smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C=CC[C@@]12C=C(OC)C(=O)C=C1O[C@H](c1ccc3c(c1)OCO3)[C@H]2C | {
"ESOL (logS)": -6.900048000000003,
"LogP": 3.682100000000003,
"Molecular Weight": 340.37500000000006,
"QED": 0.7827372415174836
} | C20H20O5 | ['[8*]CC=C', '[13*][C@H]1OC2=CC(=O)C(OC)=C[C@@]2([15*])[C@@H]1C', '[16*]c1ccc2c(c1)OCO2'] | [['[8*]CC=C', '[13*][C@H]1OC2=CC(=O)C(OC)=C[C@@]2([15*])[C@@H]1C', ['8', '15']], ['[13*][C@H]1OC2=CC(=O)C(OC)=C[C@@]2([15*])[C@@H]1C', '[16*]c1ccc2c(c1)OCO2', ['13', '16']]] |
CC(C)n1nccc1NC(=O)c1ccc(Cl)c(N)c1 | {
"ESOL (logS)": -5.2519035999999995,
"LogP": 2.9519,
"Molecular Weight": 278.743,
"QED": 0.8479535330336777
} | C13H15ClN4O | ['[8*]C(C)C', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(N)c1', ['6', '16']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']]] |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@]3(C)COC1C[C@H](N)[C@](C)(O)[C@H](C)O1.Cl | {
"ESOL (logS)": -14.043188999999998,
"LogP": 1.4183000000000001,
"Molecular Weight": 829.3000000000001,
"QED": 0.04226246400448505
} | C40H49ClN4O13 | ['[3*]OC', '[4*]C[C@@]1(C)C[C@](O)(/C(CO)=N/NC(=O)CCCCC[8*])Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', '[10*]N1C(=O)C=CC1=O', '[3*]O[3*]', '[13*]C1C[C@H](N)[C@](C)(O)[C@H](C)O1', 'Cl'] | [['[3*]O[3*]', '[4*]C[C@@]1(C)C[C@](O)(/C(CO)=N/NC(=O)CCCCC[8*])Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', ['3', '4']], ['[3*]O[3*]', '[13*]C1C[C@H](N)[C@](C)(O)[C@H](C)O1', ['3', '13']], ['[3*]OC', '[4*]C[C@@]1(C)C[C@](O)(/C(CO)=N/NC(=O)CCCCC[8*])Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', ['3', '16']], ['[4*]C[C... |
O=C(Cc1c[nH]c2ccccc12)NCc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.772918600000001,
"LogP": 3.680200000000002,
"Molecular Weight": 298.773,
"QED": 0.75804844619239
} | C17H15ClN2O | ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
NCC[C@H]1CCO[C@@H](c2ccccc2)O1 | {
"ESOL (logS)": -4.2399776,
"LogP": 1.8395000000000004,
"Molecular Weight": 207.27300000000002,
"QED": 0.8221317232329266
} | C12H17NO2 | ['[8*]CCN', '[13*][C@@H]1OCC[C@H]([13*])O1', '[16*]c1ccccc1'] | [['[8*]CCN', '[13*][C@@H]1OCC[C@H]([13*])O1', ['8', '13']], ['[13*][C@@H]1OCC[C@H]([13*])O1', '[16*]c1ccccc1', ['13', '16']]] |
O=S(=O)(c1cccc(F)c1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1 | {
"ESOL (logS)": -8.561816000000004,
"LogP": 4.201300000000003,
"Molecular Weight": 446.9350000000001,
"QED": 0.6352705445959502
} | C21H20ClFN4O2S | ['[12*]S(=O)(=O)c1cccc(F)c1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=C1CN(C(=O)CCCOc2ccc(F)cc2)c2ccccc2N1 | {
"ESOL (logS)": -7.1828266,
"LogP": 2.9700000000000006,
"Molecular Weight": 328.343,
"QED": 0.8586148393016191
} | C18H17FN2O3 | ['[5*]N1CC(=O)Nc2ccccc21', '[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CCC[4*]', '[5*]N1CC(=O)Nc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']]] |
Fc1cccc(-c2noc(-c3ccc(NCC4CCCO4)nc3)n2)c1 | {
"ESOL (logS)": -7.4112376000000015,
"LogP": 3.5286000000000017,
"Molecular Weight": 340.35800000000006,
"QED": 0.7658860629749529
} | C18H17FN4O2 | ['[16*]c1cccc(F)c1', '[14*]c1noc([14*])n1', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[14*]c1noc([14*])n1', '[16*]c1cccc(F)c1', ['14', '16']], ['[14*]c1noc([14*])n1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
CCC1CN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)CC2)c2cc(C)ccc2O1 | {
"ESOL (logS)": -10.596346400000005,
"LogP": 5.2058400000000065,
"Molecular Weight": 553.6560000000003,
"QED": 0.4163954198993483
} | C29H32FN3O5S | ['[8*]CC', '[5*]N1CC([13*])Oc2ccc(C)cc21', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[7*]=Cc1onc(C)c1S([12*])(=O)=O', '[7*]=Cc1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CC([13*])Oc2ccc(C)cc21', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[7*]=Cc1onc(C)c1S([12*])(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[7*]=Cc1onc(C)c1S([12*])(=O)=O', '[7*]=Cc1ccccc1F', ['7', '7']], ['[8*]CC', '[5*]N1CC([13*])Oc2ccc(C)cc21', ['8', '13']]] |
Oc1c(-c2ncc(C(F)(F)F)cc2Cl)cnc2ccc(Cl)cc12 | {
"ESOL (logS)": -5.899270800000002,
"LogP": 5.328000000000002,
"Molecular Weight": 359.13400000000007,
"QED": 0.6390353317214865
} | C15H7Cl2F3N2O | ['[16*]c1cnc2ccc(Cl)cc2c1O', '[14*]c1ncc([16*])cc1Cl', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1ncc([16*])cc1Cl', ['8', '16']], ['[14*]c1ncc([16*])cc1Cl', '[16*]c1cnc2ccc(Cl)cc2c1O', ['14', '16']]] |
Cc1ccc(C(N)=O)cc1NC(=O)CCNC(N)=O | {
"ESOL (logS)": -4.773783600000001,
"LogP": 0.09082000000000029,
"Molecular Weight": 264.285,
"QED": 0.6013472331389829
} | C12H16N4O3 | ['[16*]c1ccc(C)c([16*])c1', '[6*]C(N)=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
O=C(Cn1cnc([N+](=O)[O-])n1)NCCO | {
"ESOL (logS)": -3.2057718000000004,
"LogP": -1.7051999999999992,
"Molecular Weight": 215.16899999999998,
"QED": 0.44514445897895766
} | C6H9N5O4 | ['[1*]C(=O)C[8*]', '[9*]n1cnc([N+](=O)[O-])n1', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc([N+](=O)[O-])n1', ['8', '9']]] |
O=C(c1ccc(O)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1 | {
"ESOL (logS)": -5.465983800000001,
"LogP": 2.8329000000000013,
"Molecular Weight": 325.3640000000001,
"QED": 0.8507597596039637
} | C19H19NO4 | ['[6*]C([6*])=O', '[16*]c1ccc(O)cc1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[6*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(O)c1', ['6', '16']]] |
CCCN(CC)S(=O)(=O)c1cc(Br)cnc1NC | {
"ESOL (logS)": -7.487813,
"LogP": 2.3064,
"Molecular Weight": 336.25500000000005,
"QED": 0.8659230071101272
} | C11H18BrN3O2S | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1cc(Br)cnc1[14*]', '[5*]NC'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cc(Br)cnc1[14*]', ['5', '12']], ['[5*]NC', '[12*]S(=O)(=O)c1cc(Br)cnc1[14*]', ['5', '14']]] |
c1ccc2c(c1)nc(NCC1CCCO1)c1nccn12 | {
"ESOL (logS)": -4.885826,
"LogP": 2.4734,
"Molecular Weight": 268.31999999999994,
"QED": 0.7925395150202996
} | C15H16N4O | ['[14*]c1nc2ccccc2n2ccnc12', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2n2ccnc12', ['5', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1 | {
"ESOL (logS)": -5.0772066,
"LogP": 3.6697000000000015,
"Molecular Weight": 286.338,
"QED": 0.6114003868799652
} | C18H14N4 | ['[16*]c1ccnc(N)c1', '[9*]n1cc([16*])c2ccncc21', '[16*]c1ccccc1'] | [['[9*]n1cc([16*])c2ccncc21', '[16*]c1ccccc1', ['9', '16']], ['[16*]c1ccnc(N)c1', '[9*]n1cc([16*])c2ccncc21', ['16', '16']]] |
[NH3+]CCOCCN1CCS(=O)CC1 | {
"ESOL (logS)": -3.496173800000002,
"LogP": -1.6907999999999965,
"Molecular Weight": 207.319,
"QED": 0.5473033776583727
} | C8H19N2O2S+ | ['[4*]CC[NH3+]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCS(=O)CC1'] | [['[3*]O[3*]', '[4*]CC[NH3+]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCS(=O)CC1', ['4', '5']]] |
NC(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 | {
"ESOL (logS)": -6.447559000000001,
"LogP": 2.834600000000001,
"Molecular Weight": 364.15500000000003,
"QED": 0.29509447061612243
} | C14H10BrN3O4 | ['[3*]ON=C(N)c1ccc(Br)cc1', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[3*]ON=C(N)c1ccc(Br)cc1', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']]] |
O=C(NCCCc1nc2ccccc2s1)Nc1ccncc1 | {
"ESOL (logS)": -7.251595600000002,
"LogP": 3.4456000000000016,
"Molecular Weight": 312.3980000000001,
"QED": 0.7091507597509941
} | C16H16N4OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1nc2ccccc2s1', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[4*]CCC[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
COc1ncccc1C(=O)N(C)CCOc1cc(C)cc(C)c1 | {
"ESOL (logS)": -7.7657522,
"LogP": 2.858040000000001,
"Molecular Weight": 314.385,
"QED": 0.822511700670215
} | C18H22N2O3 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
O=c1nc(SCc2ccncc2)c2c(n1CCO)CCC2 | {
"ESOL (logS)": -5.848307400000001,
"LogP": 1.4116,
"Molecular Weight": 303.3870000000001,
"QED": 0.6680158637270164
} | C15H17N3O2S | ['[9*]n1c2c(c([14*])nc1=O)CCC2', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccncc1', '[8*]CCO'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CCO', '[9*]n1c2c(c([14*])nc1=O)CCC2', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c2c(c([14*])nc1=O)CCC2', ['11', '14']]] |
COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCC[C@H](NS(C)(=O)=O)C4)n3)cc2CC1 | {
"ESOL (logS)": -11.028765600000002,
"LogP": 3.1929000000000016,
"Molecular Weight": 523.1030000000003,
"QED": 0.4605251857071597
} | C24H35ClN6O3S | ['[3*]OC', '[4*]CC[4*]', '[5*]N1CCc2ccc([16*])cc2CC1', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[15*][C@@H]1CCC[C@H]([15*])C1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCc2ccc([16*])cc2CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc2CC1', ['5', '16']], ['[5*]... |
CC(C)OCc1cccc(CNC(=O)c2cccc(C(N)=O)c2)c1 | {
"ESOL (logS)": -8.3771702,
"LogP": 2.6405000000000003,
"Molecular Weight": 326.3960000000001,
"QED": 0.8204644977254562
} | C19H22N2O3 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '1... |
COc1ccc(CNCC(O)COc2cccc3c2OC(C)(C)C3)cc1 | {
"ESOL (logS)": -9.365256000000002,
"LogP": 2.938200000000001,
"Molecular Weight": 357.45000000000016,
"QED": 0.7606618046648911
} | C21H27NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2c1OC(C)(C)C2'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2c1OC(C)(C)C2', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3cccs3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O | {
"ESOL (logS)": -18.559670600000004,
"LogP": 1.738100000000006,
"Molecular Weight": 1531.3980000000004,
"QED": 0.06959651295932583
} | C70H77Cl2N9O24S | ['[1*]C(=O)[C@H](N)CC(C)C', '[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([15*])[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2[16*])Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)O)NC2=O', '[8*]CC(N)=O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[8*]CO', '[3*... | [['[1*]C(=O)[C@H](N)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1C[C@@]([15*])(C)[C@H](O)[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13... |
CC(C)CN1CCn2c1nc1c2c(=O)n(CC(C)C)c(=O)n1C | {
"ESOL (logS)": -4.966416799999999,
"LogP": 1.0287,
"Molecular Weight": 319.40900000000005,
"QED": 0.8441267490158022
} | C16H25N5O2 | ['[4*]CC(C)C', '[5*]N1CCn2c1nc1c2c(=O)n([9*])c(=O)n1C', '[8*]CC(C)C'] | [['[4*]CC(C)C', '[5*]N1CCn2c1nc1c2c(=O)n([9*])c(=O)n1C', ['4', '5']], ['[8*]CC(C)C', '[5*]N1CCn2c1nc1c2c(=O)n([9*])c(=O)n1C', ['8', '9']]] |
CCCCCCCCCC[N+](C)(C)CCN(C)CC[N+](C)(C)CCCCCCCCCC | {
"ESOL (logS)": -24.992344000000006,
"LogP": 7.352400000000008,
"Molecular Weight": 455.86000000000047,
"QED": 0.1085436855760697
} | C29H65N3+2 | ['[4*]CCCCCCCCCC', '[5*][N+]([5*])(C)C', '[4*]CC[4*]', '[5*]N([5*])C', '[4*]CC[4*]', '[5*][N+]([5*])(C)C', '[4*]CCCCCCCCCC'] | [['[4*]CCCCCCCCCC', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CCCCCCCCCC', '[5*][N+]([5*])(C)C', ['4', '5']]] |
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C[C@H]([C@@]1(C)COC(=O)O1)O2 | {
"ESOL (logS)": -6.104927800000004,
"LogP": 4.082500000000003,
"Molecular Weight": 431.4440000000003,
"QED": 0.3516579442614606
} | C25H21NO6 | ['[3*]OC', '[16*]c1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C[C@H]([C@@]1(C)COC(=O)O1)O2'] | [['[3*]OC', '[16*]c1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C[C@H]([C@@]1(C)COC(=O)O1)O2', ['3', '16']]] |
CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn([C@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)nn2)ccc2ccccc12.Cl | {
"ESOL (logS)": -21.186435100000008,
"LogP": 7.840470000000009,
"Molecular Weight": 734.3450000000003,
"QED": 0.042547108879113754
} | C42H48ClN7O3 | ['[4*]CCC(C)C', '[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', '[16*]c1ccc2ccccc2c1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[1*]C(=O)[C@H]([8*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', 'Cl'] | [['[1*]C(=O)[C@H]([8*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[1*]C(=O)[C@H]([8*])CCC[4*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]C... |
Cc1cccc(C)c1NC(=O)c1nccc2c(N)c(Cl)ccc12 | {
"ESOL (logS)": -5.743864000000002,
"LogP": 4.339540000000002,
"Molecular Weight": 325.79900000000004,
"QED": 0.6885871891296892
} | C18H16ClN3O | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccc2c(N)c(Cl)ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nccc2c(N)c(Cl)ccc12', ['6', '14']]] |
Cc1ccc(C(=O)CCNc2cccc(F)c2)cc1N | {
"ESOL (logS)": -7.041171200000001,
"LogP": 3.4012200000000012,
"Molecular Weight": 272.32300000000004,
"QED": 0.6475919774364949
} | C16H17FN2O | ['[16*]c1ccc(C)c(N)c1', '[4*]CCC([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[4*]CCC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[4*]CCC([6*])=O', '[16*]c1ccc(C)c(N)c1', ['6', '16']]] |
CC(C)CCCNC(=O)N[C@H]1CCCc2ccccc21 | {
"ESOL (logS)": -7.436951600000002,
"LogP": 3.799400000000002,
"Molecular Weight": 274.408,
"QED": 0.7878309977324174
} | C17H26N2O | ['[4*]CCCC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[C@H]1CCCc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[C@H]1CCCc2ccccc21', ['1', '5']], ['[4*]CCCC(C)C', '[5*]N[5*]', ['4', '5']]] |
CN(C)CCC(=O)c1ccc(OCc2ccccc2)c(O)c1 | {
"ESOL (logS)": -8.502622,
"LogP": 3.1056000000000017,
"Molecular Weight": 299.37,
"QED": 0.7981649329164385
} | C18H21NO3 | ['[5*]N(C)C', '[4*]CCC([6*])=O', '[16*]c1ccc([16*])c(O)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]CCC([6*])=O', '[5*]N(C)C', ['4', '5']], ['[4*]CCC([6*])=O', '[16*]c1ccc([16*])c(O)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COCc1ccccc1NC(=O)c1cnn(-c2ccncc2)c1C | {
"ESOL (logS)": -7.0165662000000015,
"LogP": 2.974420000000001,
"Molecular Weight": 322.36800000000005,
"QED": 0.7838754771486718
} | C18H18N4O2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
CC(C)c1cc(C(F)(F)F)n2nc(C3CCN(C(=O)C4CC4)CC3)cc2n1 | {
"ESOL (logS)": -6.666691800000002,
"LogP": 3.9875000000000034,
"Molecular Weight": 380.4140000000002,
"QED": 0.8091431149603538
} | C19H23F3N4O | ['[8*]C(C)C', '[14*]c1cc([14*])n2nc([14*])cc2n1', '[8*]C(F)(F)F', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]C(C)C', '[14*]c1cc([14*])n2nc([14*])cc2n1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])n2nc([14*])cc2n1', ['8', '14']], ['[14*]c1cc([14*])n2nc([14*])cc2n1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
COc1ccccc1N1CCN(Cc2cn3c(O)nc4ccccc4c3n2)CC1 | {
"ESOL (logS)": -6.525552800000002,
"LogP": 2.9189000000000007,
"Molecular Weight": 389.4590000000001,
"QED": 0.5789768496571517
} | C22H23N5O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cn2c(O)nc3ccccc3c2n1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1cn2c(O)nc3ccccc3c2n1', ['8', '14']]] |
O=C(CC1CCCO1)N1CCCC1Cn1cccn1 | {
"ESOL (logS)": -5.0779302,
"LogP": 1.4431999999999998,
"Molecular Weight": 263.341,
"QED": 0.8256278063460859
} | C14H21N3O2 | ['[1*]C(=O)C[8*]', '[13*]C1CCCO1', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
Nc1ccc(S(=O)NCCc2ccccc2)cc1 | {
"ESOL (logS)": -6.2281754000000005,
"LogP": 2.1237000000000004,
"Molecular Weight": 260.362,
"QED": 0.8091083650960824
} | C14H16N2OS | ['[5*]NS(=O)c1ccc(N)cc1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]NS(=O)c1ccc(N)cc1', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(F)c(N2CCCC(NC(=O)c3ccncc3F)C2)c1 | {
"ESOL (logS)": -5.782691800000002,
"LogP": 3.067020000000001,
"Molecular Weight": 331.3660000000001,
"QED": 0.9400727457474264
} | C18H19F2N3O | ['[16*]c1cc(C)ccc1F', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[16*]c1cc(C)ccc1F', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccncc1F', ['6', '16']]] |
CCOC(=O)c1csc2nnc(-c3ccccc3O)n12 | {
"ESOL (logS)": -4.800022200000001,
"LogP": 2.3401,
"Molecular Weight": 289.31600000000003,
"QED": 0.7488334094005692
} | C13H11N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1csc2nnc([14*])n12', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1csc2nnc([14*])n12', ['6', '14']], ['[14*]c1csc2nnc([14*])n12', '[16*]c1ccccc1O', ['14', '16']]] |
C[C@H]([NH2+][C@H]1CCOC2(CCSCC2)C1)c1ccc(Br)cc1 | {
"ESOL (logS)": -6.380985800000001,
"LogP": 3.5183000000000026,
"Molecular Weight": 371.364,
"QED": 0.8799502357371194
} | C17H25BrNOS+ | ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', '[15*][C@H]1CCOC2(CCSCC2)C1', '[16*]c1ccc(Br)cc1'] | [['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@H]1CCOC2(CCSCC2)C1', ['5', '15']], ['[4*][C@H]([8*])C', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
COc1ccccc1CCN1CCN(CCc2ccccc2)CC1 | {
"ESOL (logS)": -8.7854416,
"LogP": 3.0980000000000016,
"Molecular Weight": 324.468,
"QED": 0.7782507030008365
} | C21H28N2O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(-c2csc(NC(=O)CSc3n[nH]c(N)n3)n2)cc1 | {
"ESOL (logS)": -7.218501999999999,
"LogP": 2.2497999999999996,
"Molecular Weight": 362.44,
"QED": 0.5753925080206029
} | C14H14N6O2S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1n[nH]c(N)n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c(N)n1', ['11', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CN1Cc2cc(CN3CCOCC3)ccc2C(c2cc3ccccc3s2)C1 | {
"ESOL (logS)": -6.858758200000002,
"LogP": 4.310800000000004,
"Molecular Weight": 378.54100000000005,
"QED": 0.6753733620369909
} | C23H26N2OS | ['[16*]c1ccc2c(c1)CN(C)CC2c1cc2ccccc2s1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CN(C)CC2c1cc2ccccc2s1', ['8', '16']]] |
CC(C)c1nn2c(=O)cc(COC(=O)CNC(=O)c3ccccc3Cl)nc2s1 | {
"ESOL (logS)": -7.8080736,
"LogP": 2.4010000000000007,
"Molecular Weight": 420.87800000000004,
"QED": 0.6140688013348076
} | C18H17ClN4O4S | ['[8*]C(C)C', '[14*]c1cc(=O)n2nc([14*])sc2n1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[8*]C(C)C', '[14*]c1cc(=O)n2nc([14*])sc2n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)n2nc(... |
CN(CCC(F)(F)F)C(=O)c1n[nH]c2c1CCC2 | {
"ESOL (logS)": -4.693095400000001,
"LogP": 1.9228,
"Molecular Weight": 261.247,
"QED": 0.9033124189109157
} | C11H14F3N3O | ['[5*]N([5*])C', '[4*]CCC(F)(F)F', '[1*]C([6*])=O', '[14*]c1n[nH]c2c1CCC2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2c1CCC2', ['6', '14']]] |
C[C@H](NC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -14.606941400000002,
"LogP": 2.459500000000001,
"Molecular Weight": 718.6220000000004,
"QED": 0.15155752155803798
} | C33H34F3N4O9P | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCOCC1', '[5*]N[5*]', '[4*]CC(=O)[C@@H]([4*])CC(=O)O', '[3*]OP(=O)(c1ccccc1)c1ccccc1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(c1ccccc1)c1ccccc1', '[4*]CC(=O)[C@@H]([4*])CC(=O)O', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(=O)[C@@H]([4*])CC(=O)O', '[... |
CCC1Sc2ccccc2N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O | {
"ESOL (logS)": -7.385503400000002,
"LogP": 2.9490000000000007,
"Molecular Weight": 384.45700000000016,
"QED": 0.8584994595756799
} | C20H20N2O4S | ['[8*]CC', '[1*]C(=O)CN1C(=O)C([13*])Sc2ccccc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)CN1C(=O)C([13*])Sc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[1*]C(=O)CN1C(=O)C([13*])Sc2ccccc21', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -13.004533800000004,
"LogP": 3.844700000000003,
"Molecular Weight": 515.5440000000002,
"QED": 0.30031538736758917
} | C24H25N3O8S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[12*]S(=O)(=O)c1ccccc1[N+](=O)[O-]'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12... |
Cc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1CC1CCCO1 | {
"ESOL (logS)": -8.280888800000001,
"LogP": 2.4045200000000007,
"Molecular Weight": 377.4260000000003,
"QED": 0.4477547567664997
} | C16H19N5O4S | ['[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
C(=C\c1ccccc1)\CCNCCc1c[nH]cn1 | {
"ESOL (logS)": -7.9188346,
"LogP": 2.6453000000000007,
"Molecular Weight": 241.33799999999997,
"QED": 0.7316110377349921
} | C15H19N3 | ['[4*]CCC=[7*]', '[7*]=Cc1ccccc1', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1c[nH]cn1'] | [['[4*]CCC=[7*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[14*]c1c[nH]cn1', '[7*]=Cc1ccccc1', ['7', '7']], ['[4*]CC[8*]', '[14*]c1c[nH]cn1', ['8', '14']]] |
C[C@H]1CN(C2CCC(CC3CCC3)(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)C2)CC[C@]12C=Cc1ccccc12 | {
"ESOL (logS)": -12.243698400000007,
"LogP": 7.496400000000008,
"Molecular Weight": 554.6720000000001,
"QED": 0.3753093027093843
} | C33H38F4N2O | ['[5*]N1CC[C@]2(C=Cc3ccccc32)[C@@H](C)C1', '[15*]C1CCC([15*])([15*])C1', '[8*]C[8*]', '[15*]C1CCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc([16*])cc(F)c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC[C@]2(C=Cc3ccccc32)[C@@H](C)C1', '[15*]C1CCC([15*])([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCC([15*])([15*])C1', ['6', '15']], ['[8*]C[8*]', '[15*]C1CCC([15*])([15*])C1', ['8', '15']], ['[8*]C[8*]', '[15*]C1CCC1',... |
N#CC1c2ccccc2-n2nncc2CN1Cc1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -5.902892000000001,
"LogP": 4.154580000000003,
"Molecular Weight": 370.24300000000005,
"QED": 0.679972899946339
} | C18H13Cl2N5 | ['[5*]N1Cc2cnnn2-c2ccccc2C1C#N', '[4*]C[8*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[4*]C[8*]', '[5*]N1Cc2cnnn2-c2ccccc2C1C#N', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(Cl)cc(Cl)c1', ['8', '16']]] |
O=C(O)COc1c(Br)csc1C(=O)O | {
"ESOL (logS)": -5.2002006,
"LogP": 1.6722000000000001,
"Molecular Weight": 281.083,
"QED": 0.8766164525062143
} | C7H5BrO5S | ['[4*]CC(=O)O', '[3*]O[3*]', '[14*]c1scc(Br)c1[16*]', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[14*]c1scc(Br)c1[16*]', ['3', '16']], ['[6*]C(=O)O', '[14*]c1scc(Br)c1[16*]', ['6', '14']]] |
O=C(c1ccc2nc(-c3ccc(F)cc3)cn2c1)N1CCCC1CO | {
"ESOL (logS)": -5.558593000000001,
"LogP": 2.7373000000000007,
"Molecular Weight": 339.3700000000002,
"QED": 0.7981788896613096
} | C19H18FN3O2 | ['[1*]C([6*])=O', '[14*]c1cn2cc([16*])ccc2n1', '[16*]c1ccc(F)cc1', '[5*]N1CCCC1[13*]', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cn2cc([16*])ccc2n1', ['6', '16']], ['[8*]CO', '[5*]N1CCCC1[13*]', ['8', '13']], ['[14*]c1cn2cc([16*])ccc2n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(/C=C(O)/C=C/c1ccccc1O)/C=C/c1ccc(O)c(O)c1 | {
"ESOL (logS)": -7.187688400000001,
"LogP": 3.541000000000002,
"Molecular Weight": 324.33200000000005,
"QED": 0.29177912907267173
} | C19H16O5 | ['[7*]=CC(=O)C=[7*]', '[7*]=CC(=[7*])O', '[7*]=Cc1ccccc1O', '[7*]=Cc1ccc(O)c(O)c1'] | [['[7*]=CC(=O)C=[7*]', '[7*]=CC(=[7*])O', ['7', '7']], ['[7*]=CC(=[7*])O', '[7*]=Cc1ccccc1O', ['7', '7']], ['[7*]=CC(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']]] |
Cc1nc(CC(=O)N(C)Cc2cc(C(C)(C)C)n[nH]2)c(C)s1 | {
"ESOL (logS)": -6.3352976000000005,
"LogP": 2.9816400000000005,
"Molecular Weight": 320.462,
"QED": 0.9417956122042922
} | C16H24N4OS | ['[14*]c1nc(C)sc1C', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc([14*])[nH]n1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
CC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 | {
"ESOL (logS)": -5.7736822,
"LogP": 2.4004000000000003,
"Molecular Weight": 461.5210000000002,
"QED": 0.6369729947271919
} | C20H19N3O6S2 | ['[16*]c1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)c3ccccc3C(C)(C)C1=O)N2', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)c3ccccc3C(C)(C)C1=O)N2', ['5', '16']]] |
N[C@H](COc1cncc(/C=C/c2ccncc2)c1)C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -11.223281400000003,
"LogP": 5.1852000000000045,
"Molecular Weight": 407.5170000000001,
"QED": 0.43685989890024957
} | C27H25N3O | ['[4*]C[C@@H](N)C([8*])[8*]', '[3*]O[3*]', '[7*]=Cc1cncc([16*])c1', '[7*]=Cc1ccncc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[C@@H](N)C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1cncc([16*])c1', ['3', '16']], ['[7*]=Cc1cncc([16*])c1', '[7*]=Cc1ccncc1', ['7', '7']], ['[4*]C[C@@H](N)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[C@@H](N)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cn2c(-c3ccncc3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1 | {
"ESOL (logS)": -7.214701600000002,
"LogP": 3.5421200000000015,
"Molecular Weight": 447.93000000000023,
"QED": 0.4972310646222674
} | C23H22ClN7O | ['[14*]c1nc(C)cn2c([14*])cnc12', '[16*]c1ccncc1', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N1CCNCC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cn2c([14*])cnc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[14*]c1nc(C)cn2c([14*])cnc12', '[16*]c1ccncc1', ['14', '16']]] |
Nc1nonc1C(=O)N1CCCN(C(=O)Nc2ccc(F)cc2)CC1 | {
"ESOL (logS)": -3.6893626,
"LogP": 1.1708999999999994,
"Molecular Weight": 348.3380000000001,
"QED": 0.8411009448864245
} | C15H17FN6O3 | ['[14*]c1nonc1N', '[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nonc1N', ['6', '14']]] |
CC(=O)c1cccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)c1 | {
"ESOL (logS)": -5.9037907999999995,
"LogP": 1.2702999999999998,
"Molecular Weight": 337.33900000000006,
"QED": 0.7069797899247503
} | C17H15N5O3 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1cccn1', '[9*]n1nc([14*])ccc1=O', ['9', '14']]] |
Cc1cccc(C)c1NC(=O)c1cc(-c2ccccc2)[nH]n1 | {
"ESOL (logS)": -6.088274000000002,
"LogP": 3.9458400000000022,
"Molecular Weight": 291.354,
"QED": 0.7674269062693695
} | C18H17N3O | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1', ['14', '16']]] |
CC1C(=O)N(C)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2N1C1CC1 | {
"ESOL (logS)": -6.562462400000001,
"LogP": 3.926000000000002,
"Molecular Weight": 369.8520000000001,
"QED": 0.8914987414174036
} | C20H20ClN3O2 | ['[5*]N1c2cc([16*])ccc2N(C)C(=O)C1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N1c2cc([16*])ccc2N(C)C(=O)C1C', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1c2cc([16*])ccc2N(C)C(=O)C1C', ['6', '16']]] |
COc1ccc2c(c1)c(/C=N\NC(=O)c1c[nH]c3ccc(Br)cc13)cn2Cc1ccc(Cl)cc1 | {
"ESOL (logS)": -11.212498800000002,
"LogP": 6.359300000000005,
"Molecular Weight": 535.8290000000002,
"QED": 0.1961647885977825
} | C26H20BrClN4O2 | ['[3*]OC', '[6*]C(=O)N/N=C\\c1cn([9*])c2ccc([16*])cc12', '[16*]c1c[nH]c2ccc(Br)cc12', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[6*]C(=O)N/N=C\\c1cn([9*])c2ccc([16*])cc12', ['3', '16']], ['[6*]C(=O)N/N=C\\c1cn([9*])c2ccc([16*])cc12', '[16*]c1c[nH]c2ccc(Br)cc12', ['6', '16']], ['[8*]C[8*]', '[6*]C(=O)N/N=C\\c1cn([9*])c2ccc([16*])cc12', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Clc1cc(Cl)c2c(c1)CCNC2c1cnccn1 | {
"ESOL (logS)": -3.954634600000001,
"LogP": 3.0185000000000013,
"Molecular Weight": 280.158,
"QED": 0.8721557170323498
} | C13H11Cl2N3 | ['Clc1cc(Cl)c2c(c1)CCNC2c1cnccn1'] | [] |
Cc1cc(N2CCC(c3nccn3Cc3ccccc3)CC2)nc(N)n1 | {
"ESOL (logS)": -6.385907400000002,
"LogP": 2.9960200000000006,
"Molecular Weight": 348.4540000000002,
"QED": 0.7845394066142335
} | C20H24N6 | ['[14*]c1cc(C)nc(N)n1', '[5*]N1CCC([15*])CC1', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1cc(C)nc(N)n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1ccnc1[14*]', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
COc1ccc2c(c1)C(c1ccc(C)o1)=NNC(c1cccnc1)=N2 | {
"ESOL (logS)": -5.816728200000001,
"LogP": 3.4255200000000015,
"Molecular Weight": 332.363,
"QED": 0.7974634325462115
} | C19H16N4O2 | ['[3*]OC', '[16*]c1ccc2c(c1)C(c1ccc(C)o1)=NNC(c1cccnc1)=N2'] | [['[3*]OC', '[16*]c1ccc2c(c1)C(c1ccc(C)o1)=NNC(c1cccnc1)=N2', ['3', '16']]] |
Nc1ccc2oc(=O)n(Cc3ccccc3Cl)c2c1 | {
"ESOL (logS)": -4.506575400000001,
"LogP": 2.878400000000001,
"Molecular Weight": 274.70700000000005,
"QED": 0.7310777714241423
} | C14H11ClN2O2 | ['[9*]n1c(=O)oc2ccc(N)cc21', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[8*]C[8*]', '[9*]n1c(=O)oc2ccc(N)cc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
O=C(O)CCCc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1 | {
"ESOL (logS)": -8.5327228,
"LogP": 2.923400000000001,
"Molecular Weight": 333.384,
"QED": 0.7115565290223455
} | C18H23NO5 | ['[8*]CCCC(=O)O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1[15*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1[15*]', ['6', '15']], ['[6*]C(=O)O', '[15*]C1CCCCC1[15*]', ['6', '15']], ['[8*]CCCC(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCC(NC(=O)c1ccc(-c2nnn(C)n2)cc1)c1ccccc1 | {
"ESOL (logS)": -7.946977200000001,
"LogP": 3.1483000000000017,
"Molecular Weight": 335.41100000000006,
"QED": 0.7509037338706841
} | C19H21N5O | ['[4*]C([8*])CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1nnn(C)n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])CCC', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nnn(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCCCCN[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 | {
"ESOL (logS)": -10.078650200000002,
"LogP": 3.4948000000000023,
"Molecular Weight": 426.6010000000003,
"QED": 0.5555422219987746
} | C26H38N2O3 | ['[4*]CCCCCC', '[5*]N[5*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([15*])CC[C@@]3(O)[C@H]1C5', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]CCCCCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([15*])CC[C@@]3(O)[C@H]1C5', ['4', '5']], ['[5*]N[5*]', '[5*]N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([15*])CC[C@@]3(O)[C@H]1C5', ['5', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1ccc(-c2cnn(C)c(=O)c2CC#N)c(C)c1 | {
"ESOL (logS)": -3.9685295999999997,
"LogP": 2.1302199999999996,
"Molecular Weight": 253.30499999999998,
"QED": 0.8233896050408241
} | C15H15N3O | ['[16*]c1ccc(C)cc1C', '[16*]c1cnn(C)c(=O)c1[16*]', '[8*]CC#N'] | [['[8*]CC#N', '[16*]c1cnn(C)c(=O)c1[16*]', ['8', '16']], ['[16*]c1ccc(C)cc1C', '[16*]c1cnn(C)c(=O)c1[16*]', ['16', '16']]] |
COc1ccc(F)cc1C(=O)N1CCN(CC(C)C)C(=O)C1C | {
"ESOL (logS)": -5.963572,
"LogP": 2.1632,
"Molecular Weight": 322.38000000000005,
"QED": 0.8534429155463777
} | C17H23FN2O3 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1C', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCN([10*])C(=O)C1C', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1[16*]', ['6', '16']], ['[8*]CC(C)C', '[5*]N1CCN([10*])C(=O)C1C', ['8', '10']]] |
CC(C)(C)[C@H](C(=O)Nc1ncc(Br)s1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.556188000000002,
"LogP": 5.3274000000000035,
"Molecular Weight": 387.73,
"QED": 0.773340892023762
} | C15H16BrClN2OS | ['[1*]C(=O)[C@H]([8*])C(C)(C)C', '[5*]N[5*]', '[14*]c1ncc(Br)s1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)[C@H]([8*])C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(Br)s1', ['5', '14']], ['[1*]C(=O)[C@H]([8*])C(C)(C)C', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1nc(C2(NC(=O)Nc3ccc(Cl)cc3)CCCC2)no1 | {
"ESOL (logS)": -5.934960600000002,
"LogP": 3.6224200000000026,
"Molecular Weight": 320.78000000000014,
"QED": 0.9047261776332938
} | C15H17ClN4O2 | ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCC1', ['14', '15']]] |
COc1ccc2c(CCNC(=O)Nc3ccccc3)c[nH]c2c1 | {
"ESOL (logS)": -7.358728800000001,
"LogP": 3.540700000000001,
"Molecular Weight": 309.369,
"QED": 0.674636603770656
} | C18H19N3O2 | ['[3*]OC', '[16*]c1ccc2c([16*])c[nH]c2c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2c([16*])c[nH]c2c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc2c([16*])c[nH]c2c1', ['8', '16']]] |
Cc1ccc(CC(=O)OCC(=O)Nc2ccc(F)cc2F)cc1 | {
"ESOL (logS)": -7.144204000000002,
"LogP": 2.9976200000000013,
"Molecular Weight": 319.307,
"QED": 0.8620790989044789
} | C17H15F2NO3 | ['[16*]c1ccc(C)cc1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[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*]', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=C(CSc1nnnn1-c1ccc(F)cc1F)Nc1ccccc1F | {
"ESOL (logS)": -7.113660000000001,
"LogP": 2.8104000000000005,
"Molecular Weight": 365.34000000000003,
"QED": 0.7041782112111666
} | C15H10F3N5OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccc(F)cc1F', '[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']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc(F)cc1F', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
Oc1cccc(Cn2ccnc2-c2ccccc2)c1 | {
"ESOL (logS)": -5.4293862000000015,
"LogP": 3.304000000000001,
"Molecular Weight": 250.30100000000004,
"QED": 0.7741057162384909
} | C16H14N2O | ['[16*]c1cccc(O)c1', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CC(Sc1cc(-c2cnn(C3CCN(C(=O)CO)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | {
"ESOL (logS)": -10.076432800000003,
"LogP": 4.982300000000004,
"Molecular Weight": 524.4490000000002,
"QED": 0.3488058357282074
} | C23H24Cl2FN5O2S | ['[4*]C([8*])C', '[11*]S[11*]', '[16*]c1cnc(N)c([16*])c1', '[9*]n1cc([16*])cn1', '[5*]N1CCC([15*])CC1', '[1*]C(=O)CO', '[16*]c1c(Cl)ccc(F)c1Cl'] | [['[1*]C(=O)CO', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C([8*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C', '[16*]c1c(Cl)ccc(F)c1Cl', ['8', '16']], ['[9*]n1cc([16*])cn1', '[5*]N1CCC([15*])CC1', ['9', '15']], ['[11*]S[11*]', '[16*]c1cnc(N)c([16*])c1', ['11', '16']], ['[16*]c1cnc(N)c([16*])c1', '[9*]n1cc([16*])cn... |
CC[NH+]1CCN([C@@H](C)CNC(=O)Nc2cccc(C[NH+](C)C)c2)CC1 | {
"ESOL (logS)": -6.199787600000004,
"LogP": -0.9384999999999943,
"Molecular Weight": 349.5230000000002,
"QED": 0.5137512081952691
} | C19H35N5O+2 | ['[4*]CC', '[5*]N1CC[NH+]([5*])CC1', '[4*]C[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*][NH+](C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]C[C@@H]([4*])C', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+](C)C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc... |
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -7.506857400000001,
"LogP": 4.036420000000002,
"Molecular Weight": 402.244,
"QED": 0.715555303130444
} | C19H16BrNO4 | ['[3*]OC', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', '[8*]CC(=O)O', '[16*]c1ccc(Br)cc1'] | [['[3*]OC', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', ['3', '16']], ['[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[8*]CC(=O)O', '[6*]C(=O)n1c(C)c([16*])c2cc([16*])ccc21', ['8', '16']]] |
O=C(NC1CCN(C(=O)c2ccco2)CC1)c1cccc2[nH]ccc12 | {
"ESOL (logS)": -5.5829148,
"LogP": 2.7955000000000005,
"Molecular Weight": 337.379,
"QED": 0.7712619022164132
} | C19H19N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1', '[16*]c1cccc2[nH]ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc2[nH]ccc12', ['6', '16']]] |
CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C5(N)CC5)cc4)nc3c2)C[C@H]1C | {
"ESOL (logS)": -9.561027800000005,
"LogP": 5.195900000000004,
"Molecular Weight": 507.03400000000033,
"QED": 0.5137056842665679
} | C28H31ClN4O3 | ['[4*]CCC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])[C@H](C)C1', '[1*]C([6*])=O', '[14*]c1cc(Cl)c2ccc([16*])cc2n1', '[16*]c1ccc([16*])cc1', '[15*]C1(N)CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)c2ccc([16*])cc2n1', ['6', '16']], ['[14*]c1cc(Cl)c2ccc([16*])cc2n1', '[16*]c1ccc([16*... |
Cc1nc(-c2ccsc2)ccc1C(=O)N(C)c1cccc(C#N)c1 | {
"ESOL (logS)": -6.551263200000001,
"LogP": 4.266800000000003,
"Molecular Weight": 333.41600000000005,
"QED": 0.7191293685575438
} | C19H15N3OS | ['[14*]c1ccc([16*])c(C)n1', '[16*]c1ccsc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '16']], ['[14*]c1ccc([16*])c(C)n1', '[16*]c1ccsc1', ['14', '16']]] |
CC(C)c1nc(-c2ccccc2)c(F)c(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+] | {
"ESOL (logS)": -6.209471800000004,
"LogP": -2.7264999999999953,
"Molecular Weight": 543.4140000000002,
"QED": 0.19692776108641652
} | C26H22F2NNa2O5P | ['[8*]C(C)C', '[14*]c1nc([14*])c(C#CP(=O)([O-])C[C@H](O)CC(=O)[O-])c([16*])c1F', '[16*]c1ccccc1', '[16*]c1ccc(F)cc1', '[Na+]', '[Na+]'] | [['[8*]C(C)C', '[14*]c1nc([14*])c(C#CP(=O)([O-])C[C@H](O)CC(=O)[O-])c([16*])c1F', ['8', '14']], ['[14*]c1nc([14*])c(C#CP(=O)([O-])C[C@H](O)CC(=O)[O-])c([16*])c1F', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nc([14*])c(C#CP(=O)([O-])C[C@H](O)CC(=O)[O-])c([16*])c1F', '[16*]c1ccc(F)cc1', ['16', '16']]] |
O=S(=O)(CCN1CCC[C@H]1CO)c1ccccc1 | {
"ESOL (logS)": -5.4577792,
"LogP": 0.9169999999999994,
"Molecular Weight": 269.366,
"QED": 0.8632557684831272
} | C13H19NO3S | ['[4*]CCS(=O)(=O)c1ccccc1', '[5*]N1CCC[C@H]1[13*]', '[8*]CO'] | [['[4*]CCS(=O)(=O)c1ccccc1', '[5*]N1CCC[C@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*]N1CCC[C@H]1[13*]', ['8', '13']]] |
COc1cc(-c2cc(F)cc(Cl)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 | {
"ESOL (logS)": -10.518018000000001,
"LogP": 5.386700000000004,
"Molecular Weight": 543.9350000000002,
"QED": 0.30801795069998494
} | C25H16ClF2N3O5S | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[16*]c1cc(F)cc(Cl)c1', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', '[5*]N[5*]', '[14*]c1ccon1'] | [['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccon1', ['5', '14']], ['[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', '[16*]c1cc([16*])c(F)cc1[16*]', ['9', '16']], ['[16*]c1cc([16*])c(F)cc1[16*]', '[16*]c1cc(F)cc(Cl)c1', ['... |
Cc1nccc(CNC(=O)CCCN2CCOC2=O)n1 | {
"ESOL (logS)": -6.008714999999999,
"LogP": 0.6336199999999999,
"Molecular Weight": 278.31199999999995,
"QED": 0.824859196225962
} | C13H18N4O3 | ['[14*]c1ccnc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[10*]N1CCOC1=O'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[10*]N1CCOC1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1ccnc(C)n1', ['8', '14']]] |
CNc1ccc(NS(=O)(=O)c2ccccc2)c(F)c1 | {
"ESOL (logS)": -5.888974800000001,
"LogP": 2.6682000000000006,
"Molecular Weight": 280.324,
"QED": 0.9049153465113007
} | C13H13FN2O2S | ['[5*]NC', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]NC', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']]] |
O=C(Nc1ccc2c(c1)OCO2)NC1C2CCC(C2)C1CO | {
"ESOL (logS)": -4.7095392,
"LogP": 1.9438,
"Molecular Weight": 304.34600000000006,
"QED": 0.7971178271340336
} | C16H20N2O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N[5*]', '[15*]C1C2CCC(C2)C1[15*]', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[5*]N[5*]', '[15*]C1C2CCC(C2)C1[15*]', ['5', '15']], ['[8*]CO', '[15*]C1C2CCC(C2)C1[15*]', ['8', '15']]] |
CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1F | {
"ESOL (logS)": -6.2662862000000015,
"LogP": 2.7855000000000016,
"Molecular Weight": 297.326,
"QED": 0.8699691228807457
} | C14H13F2NO2S | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[12*]S(=O)(=O)c1ccccc1F'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccc2[nH]nc(C(=O)N3CCN(c4ccccc4)CC3)c2c1 | {
"ESOL (logS)": -4.827698800000002,
"LogP": 2.8337200000000013,
"Molecular Weight": 320.39600000000013,
"QED": 0.7897902576204192
} | C19H20N4O | ['[14*]c1n[nH]c2ccc(C)cc12', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccc(C)cc12', ['6', '14']]] |
CCOc1ccc(OCC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1 | {
"ESOL (logS)": -10.324504200000003,
"LogP": 2.5428000000000006,
"Molecular Weight": 475.57100000000025,
"QED": 0.4737712703456557
} | C22H29N5O5S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(... |
CN(Cc1ccccc1F)C(=O)CNc1ccccc1F | {
"ESOL (logS)": -7.054179600000001,
"LogP": 3.035300000000001,
"Molecular Weight": 290.313,
"QED": 0.9176954360980177
} | C16H16F2N2O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1F', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccccc2)C(C)C)c1 | {
"ESOL (logS)": -12.159124800000004,
"LogP": 2.6534000000000004,
"Molecular Weight": 489.5940000000003,
"QED": 0.468163814440398
} | C24H31N3O6S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]'... |
NC1CC2C[C@@H]1c1ccccc12 | {
"ESOL (logS)": -1.9479934000000003,
"LogP": 1.9885,
"Molecular Weight": 159.232,
"QED": 0.6151845500366487
} | C11H13N | ['NC1CC2C[C@@H]1c1ccccc12'] | [] |
CN1CCN(c2ccc(O)c(C3(O)C(=O)Nc4cc(C(F)(F)F)ccc43)c2)CC1 | {
"ESOL (logS)": -4.7988344000000005,
"LogP": 2.3508000000000004,
"Molecular Weight": 407.3920000000001,
"QED": 0.7127599609179982
} | C20H20F3N3O3 | ['[5*]N1CCN(C)CC1', '[16*]c1ccc2c(c1)NC(=O)C2(O)c1cc([16*])ccc1O', '[8*]C(F)(F)F'] | [['[5*]N1CCN(C)CC1', '[16*]c1ccc2c(c1)NC(=O)C2(O)c1cc([16*])ccc1O', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc2c(c1)NC(=O)C2(O)c1cc([16*])ccc1O', ['8', '16']]] |
CN1CCCN(S(=O)(=O)c2ccc(-c3ccc4c(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)ccnc4c3)cc2)CC1 | {
"ESOL (logS)": -13.837425600000003,
"LogP": 7.343100000000007,
"Molecular Weight": 631.173,
"QED": 0.19334137134840307
} | C34H32ClFN4O3S | ['[5*]N1CCCN(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc2c([16*])ccnc2c1', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N1CCCN(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])ccnc2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '... |
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