smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1nn(CC(=O)Oc2ccc(NC(=O)C3CC3)cc2)c(C)c1Cl | {
"ESOL (logS)": -7.258059600000001,
"LogP": 3.1074400000000013,
"Molecular Weight": 347.802,
"QED": 0.665913185618235
} | C17H18ClN3O3 | ['[9*]n1nc(C)c(Cl)c1C', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c(Cl)c1C', ['8', '9']]] |
CS/C(=C/C(=O)/C=C/C1=C(C)CCCC1(C)C)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -10.510149000000002,
"LogP": 6.608200000000005,
"Molecular Weight": 375.9649999999999,
"QED": 0.5669956472884399
} | C21H26ClNOS | ['[5*]N/C(=C\\C(=O)C=[7*])SC', '[7*]=CC1=C(C)CCCC1(C)C', '[16*]c1ccc(Cl)cc1'] | [['[5*]N/C(=C\\C(=O)C=[7*])SC', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N/C(=C\\C(=O)C=[7*])SC', '[7*]=CC1=C(C)CCCC1(C)C', ['7', '7']]] |
CCc1cc(=O)c2ccc(SC(C)C)c(COC(=O)C34CCC(C)(C(=O)O3)C4(C)C)c2o1 | {
"ESOL (logS)": -9.824401200000006,
"LogP": 5.021000000000005,
"Molecular Weight": 458.57600000000036,
"QED": 0.44383737603197154
} | C25H30O6S | ['[8*]CC', '[14*]c1cc(=O)c2ccc([16*])c([16*])c2o1', '[11*]S[11*]', '[4*]C(C)C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C12CCC(C)(C(=O)O1)C2(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[15*]C12CCC(C)(C(=O)O1)C2(C)C', ['6', '13']], ['[8*]CC', '[14*]c1cc(=O)c2ccc([16*])c([16*])c2o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)c2ccc([16*])c([16*])c2o1', ['8', ... |
CCO/C(O)=C1\C(COCCn2c(C)nc(C)c2C)=NC(C)=C(C(=O)NC(C)(C)C)C1c1ccccc1Cl | {
"ESOL (logS)": -12.871552400000006,
"LogP": 5.711560000000006,
"Molecular Weight": 543.1080000000003,
"QED": 0.3121611145703788
} | C29H39ClN4O4 | ['[4*]CC', '[1*]C(=O)C1=C(C)N=C(C[4*])/C(=C(/O)O[3*])C1[15*]', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1c(C)nc(C)c1C', '[5*]N[5*]', '[4*]C(C)(C)C', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C1=C(C)N=C(C[4*])/C(=C(/O)O[3*])C1[15*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C1=C(C)N=C(C[4*])/C(=C(/O)O[3*])C1[15*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=C(C)N=C(C[4*])/C(=C(/O)O[3*])C1[15*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], [... |
Cc1ccc(-c2nc3c4cnn(-c5cc(Cl)ccc5Cl)c4ncn3n2)cc1 | {
"ESOL (logS)": -6.364183200000001,
"LogP": 4.745420000000002,
"Molecular Weight": 395.25300000000004,
"QED": 0.4330708728013289
} | C19H12Cl2N6 | ['[16*]c1ccc(C)cc1', '[9*]n1ncc2c1ncn1nc([14*])nc21', '[16*]c1cc(Cl)ccc1Cl'] | [['[9*]n1ncc2c1ncn1nc([14*])nc21', '[16*]c1cc(Cl)ccc1Cl', ['9', '16']], ['[9*]n1ncc2c1ncn1nc([14*])nc21', '[16*]c1ccc(C)cc1', ['14', '16']]] |
C[C@@H]1CN(C(=O)OC2CC(F)(F)C2(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1 | {
"ESOL (logS)": -7.8883528000000025,
"LogP": 3.0122800000000014,
"Molecular Weight": 480.42200000000014,
"QED": 0.6019397298128032
} | C21H20F4N6O3 | ['[5*]N1CCN([5*])[C@H](C)C1', '[1*]C([1*])=O', '[3*]O[3*]', '[15*]C1CC(F)(F)C1(F)F', '[14*]c1ncc([16*])cn1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccncc1C#N'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CC(F)(F)C1(F)F', ['3', '15']], ['[3*]O[3*]', '[14*]c1ncc([16*])cn1', ['3', '16']], ['[5*]N1CCN([5*])[C@H](C)C1', '[14*]c1ncc([16*])cn1', ['5', '14']], ['... |
O=C(O)c1ccc(O)c(OCc2ccccc2)c1 | {
"ESOL (logS)": -5.6660472,
"LogP": 2.6694000000000004,
"Molecular Weight": 244.24599999999998,
"QED": 0.8672347975107796
} | C14H12O4 | ['[6*]C(=O)O', '[16*]c1ccc(O)c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)CCOC1CCN(C(=O)c2ccc[nH]2)C1 | {
"ESOL (logS)": -6.3380174,
"LogP": 2.2919,
"Molecular Weight": 250.34199999999998,
"QED": 0.8711427070136892
} | C14H22N2O2 | ['[4*]CCC(C)C', '[3*]O[3*]', '[5*]N1CCC([15*])C1', '[1*]C([6*])=O', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])C1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']]] |
CC(=O)Nc1ccc(C(=O)NCCc2ccccc2F)cc1 | {
"ESOL (logS)": -6.8747226,
"LogP": 2.7566000000000006,
"Molecular Weight": 300.33299999999997,
"QED": 0.8917706652947208
} | C17H17FN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Nc1nc(N)n(-c2ccccc2)c(=Nc2ccccc2)n1 | {
"ESOL (logS)": -3.5659607999999996,
"LogP": 1.6640999999999997,
"Molecular Weight": 278.319,
"QED": 0.7449242036736006
} | C15H14N6 | ['[9*]n1c(N)nc(N)nc1=Nc1ccccc1', '[16*]c1ccccc1'] | [['[9*]n1c(N)nc(N)nc1=Nc1ccccc1', '[16*]c1ccccc1', ['9', '16']]] |
CCn1c(SCC(=O)NC)nnc1-c1ccncc1 | {
"ESOL (logS)": -5.5523916,
"LogP": 1.1980999999999997,
"Molecular Weight": 277.353,
"QED": 0.8313257239514249
} | C12H15N5OS | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]NC', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O | {
"ESOL (logS)": -13.053915400000005,
"LogP": 5.693600000000006,
"Molecular Weight": 746.9270000000005,
"QED": 0.12875430349552391
} | C40H50N4O8S | ['[13*][C@H]1C[C@H]2CCN1C[C@H]2C=C', '[8*]C([8*])O', '[16*]c1ccc2nccc([16*])c2c1', '[3*]OC', '[13*][C@H]1C[C@H]2CCN1C[C@H]2C=C', '[8*]C([8*])O', '[16*]c1ccc2nccc([16*])c2c1', '[3*]OC', 'O=S(=O)(O)O'] | [['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[8*]C([8*])O', '[13*][C@H]1C[C@H]2CCN1C[C@H]2C=C', ['8', '13']], ['[8*]C([8*])O', '[13*][C@H]1C[C@H]2CCN1C[C@H]2C=C', ['8', '13']], ['[8*]C([8*])O', '[16*]c1ccc2nccc([16*])c2c1', ['8', '16']], ['[8*]C([8*])O... |
Cc1cccc(O)c1NS(=O)(=O)c1ccccc1Cl | {
"ESOL (logS)": -5.5636672,
"LogP": 3.154820000000001,
"Molecular Weight": 297.76300000000003,
"QED": 0.8553016726482779
} | C13H12ClNO3S | ['[16*]c1c(C)cccc1O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Cl'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Cl', ['5', '12']], ['[5*]N[5*]', '[16*]c1c(C)cccc1O', ['5', '16']]] |
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Cc2ccccc2C(=O)O)c1=O)C(=O)C(F)(F)F | {
"ESOL (logS)": -12.412802000000003,
"LogP": 3.666900000000001,
"Molecular Weight": 557.5250000000004,
"QED": 0.3483670187879553
} | C28H26F3N3O6 | ['[4*]C(C(=O)C(F)(F)F)C(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])ccc([16*])c1=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(=O)C(F)(F)F)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])ccc([16*])c1=O', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])ccc([16*])c1=O', ['8', '9']]... |
Cc1ccccc1-n1ncc2c(SCC(=O)NC3CCCC3)ncnc21 | {
"ESOL (logS)": -7.419500200000003,
"LogP": 3.274820000000002,
"Molecular Weight": 367.47800000000024,
"QED": 0.553382422273533
} | C19H21N5OS | ['[16*]c1ccccc1C', '[9*]n1ncc2c([14*])ncnc21', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[9*]n1ncc2c([14*])ncnc21', '[16*]c1ccccc1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1ncc2c([14*])ncnc21', ['11', '14']]] |
CCC(=O)N1CCCC(C(=O)Oc2ccc(NC(=O)C3CC3)cc2)C1 | {
"ESOL (logS)": -6.976481200000002,
"LogP": 2.589100000000001,
"Molecular Weight": 344.4110000000002,
"QED": 0.6579208266925601
} | C19H24N2O4 | ['[1*]C(=O)CC', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[... |
O=C(NCCc1ccc(Cl)s1)NCc1nnc2n1CCC2 | {
"ESOL (logS)": -6.346208000000001,
"LogP": 1.9811,
"Molecular Weight": 325.82500000000016,
"QED": 0.8826483109637271
} | C13H16ClN5OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccc(Cl)s1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccc(Cl)s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']]] |
Cc1noc(C)c1CCCNC(=O)C(=O)Nc1ccc(N(C)C)cc1 | {
"ESOL (logS)": -7.241685199999999,
"LogP": 2.0449399999999995,
"Molecular Weight": 344.4150000000001,
"QED": 0.6184633145839388
} | C18H24N4O3 | ['[16*]c1c(C)noc1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CCC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCCCN1CNc2c(NC(C)c3ccccc3)nc(C#N)nc21 | {
"ESOL (logS)": -7.9628336000000015,
"LogP": 3.510880000000002,
"Molecular Weight": 322.4160000000001,
"QED": 0.8472726915737806
} | C18H22N6 | ['[4*]CCCC', '[5*]N1CNc2c([14*])nc(C#N)nc21', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[4*]CCCC', '[5*]N1CNc2c([14*])nc(C#N)nc21', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CNc2c([14*])nc(C#N)nc21', ['5', '14']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NC(c1ccccc1)c1ccccn1)c1ccncc1 | {
"ESOL (logS)": -6.217375600000001,
"LogP": 2.9960000000000013,
"Molecular Weight": 289.338,
"QED": 0.8029983633723582
} | C18H15N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1ccccn1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[4*]C([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCc3ccc(C(=O)O)cc3)ccc12 | {
"ESOL (logS)": -13.837518000000005,
"LogP": 5.169000000000004,
"Molecular Weight": 624.0400000000003,
"QED": 0.23549689863388457
} | C32H28ClF2N3O6 | ['[6*]C(C)=O', '[9*]n1cc([16*])c2ccc([16*])cc21', '[1*]C(=O)C[8*]', '[5*]N1C[C@H](F)C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1F', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[1*]C(=O)C[8*]', '[5*]N1C[C@H](F)C[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1cc([16*])c2ccc([16*])cc21', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@H](F)C[C@H]1[13*]', ['6', '13']], ['[6*]... |
CCC(CO)NS(=O)(=O)c1c(C)cccc1N | {
"ESOL (logS)": -5.0743712,
"LogP": 0.6264199999999996,
"Molecular Weight": 258.343,
"QED": 0.6752356152282816
} | C11H18N2O3S | ['[4*]C(CC)CO', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)cccc1N'] | [['[4*]C(CC)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)cccc1N', ['5', '12']]] |
NC(=O)c1ccc(COC(=O)CCc2ccccc2F)cc1 | {
"ESOL (logS)": -7.5225434,
"LogP": 2.600600000000001,
"Molecular Weight": 301.31699999999995,
"QED": 0.8337686927703172
} | C17H16FNO3 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CN(CCc1ccncc1)c1ccc(Cl)cc1N | {
"ESOL (logS)": -6.0464302000000005,
"LogP": 2.9961,
"Molecular Weight": 261.75600000000003,
"QED": 0.860669790208887
} | C14H16ClN3 | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccncc1', '[16*]c1ccc(Cl)cc1N'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc(Cl)cc1N', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CC(=O)NCC(=O)NCc1ccnc(-n2cccn2)c1 | {
"ESOL (logS)": -4.784783200000001,
"LogP": 0.019600000000000728,
"Molecular Weight": 273.296,
"QED": 0.8034290880108544
} | C13H15N5O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[9*]n1cccn1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[9*]n1cccn1', '[14*]c1cc([16*])ccn1', ['9', '14']]] |
Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 | {
"ESOL (logS)": -5.812690400000001,
"LogP": 3.3741200000000022,
"Molecular Weight": 294.354,
"QED": 0.9431626256340369
} | C18H18N2O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 | {
"ESOL (logS)": -7.526827200000001,
"LogP": 1.5481999999999998,
"Molecular Weight": 451.5260000000003,
"QED": 0.6853942969459238
} | C19H21N3O6S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1'... |
CCc1cc(CC2CN=C(N)N=C2N)cc(CC)c1CC | {
"ESOL (logS)": -6.3171626000000005,
"LogP": 2.218,
"Molecular Weight": 286.42300000000006,
"QED": 0.8703684901053349
} | C17H26N4 | ['[8*]CC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C[8*]', '[15*]C1CN=C(N)N=C1N', '[8*]CC', '[8*]CC'] | [['[8*]C[8*]', '[15*]C1CN=C(N)N=C1N', ['8', '15']], ['[8*]CC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']], ['[8*]CC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']], ['[8*]CC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']]] |
CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)NCC(=O)O | {
"ESOL (logS)": -12.593954000000004,
"LogP": 4.639520000000004,
"Molecular Weight": 466.6220000000003,
"QED": 0.4450018429634743
} | C28H38N2O4 | ['[8*]CC', '[9*]n1cc([16*])cc1[14*]', '[8*]C([8*])(CC)CC', '[16*]c1ccc(C#CC(O)(CC)CC)c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1cc([16*])cc1[14*]', ['8', '9']], ['[8*]C([8*])(CC)CC', '[9*]n1cc([16*])cc1[14*]', ['8', '16']], ['[8*]C([8*])(CC)CC', '[16*]c1ccc(C#CC(O)(CC)CC)c(C)c1', ['8... |
O=C(Nc1ccncc1)c1cccc(-n2cnnc2)c1 | {
"ESOL (logS)": -4.5149092,
"LogP": 1.9145999999999999,
"Molecular Weight": 265.276,
"QED": 0.7847956190238866
} | C14H11N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1', '[16*]c1cccc([16*])c1', '[9*]n1cnnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cnnc1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
N#Cc1c(-c2cccc(NC(=O)C(N)CC(=O)O)c2)cc(-c2ccccc2O)nc1N | {
"ESOL (logS)": -7.5348504,
"LogP": 2.31558,
"Molecular Weight": 417.42500000000007,
"QED": 0.4056845207795604
} | C22H19N5O4 | ['[14*]c1cc([16*])c(C#N)c(N)n1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C(N)CC(=O)O', '[16*]c1ccccc1O'] | [['[1*]C(=O)C(N)CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1cc([16*])c(C#N)c(N)n1', '[16*]c1ccccc1O', ['14', '16']], ['[14*]c1cc([16*])c(C#N)c(N)n1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
CCC(C)NC(=O)c1cc2c(=O)n(Cc3ccccc3)ccc2s1 | {
"ESOL (logS)": -7.613725600000001,
"LogP": 3.6396000000000024,
"Molecular Weight": 340.44800000000004,
"QED": 0.7707954194995851
} | C19H20N2O2S | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ccc2sc([14*])cc2c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ccc2sc([14*])cc2c1=O', ['6', '14']], ['[8*]C[8*]', '[9*]n1ccc2sc([14*])cc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(C)N(C)C(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1 | {
"ESOL (logS)": -11.833994200000003,
"LogP": 4.8164400000000045,
"Molecular Weight": 554.1350000000002,
"QED": 0.5065254519817444
} | C30H40ClN5O3 | ['[4*]C(C)CC', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cc([16*])cc(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)CC[C@@H]1[13*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc(Cl)c(C)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])cc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1C(=O)CC[C@@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O',... |
CCOC1CCC2C1OCCN2Cc1ccc(C)s1 | {
"ESOL (logS)": -6.0604468,
"LogP": 2.8248200000000008,
"Molecular Weight": 281.42099999999994,
"QED": 0.846876201309072
} | C15H23NO2S | ['[4*]CC', '[3*]O[3*]', '[5*]N1CCOC2C([15*])CCC21', '[4*]C[8*]', '[14*]c1ccc(C)s1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCOC2C([15*])CCC21', ['3', '15']], ['[4*]C[8*]', '[5*]N1CCOC2C([15*])CCC21', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
CN(C)Cc1c(-c2ccccc2)sc2ccc(Cl)cc12 | {
"ESOL (logS)": -7.127899400000002,
"LogP": 5.283300000000003,
"Molecular Weight": 301.84200000000004,
"QED": 0.6356663293245775
} | C17H16ClNS | ['[5*]N(C)C', '[4*]C[8*]', '[14*]c1sc2ccc(Cl)cc2c1[16*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[14*]c1sc2ccc(Cl)cc2c1[16*]', ['8', '16']], ['[14*]c1sc2ccc(Cl)cc2c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
O=C(COc1ccccn1)Nc1ccc2c(c1)OC1(CCCC1)O2 | {
"ESOL (logS)": -6.405960400000001,
"LogP": 3.140600000000001,
"Molecular Weight": 326.35200000000015,
"QED": 0.9345185859243031
} | C18H18N2O4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ccccn1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OC1(CCCC1)O2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OC1(CCCC1)O2', ['5', '16']]] |
O=[N+]([O-])c1cccc(CN(c2ccc([N+](=O)[O-])c(-c3ccccc3)c2)n2cnnc2)c1 | {
"ESOL (logS)": -9.739443400000003,
"LogP": 4.231400000000004,
"Molecular Weight": 416.39700000000005,
"QED": 0.32639290884165373
} | C21H16N6O4 | ['[16*]c1cccc([N+](=O)[O-])c1', '[8*]CN(c1ccc([N+](=O)[O-])c([16*])c1)n1cnnc1', '[16*]c1ccccc1'] | [['[8*]CN(c1ccc([N+](=O)[O-])c([16*])c1)n1cnnc1', '[16*]c1cccc([N+](=O)[O-])c1', ['8', '16']], ['[8*]CN(c1ccc([N+](=O)[O-])c([16*])c1)n1cnnc1', '[16*]c1ccccc1', ['16', '16']]] |
COc1ccc(Cl)cc1C(=S)Nc1ccc(C(F)(F)F)cc1O | {
"ESOL (logS)": -7.035164400000002,
"LogP": 4.8606000000000025,
"Molecular Weight": 361.77200000000005,
"QED": 0.6048102763213957
} | C15H11ClF3NO2S | ['[3*]OC', '[5*]NC(=S)c1cc(Cl)ccc1[16*]', '[16*]c1ccc([16*])c(O)c1', '[8*]C(F)(F)F'] | [['[3*]OC', '[5*]NC(=S)c1cc(Cl)ccc1[16*]', ['3', '16']], ['[5*]NC(=S)c1cc(Cl)ccc1[16*]', '[16*]c1ccc([16*])c(O)c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(O)c1', ['8', '16']]] |
N#Cc1ncc2nc1OCCCCCOc1cc(OCCCN)c(Cl)cc1NC(=O)N2 | {
"ESOL (logS)": -6.9330604000000005,
"LogP": 3.31478,
"Molecular Weight": 446.8950000000002,
"QED": 0.6062348509947463
} | C20H23ClN6O4 | ['[16*]c1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2', '[3*]O[3*]', '[4*]CCCN'] | [['[3*]O[3*]', '[4*]CCCN', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2', ['3', '16']]] |
CN(C)C(=O)Nc1cccc(C#N)c1 | {
"ESOL (logS)": -2.5957730000000003,
"LogP": 1.65178,
"Molecular Weight": 189.218,
"QED": 0.7298403417648576
} | C10H11N3O | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
O=C(CSc1nc(=O)n2ccccc2n1)Nc1ccccc1F | {
"ESOL (logS)": -5.620554800000001,
"LogP": 1.9593999999999998,
"Molecular Weight": 330.34400000000005,
"QED": 0.7401666819760822
} | C15H11FN4O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(=O)n2ccccc2n1', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(=O)n2ccccc2n1', ['11', '14']]] |
COc1ccc(-c2c(C)nn(-c3ccccc3)c2OC)c(OC)c1 | {
"ESOL (logS)": -7.661473600000002,
"LogP": 3.8735200000000027,
"Molecular Weight": 324.3800000000001,
"QED": 0.7144711593630443
} | C19H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1nc(C)c([16*])c1[14*]', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[9*]n1nc(C)c([16*])c1[14*]', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[9*]n1nc(C)c([16*])c1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[9*]n1nc(C)c([16*])c1[14*]', ['16', '16']]] |
Cc1ccc([C@H](C)Nc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1 | {
"ESOL (logS)": -7.5695228,
"LogP": 2.3604199999999995,
"Molecular Weight": 418.4610000000001,
"QED": 0.3576343839607558
} | C21H22N8O2 | ['[16*]c1ccc(C)cc1', '[4*][C@H]([8*])C', '[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', '[5*]N[5*]', '[15*]C1CC1', '[7*]=C1NC(=O)NC1=O'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1cnn2c([14*])nc([14*])nc12', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[7*]=Cc1cnn2c([14*])nc([14*])nc12', '[7*]=C1NC(=O)NC1=O', ['7', '7']], ['[4*][C@H]([8*])C', '[16*]... |
O=C(NCCCN1CCOCC1)Nc1cc(-n2cccc2)ccc1F | {
"ESOL (logS)": -7.581643199999999,
"LogP": 2.4601999999999995,
"Molecular Weight": 346.40600000000006,
"QED": 0.7902148753081637
} | C18H23FN4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[9*]n1cccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[9*]n1cccc1', '[16*]c1ccc(F)c([16*])c1', ['9', '16']]] |
COc1ccc(C(=O)N2CCC(c3cc4ncccc4cn3)CC2)cc1 | {
"ESOL (logS)": -6.254657600000002,
"LogP": 3.6582000000000026,
"Molecular Weight": 347.4180000000001,
"QED": 0.7254902404103868
} | C21H21N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1cc2ncccc2cn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1cc2ncccc2cn1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
C=CC(=O)N1CCCC(Nc2nc(Nc3ccc(N(C)C(=O)CC)cc3)nc3[nH]cnc23)C1 | {
"ESOL (logS)": -9.0675582,
"LogP": 3.058200000000001,
"Molecular Weight": 448.53100000000023,
"QED": 0.4753502191788239
} | C23H28N8O2 | ['[1*]C(=O)C=C', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[14*]c1nc([14*])c2nc[nH]c2n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[1*]C(=O)CC'] | [['[1*]C(=O)C=C', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)CC', '[5*]N([5*])C', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2nc[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2nc[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '1... |
CC(C)c1cc(N)c2oc(C(=O)NC3CC3)cc(=O)c2c1 | {
"ESOL (logS)": -4.9454562,
"LogP": 2.3908000000000005,
"Molecular Weight": 286.331,
"QED": 0.848297659069597
} | C16H18N2O3 | ['[8*]C(C)C', '[14*]c1cc(=O)c2cc([16*])cc(N)c2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c2cc([16*])cc(N)c2o1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc(=O)c2cc([16*])cc(N)c2o1', ['8', '16']]] |
CCC(O)(CC)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N | {
"ESOL (logS)": -12.652989200000002,
"LogP": 3.4599400000000005,
"Molecular Weight": 508.5850000000002,
"QED": 0.2982672639898428
} | C26H35F3N4O3 | ['[4*]C[C@H]([4*])C(O)(CC)CC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(N)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@H]([4*])C(O)(CC)CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C(O)(CC)CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(N... |
CCOc1ccc2nc(N3CCCC3)c(CCC#N)cc2c1 | {
"ESOL (logS)": -7.432017600000001,
"LogP": 3.6898800000000023,
"Molecular Weight": 295.3859999999999,
"QED": 0.8437977201748339
} | C18H21N3O | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2cc1[16*]', '[5*]N1CCCC1', '[8*]CCC#N'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2cc1[16*]', ['3', '16']], ['[5*]N1CCCC1', '[14*]c1nc2ccc([16*])cc2cc1[16*]', ['5', '14']], ['[8*]CCC#N', '[14*]c1nc2ccc([16*])cc2cc1[16*]', ['8', '16']]] |
COc1cc(/C=C2\COc3ccccc3C2=O)ccc1O | {
"ESOL (logS)": -4.667714000000002,
"LogP": 3.059500000000002,
"Molecular Weight": 282.295,
"QED": 0.8600586754978679
} | C17H14O4 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[7*]=C1COc2ccccc2C1=O'] | [['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc(O)c([16*])c1', '[7*]=C1COc2ccccc2C1=O', ['7', '7']]] |
CCCC1CN(C(=O)c2ccc(-n3cncn3)c(C)c2)CCO1 | {
"ESOL (logS)": -5.815808400000001,
"LogP": 2.2168200000000002,
"Molecular Weight": 314.3890000000001,
"QED": 0.8679786699984496
} | C17H22N4O2 | ['[8*]CCC', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[8*]CCC', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[9*]n1cncn1', '[16*]c1ccc([16*])c(C)c1', ['9', '16']]] |
CC1(C)CN([C@H]2CCCC(C)(C)[C@@H]2O)CCO1 | {
"ESOL (logS)": -3.0957089999999994,
"LogP": 2.0368,
"Molecular Weight": 241.37499999999997,
"QED": 0.7623122789087189
} | C14H27NO2 | ['[5*]N1CCOC(C)(C)C1', '[15*][C@H]1CCCC(C)(C)[C@@H]1O'] | [['[5*]N1CCOC(C)(C)C1', '[15*][C@H]1CCCC(C)(C)[C@@H]1O', ['5', '15']]] |
Cc1occc1C(=O)N(C)Cc1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -5.2351476,
"LogP": 2.631420000000001,
"Molecular Weight": 287.31500000000005,
"QED": 0.870506088430297
} | C16H17NO4 | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
NCCCc1nnc(-c2ccccc2-c2ccccc2)s1 | {
"ESOL (logS)": -7.412490200000002,
"LogP": 3.7634000000000034,
"Molecular Weight": 295.41100000000006,
"QED": 0.7793678533773607
} | C17H17N3S | ['[8*]CCCN', '[14*]c1nnc([14*])s1', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[8*]CCCN', '[14*]c1nnc([14*])s1', ['8', '14']], ['[14*]c1nnc([14*])s1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
COCCN1CCN(C(=O)c2cnn(-c3ccccn3)c2C)CC1=O | {
"ESOL (logS)": -5.592107000000001,
"LogP": 0.5065199999999999,
"Molecular Weight": 343.38700000000017,
"QED": 0.7900042260316026
} | C17H21N5O3 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', ['8', '10']], ['[9*]n1ncc([16*])c1C', '[14*]c1ccccn1', ['9', '14']]] |
COC(=O)C(C)Cc1nc(-c2cccc(OC)c2)cs1 | {
"ESOL (logS)": -7.013795400000001,
"LogP": 3.170300000000002,
"Molecular Weight": 291.372,
"QED": 0.793908360287355
} | C15H17NO3S | ['[3*]OC', '[1*]C(=O)C(C)C[8*]', '[14*]c1csc([14*])n1', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)C(C)C[8*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C(C)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Nc1c(-c2ccncc2)nc2c(Br)cccn12 | {
"ESOL (logS)": -3.7694732,
"LogP": 2.7410000000000005,
"Molecular Weight": 289.13599999999997,
"QED": 0.7490694395079008
} | C12H9BrN4 | ['[14*]c1nc2c(Br)cccn2c1N', '[16*]c1ccncc1'] | [['[14*]c1nc2c(Br)cccn2c1N', '[16*]c1ccncc1', ['14', '16']]] |
CCc1cc(C(O)CC(C)C)c2c(c1)C(C)C(=O)N2 | {
"ESOL (logS)": -6.288446,
"LogP": 3.384100000000002,
"Molecular Weight": 261.36499999999995,
"QED": 0.872536845813218
} | C16H23NO2 | ['[8*]CC', '[16*]c1cc([16*])c2c(c1)C(C)C(=O)N2', '[8*]C(O)CC(C)C'] | [['[8*]CC', '[16*]c1cc([16*])c2c(c1)C(C)C(=O)N2', ['8', '16']], ['[8*]C(O)CC(C)C', '[16*]c1cc([16*])c2c(c1)C(C)C(=O)N2', ['8', '16']]] |
COc1ccc(CCNC(=O)COc2cccc3c2CCC3=O)cc1 | {
"ESOL (logS)": -8.4081582,
"LogP": 2.5618000000000007,
"Molecular Weight": 339.39100000000013,
"QED": 0.8419448291966615
} | C20H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2c1CCC2=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2c1CCC2=O', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Fc1[nH]nnc1-c1ccnc(-c2cn(Cc3cccc(Cl)c3Cl)cn2)c1 | {
"ESOL (logS)": -7.4785422000000015,
"LogP": 4.224400000000002,
"Molecular Weight": 389.22100000000006,
"QED": 0.5672858402836295
} | C17H11Cl2FN6 | ['[14*]c1nn[nH]c1F', '[14*]c1cc([16*])ccn1', '[9*]n1cnc([14*])c1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1Cl'] | [['[8*]C[8*]', '[9*]n1cnc([14*])c1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1Cl', ['8', '16']], ['[14*]c1cc([16*])ccn1', '[9*]n1cnc([14*])c1', ['14', '14']], ['[14*]c1nn[nH]c1F', '[14*]c1cc([16*])ccn1', ['14', '16']]] |
CN(C)C(=O)[C@H]1CC[C@@H](CNC(=O)NC2CC[NH+](CC3CCCC3)CC2)O1 | {
"ESOL (logS)": -6.3496612000000034,
"LogP": 0.1589000000000036,
"Molecular Weight": 381.5410000000003,
"QED": 0.613542925986698
} | C20H37N4O3+ | ['[5*]N(C)C', '[1*]C([6*])=O', '[13*][C@@H]1CC[C@H]([13*])O1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', '[4*]C[8*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1CC[C@H]... |
O=C(NC1CCN(C2CCCCC2)C1=O)C1Cc2ccccc2CN1 | {
"ESOL (logS)": -4.949961999999998,
"LogP": 1.7506999999999986,
"Molecular Weight": 341.455,
"QED": 0.8804804024968708
} | C20H27N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[10*]N1CCC([15*])C1=O', '[15*]C1CCCCC1', '[13*]C1Cc2ccccc2CN1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1CCC([15*])C1=O', ['5', '15']], ['[1*]C([6*])=O', '[13*]C1Cc2ccccc2CN1', ['6', '13']], ['[10*]N1CCC([15*])C1=O', '[15*]C1CCCCC1', ['10', '15']]] |
Cc1nnc(-n2nccc2-c2ccc(Cl)cc2Cl)n1N | {
"ESOL (logS)": -4.324478600000001,
"LogP": 2.4598199999999997,
"Molecular Weight": 309.16,
"QED": 0.7379293345340809
} | C12H10Cl2N6 | ['[14*]c1nnc(C)n1N', '[9*]n1nccc1[14*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[9*]n1nccc1[14*]', '[14*]c1nnc(C)n1N', ['9', '14']], ['[9*]n1nccc1[14*]', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']]] |
Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)c3)ccc21 | {
"ESOL (logS)": -4.9673474,
"LogP": 2.0713999999999997,
"Molecular Weight": 322.31700000000006,
"QED": 0.8001987846670842
} | C14H11FN2O4S | ['[12*]S(=O)(=O)c1ccc2c(c1)oc(=O)n2C', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)oc(=O)n2C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']]] |
Cc1ccccc1CNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl | {
"ESOL (logS)": -8.214571600000001,
"LogP": 2.7944200000000015,
"Molecular Weight": 403.8850000000001,
"QED": 0.7792675433635341
} | C21H23ClFN3O2 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
CCCN1C(=O)c2ccccc2C1(OCc1ccc(C(C)(C)C)cc1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -11.285993200000005,
"LogP": 6.921200000000007,
"Molecular Weight": 448.0060000000001,
"QED": 0.40999811829127814
} | C28H30ClNO2 | ['[8*]CCC', '[4*]C1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1[10*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[3*]O[3*]', '[4*]C1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1[10*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[8*]CCC', '[4*]C1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1[10*]', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(O)C1CCCN(CCO/C=C\c2cc(F)ccc2Cc2cccc(F)c2)C1 | {
"ESOL (logS)": -10.718893600000003,
"LogP": 4.339500000000004,
"Molecular Weight": 401.45300000000015,
"QED": 0.5281515430398132
} | C23H25F2NO3 | ['[6*]C(=O)O', '[5*]N1CCCC([15*])C1', '[4*]CC[4*]', '[3*]O/C=C\\c1cc(F)ccc1[16*]', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[3*]O/C=C\\c1cc(F)ccc1[16*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[8*]C[8*]', '[3*]O/C=C\\c1cc(F)ccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1nc(CC2CCN(C(=O)CN3CCCCCC3=O)CC2)no1 | {
"ESOL (logS)": -5.5272876,
"LogP": 1.5617199999999996,
"Molecular Weight": 334.4200000000001,
"QED": 0.8347213586437618
} | C17H26N4O3 | ['[14*]c1noc(C)n1', '[8*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[10*]N1CCCCCC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CCCCCC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
O=c1c(/C=N/Nc2nc(N3CCOCC3)c3ccsc3n2)coc2ccc(Cl)cc12 | {
"ESOL (logS)": -7.232011000000001,
"LogP": 3.7337000000000025,
"Molecular Weight": 441.90000000000003,
"QED": 0.3806430736469298
} | C20H16ClN5O3S | ['[14*]c1nc(N/N=C/c2coc3ccc(Cl)cc3c2=O)nc2sccc12', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[14*]c1nc(N/N=C/c2coc3ccc(Cl)cc3c2=O)nc2sccc12', ['5', '14']]] |
COC(=O)[C@H](CC1CCCCC1)NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3/C(=N\O)C[C@H]21 | {
"ESOL (logS)": -10.730599400000006,
"LogP": 6.084300000000006,
"Molecular Weight": 496.6920000000003,
"QED": 0.28358966010687153
} | C30H44N2O4 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@]1(C)CCC[C@]2(C)c3ccc([16*])cc3/C(=N\\O)C[C@@H]12', '[8*]C(C)C'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@]1(C)CCC[C@]2(C)c3ccc([16*])cc3/C(=N\\O)C[C@@H]12', ['6', '15']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[8*]C(C... |
Cc1cc(C(=O)N/N=C/c2cccnc2)c(C)o1 | {
"ESOL (logS)": -4.5331134,
"LogP": 2.05534,
"Molecular Weight": 243.26600000000002,
"QED": 0.6623353036303699
} | C13H13N3O2 | ['[16*]c1cc(C)oc1C', '[6*]C(=O)N/N=C/c1cccnc1'] | [['[6*]C(=O)N/N=C/c1cccnc1', '[16*]c1cc(C)oc1C', ['6', '16']]] |
COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cnn(C)c1 | {
"ESOL (logS)": -6.127019799999999,
"LogP": 0.48269999999999974,
"Molecular Weight": 323.374,
"QED": 0.781118727512736
} | C14H17N3O4S | ['[3*]OC', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1'] | [['[1*]C(=O)C([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nn(C)c(C)c1C(=O)Nc1ccc(-n2ccnc2C)cc1 | {
"ESOL (logS)": -5.3356294,
"LogP": 2.783360000000001,
"Molecular Weight": 309.37300000000005,
"QED": 0.808844441189758
} | C17H19N5O | ['[16*]c1c(C)nn(C)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)nn(C)c1C', ['6', '16']], ['[9*]n1ccnc1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cccn1C(C)C | {
"ESOL (logS)": -5.997528000000001,
"LogP": 2.1800000000000006,
"Molecular Weight": 347.44,
"QED": 0.9213656595601372
} | C17H21N3O3S | ['[5*]NC', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', '[1*]C([6*])=O', '[9*]n1cccc1[14*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', ['1', '5']], ['[5*]NC', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[1*]C([6*])=O', '[9*]n1cccc1[14*]', ['6', '14']], ['[8*]C(C)C', '[9*]n1cccc1[14*]', ['8', '9']]] |
O=S(=O)(Nc1cc(Cl)ccc1Cn1cncn1)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -8.308833000000002,
"LogP": 4.087400000000002,
"Molecular Weight": 417.70500000000015,
"QED": 0.678169488862286
} | C15H11Cl3N4O2S | ['[12*]S(=O)(=O)c1ccc(Cl)c(Cl)c1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[8*]C[8*]', '[9*]n1cncn1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c(Cl)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
NC(=O)C1CCN(C(=O)C[C@H]2CCS(=O)(=O)C2)CC1 | {
"ESOL (logS)": -3.2250008000000006,
"LogP": -0.4648999999999994,
"Molecular Weight": 288.3690000000001,
"QED": 0.7591724721041908
} | C12H20N2O4S | ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[15*][C@H]1CCS(=O)(=O)C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[15*][C@H]1CCS(=O)(=O)C1', ['8', '15']]] |
CC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(C)=O)n2c(C)nnc2S1 | {
"ESOL (logS)": -5.046989,
"LogP": 2.0427199999999996,
"Molecular Weight": 359.367,
"QED": 0.6087549046495754
} | C15H13N5O4S | ['CC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(C)=O)n2c(C)nnc2S1'] | [] |
COc1ccc(-c2noc(-c3c[nH]c(C)cc3=O)n2)cn1 | {
"ESOL (logS)": -4.4969746,
"LogP": 1.8039199999999993,
"Molecular Weight": 284.275,
"QED": 0.787814376125645
} | C14H12N4O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[14*]c1noc([14*])n1', '[16*]c1c[nH]c(C)cc1=O'] | [['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccc([16*])cn1', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1c[nH]c(C)cc1=O', ['14', '16']]] |
COc1ccccc1OC(=O)c1cccc2ncccc12 | {
"ESOL (logS)": -5.709067000000001,
"LogP": 3.462600000000002,
"Molecular Weight": 279.295,
"QED": 0.5438895751856768
} | C17H13NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc2ncccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2ncccc12', ['6', '16']]] |
COc1ccc2ccccc2c1CNC1CC[NH+](CCN(C)C)CC1 | {
"ESOL (logS)": -7.788090400000001,
"LogP": 1.5469000000000004,
"Molecular Weight": 342.5070000000002,
"QED": 0.7998899097841909
} | C21H32N3O+ | ['[3*]OC', '[16*]c1ccc2ccccc2c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', '[4*]CC[4*]', '[5*]N(C)C'] | [['[3*]OC', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1[16*]', ['8', '16']]] |
O=C(NCC1CCC1)c1cc(Cl)c2c(c1)OCCO2 | {
"ESOL (logS)": -5.2066748,
"LogP": 2.6411000000000007,
"Molecular Weight": 281.73900000000003,
"QED": 0.926454349831378
} | C14H16ClNO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC1', '[16*]c1cc(Cl)c2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCCO2', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']]] |
CC1COCCN1C(=O)c1cc(Br)cn1C | {
"ESOL (logS)": -3.2009284000000005,
"LogP": 1.6485,
"Molecular Weight": 287.15700000000004,
"QED": 0.7868357562773638
} | C11H15BrN2O2 | ['[5*]N1CCOCC1C', '[1*]C([6*])=O', '[14*]c1cc(Br)cn1C'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Br)cn1C', ['6', '14']]] |
C[C@@H](NC(=O)Nc1ccc2c(Cl)c(OCCBr)oc(=O)c2c1)c1cccc2ccccc12 | {
"ESOL (logS)": -11.023184200000003,
"LogP": 6.256000000000005,
"Molecular Weight": 515.791,
"QED": 0.2972122714060407
} | C24H20BrClN2O4 | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1oc(=O)c2cc([16*])ccc2c1Cl', '[3*]O[3*]', '[4*]CCBr', '[16*]c1cccc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCBr', ['3', '4']], ['[3*]O[3*]', '[14*]c1oc(=O)c2cc([16*])ccc2c1Cl', ['3', '14']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1oc(=O)c2cc([16*])ccc2c1Cl', ['5', '16']], ['[4*][C@@H]([8*... |
O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2ccc(O)cc2)c1)N1CCOCC1 | {
"ESOL (logS)": -7.270568200000001,
"LogP": 2.3870000000000005,
"Molecular Weight": 454.9610000000003,
"QED": 0.36179330808139315
} | C18H19ClN4O4S2 | ['[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[5*]NC(=S)N/N=C/c1ccc(O)cc1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[5*]NC(=S)N/N=C/c1ccc(O)cc1', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '16']]] |
O=C(Cc1ccsc1)Nc1ccccc1C(=O)N1CCCCC1 | {
"ESOL (logS)": -6.8122114000000025,
"LogP": 3.5554000000000023,
"Molecular Weight": 328.4370000000002,
"QED": 0.9328159393123315
} | C18H20N2O2S | ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
COCC[C@@H](C)[NH2+]C[C@@H](O)c1c(Cl)cccc1Cl | {
"ESOL (logS)": -7.8435027999999996,
"LogP": 2.0152,
"Molecular Weight": 293.21400000000006,
"QED": 0.8076323554392689
} | C13H20Cl2NO2+ | ['[3*]OC', '[4*]CC[C@H]([4*])C', '[5*][NH2+][5*]', '[4*]C[C@H]([8*])O', '[16*]c1c(Cl)cccc1Cl'] | [['[3*]OC', '[4*]CC[C@H]([4*])C', ['3', '4']], ['[4*]CC[C@H]([4*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[C@H]([8*])O', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[C@H]([8*])O', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
O=C(CCC(=O)N(Cc1cccc(F)c1)C1CC1)N1CCOCC1 | {
"ESOL (logS)": -7.3873152000000015,
"LogP": 1.9557,
"Molecular Weight": 334.3910000000002,
"QED": 0.7989739302142862
} | C18H23FN2O3 | ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[15*]C1CC1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O | {
"ESOL (logS)": -39.049195099999984,
"LogP": -0.4573900000000249,
"Molecular Weight": 1414.7340000000002,
"QED": 0.013067440873280295
} | C69H103N23O10 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc... | [['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCCCN', '[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[... |
CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(Cl)c(OC)c4)c(-c4ccncc4)nn13)C2 | {
"ESOL (logS)": -10.061641400000006,
"LogP": 5.987200000000007,
"Molecular Weight": 518.0170000000002,
"QED": 0.3233371037714525
} | C28H28ClN5O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1C2CCC1CC([15*])C2', '[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*]c1ccc(Cl)c([16*])c1', '[3*]OC', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1C2CCC1CC([15*])C2', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc(Cl)c([16*])c1', ['3', '16']], ['[14*]c1nn2c([14*])ccnc2c1[16*]', '[5*]N1C2CCC1CC([15*])C2', ['14', '15']], ['[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*]c1ccncc1'... |
Cc1cn2cc(NC(=O)c3ccc(N4CCN[C@H](C)C4)cc3F)ncc2n1 | {
"ESOL (logS)": -5.2193278,
"LogP": 2.22722,
"Molecular Weight": 368.41600000000005,
"QED": 0.7416047978335457
} | C19H21FN6O | ['[14*]c1cn2cc(C)nc2cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[5*]N1CCN[C@H](C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cn2cc(C)nc2cn1', ['5', '14']], ['[5*]N1CCN[C@H](C)C1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']]] |
CCSc1nnc(NC(=O)c2nn(C)c(=O)c3ccccc23)s1 | {
"ESOL (logS)": -5.714094,
"LogP": 2.1493,
"Molecular Weight": 347.425,
"QED": 0.5744225438019651
} | C14H13N5O2S2 | ['[4*]CC', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nn(C)c(=O)c2ccccc12', ['6', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CCN(C(=O)c1cc(Cl)ccc1O)C1CCC([NH3+])CC1 | {
"ESOL (logS)": -4.9407011999999995,
"LogP": 2.0607999999999995,
"Molecular Weight": 297.80600000000004,
"QED": 0.8965111767432252
} | C15H22ClN2O2+ | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1O', '[15*]C1CCC([NH3+])CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCC([NH3+])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1O', ['6', '16']]] |
O=C(Nc1cn[nH]c1)c1ccc(Sc2ccccn2)cc1 | {
"ESOL (logS)": -6.262567000000001,
"LogP": 3.2082000000000006,
"Molecular Weight": 296.355,
"QED": 0.7752829907280452
} | C15H12N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cn[nH]c1', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Cc1noc(C)c1CN1CC[C@H]2OCC[C@@H](C(=O)NCC3CC3)[C@@H]2C1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -7.560284400000002,
"LogP": 2.6779400000000004,
"Molecular Weight": 461.48100000000017,
"QED": 0.6947034911080613
} | C21H30F3N3O5 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N1CC[C@H]2OCC[C@@H]([15*])[C@@H]2C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC[C@H]2OCC[C@@H]([15*])[C@@H]2C1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC[C@H]2OCC[C@@H]([15*])[C@@H]2C1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCOCCc1nc(-c2ccc(N(C)CC)cc2)no1 | {
"ESOL (logS)": -8.1433534,
"LogP": 2.771700000000001,
"Molecular Weight": 275.35200000000003,
"QED": 0.7272104093807602
} | C15H21N3O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', '[5*]N([5*])C', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cn1cnc(N)c2ncnc1-2 | {
"ESOL (logS)": -0.3039463999999997,
"LogP": -0.1029000000000001,
"Molecular Weight": 149.15699999999998,
"QED": 0.56733716665046
} | C6H7N5 | ['Cn1cnc(N)c2ncnc1-2'] | [] |
CC(C)N1CC(C(=O)NCCn2cc(Cl)cn2)CC1=O | {
"ESOL (logS)": -5.6354468,
"LogP": 0.9096000000000004,
"Molecular Weight": 298.77400000000006,
"QED": 0.8784428779271934
} | C13H19ClN4O2 | ['[8*]C(C)C', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cc(Cl)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[4*]CC[8*]', '[9*]n1cc(Cl)cn1', ['8', '9']], ['[8*]C(C)C', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
N#Cc1cccc(Nc2nc3cc(C#N)ccc3[nH]2)c1 | {
"ESOL (logS)": -4.4528982,
"LogP": 3.04986,
"Molecular Weight": 259.272,
"QED": 0.7398447410027102
} | C15H9N5 | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[14*]c1nc2cc(C#N)ccc2[nH]1'] | [['[5*]N[5*]', '[14*]c1nc2cc(C#N)ccc2[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
COc1ccccc1NC(=O)Cn1cnc(C#N)n1 | {
"ESOL (logS)": -4.435129,
"LogP": 0.7970799999999998,
"Molecular Weight": 257.253,
"QED": 0.8738784375937791
} | C12H11N5O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc(C#N)n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc(C#N)n1', ['8', '9']]] |
CC(=O)c1c(C)[nH]c(C(=O)N(C)CCOCC2CC2)c1C | {
"ESOL (logS)": -8.038376,
"LogP": 2.3327400000000003,
"Molecular Weight": 292.379,
"QED": 0.6195130471471786
} | C16H24N2O3 | ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1'... |
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