400000000013,
"QED": 0.8428781463389796
} | C19H27N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[15*]C1CCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[15*]C1CCC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8',... |
C[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1c(Cl)cccc1Cl | {
"ESOL (logS)": -9.0208638,
"LogP": 3.5478000000000023,
"Molecular Weight": 457.37900000000013,
"QED": 0.7202301955240168
} | C20H22Cl2N2O4S | ['[4*]C[C@@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCOCC1', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C[C@@H]([8*])C', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
CCN1CCN(C(=O)c2nccc3c(N)ccc(Cl)c23)CC1 | {
"ESOL (logS)": -4.382912600000001,
"LogP": 2.2481,
"Molecular Weight": 318.8080000000001,
"QED": 0.8626894972344741
} | C16H19ClN4O | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1nccc2c(N)ccc(Cl)c12'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nccc2c(N)ccc(Cl)c12', ['6', '14']]] |
CC(=O)c1ccc(OCc2ccccc2)c(NS(N)(=O)=O)c1 | {
"ESOL (logS)": -7.182962,
"LogP": 2.0835999999999997,
"Molecular Weight": 320.37000000000006,
"QED": 0.7960804454622752
} | C15H16N2O4S | ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]NS(N)(=O)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]NS(N)(=O)=O', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)CCl)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)CCl)cc2)C(=O)O)ccc1OC(=O)c1cccs1 | {
"ESOL (logS)": -22.640081200000004,
"LogP": 7.007600000000005,
"Molecular Weight": 1029.886,
"QED": 0.028763298915691134
} | C48H38Cl2N4O14S2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[15*]C1([15*])[C@H]([15*])C([15*])([15*])[C@@H]1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CCl', '[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c... | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCl', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCl', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], [... |
FC(F)Cn1cc(NCc2cnc(C3CC3)s2)cn1 | {
"ESOL (logS)": -7.596223,
"LogP": 3.0942000000000016,
"Molecular Weight": 284.335,
"QED": 0.8860637106145097
} | C12H14F2N4S | ['[8*]CC(F)F', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])s1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(F)F', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[15*]C1CC1', ['14', '15']]] |
COC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@@H]1CCCC(=O)O | {
"ESOL (logS)": -5.8563852,
"LogP": 2.1824999999999997,
"Molecular Weight": 324.42100000000005,
"QED": 0.8581531675506179
} | C17H28N2O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@@H]1[13*]', '[8*]CCCC(=O)O'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@@H]1[13*]', ['1', '5']], ['[8*]CCCC(=O)O', '[5*]N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@@H]1[13*]', ['8', '13']]] |
CCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(F)nc1 | {
"ESOL (logS)": -6.055662,
"LogP": 2.611700000000001,
"Molecular Weight": 302.30499999999995,
"QED": 0.8147069003983066
} | C16H15FN2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[1*]C([6*])=O', '[16*]c1ccc(F)nc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)nc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
Cc1ccc(S(=O)(=O)NCCCCCCCCCCn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)cc1 | {
"ESOL (logS)": -16.686704200000005,
"LogP": 6.620620000000007,
"Molecular Weight": 556.7280000000003,
"QED": 0.16520692354374852
} | C33H36N2O4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[4*]CCCCCCCCCC[8*]', '[9*]n1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2'] | [['[4*]CCCCCCCCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]CCCCCCCCCC[8*]', '[9*]n1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2', ['8', '9']]] |
N#Cc1ccc(CC(=O)c2nn3c(c2Cl)CCCC3)nc1 | {
"ESOL (logS)": -5.2105182,
"LogP": 2.5648800000000005,
"Molecular Weight": 300.749,
"QED": 0.8167488315262267
} | C15H13ClN4O | ['[14*]c1ccc(C#N)cn1', '[6*]C(=O)C[8*]', '[14*]c1nn2c(c1Cl)CCCC2'] | [['[6*]C(=O)C[8*]', '[14*]c1nn2c(c1Cl)CCCC2', ['6', '14']], ['[6*]C(=O)C[8*]', '[14*]c1ccc(C#N)cn1', ['8', '14']]] |
CCCCNS(=O)(=O)c1cc(C)c2c(c1)C(C)(C)C(=O)N2 | {
"ESOL (logS)": -6.5855634,
"LogP": 2.30312,
"Molecular Weight": 310.419,
"QED": 0.8194698472641345
} | C15H22N2O3S | ['[4*]CCCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c2c(c1)C(C)(C)C(=O)N2'] | [['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c2c(c1)C(C)(C)C(=O)N2', ['5', '12']]] |
C=CCO[C@@H](CC=C)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C | {
"ESOL (logS)": -9.9007324,
"LogP": 1.6457999999999995,
"Molecular Weight": 336.4320000000001,
"QED": 0.5280451655145346
} | C18H28N2O4 | ['[4*]CC=C', '[3*]O[3*]', '[4*][C@H]([8*])[C@@H]([4*])CC=C', '[5*]N[5*]', '[1*]C(C)=O', '[7*]=C[C@@H]1C[C@H]([13*])N[C@H]1[13*]', '[6*]C(=O)O', '[7*]=CC'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[4*][C@H]([8*])[C@@H]([4*])CC=C', ['3', '4']], ['[4*][C@H]([8*])[C@@H]([4*])CC=C', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[7*]=C[C@@H]1C[C@H]([13*])N[C@H]1[13*]', ['6', '13']], ['[7*]=C[C@@H]1C[C@H]([13*])N[C@H]1[13*]', '... |
C=CCC1C=C(Cc2ccccc2)CC(CC=C)N1 | {
"ESOL (logS)": -8.263077800000001,
"LogP": 4.0382000000000025,
"Molecular Weight": 253.38899999999998,
"QED": 0.754506006239892
} | C18H23N | ['[8*]CC=C', '[8*]CC1=CC([13*])NC([13*])C1', '[16*]c1ccccc1', '[8*]CC=C'] | [['[8*]CC=C', '[8*]CC1=CC([13*])NC([13*])C1', ['8', '13']], ['[8*]CC=C', '[8*]CC1=CC([13*])NC([13*])C1', ['8', '13']], ['[8*]CC1=CC([13*])NC([13*])C1', '[16*]c1ccccc1', ['8', '16']]] |
Cn1nnc2c(SCc3ccccn3)ncnc21 | {
"ESOL (logS)": -4.11025,
"LogP": 1.4455999999999998,
"Molecular Weight": 258.31000000000006,
"QED": 0.5228411620828313
} | C11H10N6S | ['[14*]c1ncnc2c1nnn2C', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ncnc2c1nnn2C', ['11', '14']]] |
NC1=NC(=O)C2N=C(S)N=C2N1 | {
"ESOL (logS)": 0.49882280000000034,
"LogP": -1.5026000000000004,
"Molecular Weight": 183.196,
"QED": 0.3988405649787218
} | C5H5N5OS | ['NC1=NC(=O)C2N=C(S)N=C2N1'] | [] |
CC(OC(=O)COc1ccc(-c2ccccc2)cc1)C(N)=O | {
"ESOL (logS)": -7.1599432,
"LogP": 2.1494,
"Molecular Weight": 299.3260000000001,
"QED": 0.8289263357399679
} | C17H17NO4 | ['[4*]C(C)C(N)=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C(N)=O', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
COc1ccccc1C(=O)CNCCNC(C)=O | {
"ESOL (logS)": -6.556115599999999,
"LogP": 0.6035999999999998,
"Molecular Weight": 250.29799999999994,
"QED": 0.5492127838110773
} | C13H18N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CCN(CC)c1ccc(-n2nc(-c3ccc(OCCCC[P+](C4CCCCC4)(C4CCCCC4)C4CCCCC4)cc3)c3ccccc3c2=O)cc1 | {
"ESOL (logS)": -21.94658659999999,
"LogP": 12.073599999999983,
"Molecular Weight": 721.0030000000003,
"QED": 0.09610113677604559
} | C46H63N3O2P+ | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])c2ccccc2c1=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCC[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1'] | [['[3*]O[3*]', '[4*]CCCC[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[9*]n1nc([14*])c2ccccc2c1=O', '[16*]c1ccc([16*])cc... |
Cc1nc(N2CCN(c3ccccc3)CC2)nc(NCc2ccco2)c1[N+](=O)[O-] | {
"ESOL (logS)": -8.163196600000001,
"LogP": 3.224920000000001,
"Molecular Weight": 394.4350000000002,
"QED": 0.5023497682795688
} | C20H22N6O3 | ['[14*]c1nc([14*])c([N+](=O)[O-])c(C)n1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])c([N+](=O)[O-])c(C)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c([N+](=O)[O-])c(C)n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
NC(=O)N1CCCC(C(=O)NC2(c3ccccc3)CCCCC2)C1 | {
"ESOL (logS)": -5.572879800000002,
"LogP": 2.7529000000000003,
"Molecular Weight": 329.4440000000003,
"QED": 0.8944762273228833
} | C19H27N3O2 | ['[1*]C(N)=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCCC1', '[16*]c1ccccc1'] | [['[1*]C(N)=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[15*]C1([15*])CCCCC1', '[16*]c1ccccc1', ['15', '16']]] |
COc1ccc(OC)c(CN(C)C(=O)CC(C)C)c1 | {
"ESOL (logS)": -7.4334176,
"LogP": 2.7083000000000013,
"Molecular Weight": 265.35299999999995,
"QED": 0.7935284867028325
} | C15H23NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)CC(C)C'] | [['[1*]C(=O)CC(C)C', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CC(NC(=O)c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -6.8024526000000005,
"LogP": 3.4624000000000015,
"Molecular Weight": 336.313,
"QED": 0.898218004960395
} | C17H15F3N2O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(NCc1ccc(F)cc1)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -5.483807800000001,
"LogP": 3.033900000000002,
"Molecular Weight": 265.234,
"QED": 0.9076327502249782
} | C14H10F3NO | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccc(N2CC(C(=O)NCCC(=O)N3CCCC3)CC2=O)cc1 | {
"ESOL (logS)": -6.335518,
"LogP": 1.4766199999999996,
"Molecular Weight": 343.42700000000013,
"QED": 0.8802602257107542
} | C19H25N3O3 | ['[16*]c1ccc(C)cc1', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
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