smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)c1cc2c(cc1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)[C@@H]2O | {
"ESOL (logS)": -4.470451800000002,
"LogP": 3.5521000000000025,
"Molecular Weight": 330.424,
"QED": 0.7728662922290751
} | C20H26O4 | ['[8*]C(C)C', '[16*]c1cc2c(cc1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)[C@@H]2O'] | [['[8*]C(C)C', '[16*]c1cc2c(cc1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)[C@@H]2O', ['8', '16']]] |
Cc1ccc2nc(NCc3ccc(Cl)cc3)nc(NCCN(C)C)c2c1 | {
"ESOL (logS)": -9.483028600000003,
"LogP": 4.177220000000003,
"Molecular Weight": 369.9000000000002,
"QED": 0.6540110765657752
} | C20H24ClN5 | ['[14*]c1nc([14*])c2cc(C)ccc2n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cc(C)ccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cc(C)ccc2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CNC(=O)c1cccc(NC(=O)NCC(O)c2ccco2)c1C | {
"ESOL (logS)": -6.1152526,
"LogP": 1.8027199999999999,
"Molecular Weight": 317.345,
"QED": 0.6748302156781887
} | C16H19N3O4 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[4*]CC([8*])O', '[14*]c1ccco1', ['... |
CCN(C(=O)c1noc2c1COc1ccc(C)cc1-2)c1cccc(C)c1 | {
"ESOL (logS)": -6.802142600000002,
"LogP": 4.517540000000004,
"Molecular Weight": 348.4020000000001,
"QED": 0.6983082332615226
} | C21H20N2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1noc2c1COc1ccc(C)cc1-2', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc2c1COc1ccc(C)cc1-2', ['6', '14']]] |
CC1CCN(C(=O)Nc2ccn(-c3ncccc3Cl)n2)C1C | {
"ESOL (logS)": -4.977962200000002,
"LogP": 3.182900000000002,
"Molecular Weight": 319.79600000000005,
"QED": 0.9243075557739653
} | C15H18ClN5O | ['[5*]N1CCC(C)C1C', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl'] | [['[1*]C([1*])=O', '[5*]N1CCC(C)C1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', ['9', '14']]] |
CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@H](C)CCC(N)=O | {
"ESOL (logS)": -13.065530200000001,
"LogP": 1.3193000000000008,
"Molecular Weight": 564.5760000000001,
"QED": 0.1751258076873128
} | C26H37N4O8P | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[3*]OP(=O)(O)O', '[5*]N1C[C@H]2C[C@H]2[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H](C)CCC(N)=O'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N1C[C@H]2C[C@H]2[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O)O', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C)CCC(N)=O', '[5*]N[5... |
NCCn1cc(S(=O)(=O)c2ccccc2)c2ccccc21 | {
"ESOL (logS)": -5.8650386,
"LogP": 2.4328000000000003,
"Molecular Weight": 300.38300000000004,
"QED": 0.8045380994609493
} | C16H16N2O2S | ['[8*]CCN', '[9*]n1cc(S(=O)(=O)c2ccccc2)c2ccccc21'] | [['[8*]CCN', '[9*]n1cc(S(=O)(=O)c2ccccc2)c2ccccc21', ['8', '9']]] |
COc1ccc(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c(OC)c1 | {
"ESOL (logS)": -7.6097532,
"LogP": 1.1330999999999993,
"Molecular Weight": 398.37100000000015,
"QED": 0.46835872810723067
} | C20H18N2O7 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1[nH]c(=O)c2ccccc2c1=O', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1[nH]c(=O)c2ccccc2c1=O', ['8... |
O=C(c1ccc(NCc2c(F)cccc2Cl)cc1)N1CCOCC1 | {
"ESOL (logS)": -6.943659000000002,
"LogP": 3.5636000000000028,
"Molecular Weight": 348.8050000000002,
"QED": 0.9181279687156477
} | C18H18ClFN2O2 | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(F)cccc1Cl', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C[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*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
CCOC(=O)Nc1ccc(NCc2ccc3ccccc3c2)nc1N | {
"ESOL (logS)": -7.616074000000001,
"LogP": 3.9975000000000014,
"Molecular Weight": 336.3950000000001,
"QED": 0.655167191996725
} | C19H20N4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])c(N)n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])c(N)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])c(N)n1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '... |
CCc1nnc2c(N[C@@H](C)Cc3ccccc3)nc3ccc(Cl)cc3n12 | {
"ESOL (logS)": -8.270313600000003,
"LogP": 4.536400000000004,
"Molecular Weight": 365.86800000000005,
"QED": 0.5639145430510258
} | C20H20ClN5 | ['[8*]CC', '[14*]c1nc2ccc(Cl)cc2n2c([14*])nnc12', '[5*]N[5*]', '[4*][C@@H](C)C[8*]', '[16*]c1ccccc1'] | [['[4*][C@@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(Cl)cc2n2c([14*])nnc12', ['5', '14']], ['[8*]CC', '[14*]c1nc2ccc(Cl)cc2n2c([14*])nnc12', ['8', '14']], ['[4*][C@@H](C)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(CC)(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1cn(-c2ccc(O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)c(C(F)F)c2)nn1 | {
"ESOL (logS)": -17.304742200000007,
"LogP": 2.903900000000002,
"Molecular Weight": 825.0460000000005,
"QED": 0.10316507919223553
} | C33H38Cl3F2N5O11 | ['[4*]C([8*])(CC)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cc(Cl)c(Cl)cc1Cl', '[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[13*][C@@H]1OC([13*])([13*])C[C@H](O)[C@H]1[15*]', '[6*]C(=O)O', '[5*]N[5*]', '[1*]C(C)=O', '[8*][C@H](O)[C@H](O)CO', '[8*]C(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1OC([13*])([13*])C[C@H](O)[C@H]1[15*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)c(Cl)cc1Cl', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16... |
CCN1C[C@@H](C(=O)N2C[C@H](C)[C@@](O)(c3ccc(F)cc3)[C@H](C)C2)[C@H](c2ccc(F)cc2F)C1 | {
"ESOL (logS)": -8.000430000000003,
"LogP": 4.1414000000000035,
"Molecular Weight": 460.5400000000002,
"QED": 0.7460024131146703
} | C26H31F3N2O2 | ['[4*]CC', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', '[1*]C([6*])=O', '[5*]N1C[C@@H](C)[C@@]([15*])(O)[C@@H](C)C1', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H](C)[C@@]([15*])(O)[C@@H](C)C1', ['1', '5']], ['[4*]CC', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['6', '15']], ['[5*]N1C[C@@H](C)[C@@]([15*])(O)[C@@H](C)C1', '[16*]c1ccc(F)cc1', ['15', '16']], ['[5*]N1C[C@@H]([15*])[C@H](... |
c1csc(-c2ncc(CN3CCN(Cc4ccon4)CC3)s2)c1 | {
"ESOL (logS)": -7.227944200000001,
"LogP": 3.1774000000000013,
"Molecular Weight": 346.48100000000005,
"QED": 0.7099262139461302
} | C16H18N4OS2 | ['[14*]c1cccs1', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccon1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccon1', ['8', '14']], ['[14*]c1cccs1', '[14*]c1cnc([14*])s1', ['14', '14']]] |
COc1cccc(C(=O)NCC(CC2CC2)c2ccc(C(F)F)nc2)c1Cl | {
"ESOL (logS)": -11.090850800000002,
"LogP": 4.994900000000004,
"Molecular Weight": 394.84899999999993,
"QED": 0.6854186606048681
} | C20H21ClF2N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])C[8*]', '[15*]C1CC1', '[14*]c1ccc([16*])cn1', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1Cl', ['3', '16']], ['[4*]CC([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1Cl', ['6', '16']], ['[8*]C(F)F', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[4*]CC([8*])C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]CC([8*])C[... |
Cc1ccccc1NC(=O)c1sc2nc(-c3ccc(F)cc3)cn2c1C | {
"ESOL (logS)": -7.190439800000002,
"LogP": 5.0710400000000035,
"Molecular Weight": 365.43300000000005,
"QED": 0.5508104391055119
} | C20H16FN3OS | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cn2c(C)c([14*])sc2n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cn2c(C)c([14*])sc2n1', ['6', '14']], ['[14*]c1cn2c(C)c([14*])sc2n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
COCc1ccc([S@@](=O)[C@@H](C)C(=O)Nc2cc(C)ccc2OC)cc1 | {
"ESOL (logS)": -9.000507200000001,
"LogP": 3.2848200000000016,
"Molecular Weight": 361.4630000000001,
"QED": 0.8218761944184234
} | C19H23NO4S | ['[3*]OC', '[4*]C[8*]', '[1*]C(=O)[C@H](C)[S@](=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[3*]OC'] | [['[1*]C(=O)[C@H](C)[S@](=O)c1ccc([16*])cc1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[1*]C(=O)[C@H](C)[S@](=O)c1ccc([16*])cc1', ['8', '16']]] |
Cc1noc(C(C)OC(=O)CCc2c(C)noc2C)n1 | {
"ESOL (logS)": -6.208146999999999,
"LogP": 2.2198599999999997,
"Molecular Weight": 279.29599999999994,
"QED": 0.7746395369568541
} | C13H17N3O4 | ['[14*]c1nc(C)no1', '[4*]C([8*])C', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[4*]C([8*])C', '[14*]c1nc(C)no1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCN(CC)c1ncc(C(=O)OC)c2ccccc12 | {
"ESOL (logS)": -5.9441782000000005,
"LogP": 2.8676000000000013,
"Molecular Weight": 258.321,
"QED": 0.790798307615048
} | C15H18N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1ncc([16*])c2ccccc12', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ncc([16*])c2ccccc12', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c2ccccc12', ['6', '16']]] |
Cc1noc(C)c1S(=O)(=O)N(C)Cc1ccc2ccccc2c1 | {
"ESOL (logS)": -6.641700000000001,
"LogP": 3.265340000000002,
"Molecular Weight": 330.409,
"QED": 0.7363672596542058
} | C17H18N2O3S | ['[12*]S(=O)(=O)c1c(C)noc1C', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
COc1ccccc1CCNCc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -8.549021200000002,
"LogP": 4.046300000000002,
"Molecular Weight": 309.33099999999996,
"QED": 0.8130099263321701
} | C17H18F3NO | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COC(=O)c1ccc2c(c1)N(c1ccc(Cl)cc1)CCn1nnc(C)c1-2 | {
"ESOL (logS)": -5.633197400000002,
"LogP": 3.845220000000003,
"Molecular Weight": 368.8240000000002,
"QED": 0.6429337276153108
} | C19H17ClN4O2 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCn2nnc(C)c2-c2ccc([16*])cc21', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CCn2nnc(C)c2-c2ccc([16*])cc21', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCn2nnc(C)c2-c2ccc([16*])cc21', ['6', '16']]] |
Cc1nc(N2CCCC2)nc2c1CN(C(=O)CC1CC1)CC2 | {
"ESOL (logS)": -4.9626298,
"LogP": 2.07002,
"Molecular Weight": 300.4060000000001,
"QED": 0.857262535538894
} | C17H24N4O | ['[5*]N1CCc2nc([14*])nc(C)c2C1', '[5*]N1CCCC1', '[1*]C(=O)C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCc2nc([14*])nc(C)c2C1', ['1', '5']], ['[5*]N1CCCC1', '[5*]N1CCc2nc([14*])nc(C)c2C1', ['5', '14']], ['[1*]C(=O)C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1ccccc1CNC(=O)COc1ccc(C#N)cc1 | {
"ESOL (logS)": -6.628024400000001,
"LogP": 2.5619000000000005,
"Molecular Weight": 280.327,
"QED": 0.915203743704139
} | C17H16N2O2 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
COc1ccc(C(=O)CCc2ccc3c(c2)OCO3)c(OC)c1 | {
"ESOL (logS)": -7.945129400000001,
"LogP": 3.248000000000002,
"Molecular Weight": 314.33700000000005,
"QED": 0.7661553379681735
} | C18H18O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)OCO2', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
N#Cc1c(C#N)c(-c2ccccc2)n(-c2ccccc2)c1N | {
"ESOL (logS)": -4.9388082,
"LogP": 3.4698600000000015,
"Molecular Weight": 284.32200000000006,
"QED": 0.782159469923875
} | C18H12N4 | ['[9*]n1c([14*])c(C#N)c(C#N)c1N', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[9*]n1c([14*])c(C#N)c(C#N)c1N', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1c([14*])c(C#N)c(C#N)c1N', '[16*]c1ccccc1', ['14', '16']]] |
CCCn1c(=O)c2nc(-c3cnn(Cc4cc(C(F)(F)F)ccc4Cl)c3)[nH]c2n(CCC)c1=O | {
"ESOL (logS)": -10.263300000000003,
"LogP": 4.290300000000003,
"Molecular Weight": 494.9050000000002,
"QED": 0.4147557008012757
} | C22H22ClF3N6O2 | ['[8*]CCC', '[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F', '[8*]CCC'] | [['[8*]CCC', '[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]CCC', '[9*]n1c(=O)c2nc([14*])[nH]c2n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']], ['[9*]n1c(=O)c2nc([... |
COc1ccc(OC)c([C@@H](O)C[NH2+]C2CCCCC2)c1 | {
"ESOL (logS)": -6.717384599999999,
"LogP": 1.6332999999999995,
"Molecular Weight": 280.388,
"QED": 0.8325756682103436
} | C16H26NO3+ | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[C@@H]([8*])O', '[5*][NH2+][5*]', '[15*]C1CCCCC1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[C@@H]([8*])O', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[C@@H]([8*])O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)NC2CCN(CC3CCCCC3)C2)cc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.838476200000006,
"LogP": 5.523900000000005,
"Molecular Weight": 623.6160000000006,
"QED": 0.3499982151539824
} | C27H31F6N3O5S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[4*]C[8*]', '[15*]C1CCCCC1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]... |
CCC[NH2+][C@H]1CCC[C@@H]([NH+]2CCC[C@@H]2C2CCCC2)C1 | {
"ESOL (logS)": -6.097455,
"LogP": 1.5085000000000002,
"Molecular Weight": 280.5,
"QED": 0.7617006822144403
} | C18H36N2+2 | ['[4*]CCC', '[5*][NH2+][5*]', '[15*][C@@H]1CCC[C@H]([15*])C1', '[5*][NH+]1CCC[C@@H]1[13*]', '[15*]C1CCCC1'] | [['[4*]CCC', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@@H]1CCC[C@H]([15*])C1', ['5', '15']], ['[5*][NH+]1CCC[C@@H]1[13*]', '[15*][C@@H]1CCC[C@H]([15*])C1', ['5', '15']], ['[5*][NH+]1CCC[C@@H]1[13*]', '[15*]C1CCCC1', ['13', '15']]] |
CC(C)OCCCC(=O)N1CCCC1c1ccncc1 | {
"ESOL (logS)": -7.6542449999999995,
"LogP": 2.9503000000000013,
"Molecular Weight": 276.38,
"QED": 0.7501938781561024
} | C16H24N2O2 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N1CCCC1[13*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CCC[4*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[5*]N1CCCC1[13*]', '[16*]c1ccncc1', ['13', '16']]] |
COc1ccccc1CC(C)NC(=O)c1ccc2nc(C)[nH]c2c1 | {
"ESOL (logS)": -7.256834800000002,
"LogP": 3.240920000000001,
"Molecular Weight": 323.3960000000001,
"QED": 0.7572740924181355
} | C19H21N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C(C)C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2nc(C)[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nc(C)[nH]c2c1', ['6', '16']], ['[4*]C(C)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCOC(=O)C1C(=O)CC(O)(c2ccccc2)CC1c1ccccc1 | {
"ESOL (logS)": -6.5842246000000015,
"LogP": 3.2002000000000024,
"Molecular Weight": 338.403,
"QED": 0.6867598509990606
} | C21H22O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC([15*])(O)CC(=O)C1[15*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CC([15*])(O)CC(=O)C1[15*]', ['6', '15']], ['[15*]C1CC([15*])(O)CC(=O)C1[15*]', '[16*]c1ccccc1', ['15', '16']], ['[15*]C1CC([15*])(O)CC(=O)C1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CC(=O)N1CCC(NC(=O)NCCNS(C)(=O)=O)CC1 | {
"ESOL (logS)": -4.250396600000002,
"LogP": -1.154299999999998,
"Molecular Weight": 306.38800000000015,
"QED": 0.5571483465127609
} | C11H22N4O4S | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -9.511145200000003,
"LogP": 0.14329999999999943,
"Molecular Weight": 575.3010000000005,
"QED": 0.1857156139525084
} | C15H24N5O13P3 | ['[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13... |
CCC(C)C(=O)c1[nH]c2cc(C)c(C(=O)O)cc2c1-c1ccccc1 | {
"ESOL (logS)": -8.549800200000004,
"LogP": 5.070320000000004,
"Molecular Weight": 335.403,
"QED": 0.6394834114977523
} | C21H21NO3 | ['[6*]C(=O)C(C)CC', '[14*]c1[nH]c2cc(C)c([16*])cc2c1[16*]', '[6*]C(=O)O', '[16*]c1ccccc1'] | [['[6*]C(=O)C(C)CC', '[14*]c1[nH]c2cc(C)c([16*])cc2c1[16*]', ['6', '14']], ['[6*]C(=O)O', '[14*]c1[nH]c2cc(C)c([16*])cc2c1[16*]', ['6', '16']], ['[14*]c1[nH]c2cc(C)c([16*])cc2c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
O=C1C(NS(=O)(=O)c2ccc(Cl)cc2)=C(N2CCCCC2)C(=O)c2ccccc21 | {
"ESOL (logS)": -7.214510600000004,
"LogP": 3.3950000000000022,
"Molecular Weight": 430.91300000000035,
"QED": 0.8032675948986231
} | C21H19ClN2O4S | ['[5*]NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[5*]NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']]] |
CCCC(=O)Nc1cc2c(s1)C(=O)c1ccccc1C2=O | {
"ESOL (logS)": -5.641099200000001,
"LogP": 3.262100000000001,
"Molecular Weight": 299.35100000000006,
"QED": 0.8070632985934257
} | C16H13NO3S | ['[1*]C(=O)CCC', '[5*]N[5*]', '[14*]c1cc2c(s1)C(=O)c1ccccc1C2=O'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc2c(s1)C(=O)c1ccccc1C2=O', ['5', '14']]] |
COc1ccc(F)cc1NC(=O)NCCCC(=O)NC1CC1 | {
"ESOL (logS)": -7.8111122,
"LogP": 2.0145999999999997,
"Molecular Weight": 309.341,
"QED": 0.6741612345710988
} | C15H20FN3O3 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', ... |
CCCS(=O)(=O)NC1CCN(Cc2cnc(C)s2)CC1 | {
"ESOL (logS)": -6.951927599999999,
"LogP": 1.745319999999999,
"Molecular Weight": 317.48,
"QED": 0.868034707070108
} | C13H23N3O2S2 | ['[12*]S(=O)(=O)CCC', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[14*]c1cnc(C)s1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
COC(=O)C[C@H]1C=C[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1 | {
"ESOL (logS)": -5.66323,
"LogP": 1.0556999999999999,
"Molecular Weight": 320.3450000000001,
"QED": 0.5565828142538657
} | C16H20N2O5 | ['[3*]OC', '[1*]C(=O)C[8*]', '[13*][C@H]1C=C[C@H]([15*])[C@@H]([13*])O1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[8*]CO'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[13*][C@H]1C=C[C@H]([15*])[C@@H]([13*])O1', ['5', '15']], ['[1*]C(=O)C[8*]', '[13*][C@H]1C=C[C@H]([15*])[C@@H]([13*])O1', ['8', '... |
O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -9.068304000000003,
"LogP": 2.953800000000001,
"Molecular Weight": 480.5500000000004,
"QED": 0.4897666877304479
} | C23H24N6O4S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N1CCOCC1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[11*]... |
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -4.125413999999999,
"LogP": -0.14720000000000044,
"Molecular Weight": 303.25000000000006,
"QED": 0.46883884214021265
} | C14H11N2O6- | ['[6*]C(=O)[O-]', '[15*][C@@H]1[C@@H]([15*])[C@H]2C=C[C@@H]1O2', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', ['5', '16']], ['[6*]C(=O)[O-]', '[15*][C@@H]1[C@@H]([15*])[C@H]2C=C[C@@H]1O2', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@@H]1[C@@H]([15*])[C@H]2C=C[C@@H]1O2', ['6', '15']]] |
Cc1cc(Oc2ccc(CC#N)cc2)c([C@@H](C)[NH3+])cc1F | {
"ESOL (logS)": -6.447222399999999,
"LogP": 3.2954,
"Molecular Weight": 285.342,
"QED": 0.936561752314093
} | C17H18FN2O+ | ['[16*]c1cc(C)c(F)cc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CC#N', '[8*][C@@H](C)[NH3+]'] | [['[3*]O[3*]', '[16*]c1cc(C)c(F)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC#N', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*][C@@H](C)[NH3+]', '[16*]c1cc(C)c(F)cc1[16*]', ['8', '16']]] |
CC(C)NC(=O)c1cn(CC2CCCO2)c2cccc(N)c2c1=O | {
"ESOL (logS)": -5.577847,
"LogP": 1.9008999999999998,
"Molecular Weight": 329.40000000000003,
"QED": 0.8389505914162458
} | C18H23N3O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', '[8*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c(=O)c2c(N)cccc21', ['8', '9']], ['[8*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
N#Cc1ccc(OCCCON2C(N)=NC(N)=NC23CCCC3)cc1 | {
"ESOL (logS)": -6.671569,
"LogP": 1.47408,
"Molecular Weight": 342.4030000000002,
"QED": 0.7549189307874108
} | C17H22N6O2 | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]ON1C(N)=NC(N)=NC12CCCC2'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]ON1C(N)=NC(N)=NC12CCCC2', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']]] |
N#Cc1nccnc1NCCNC(=O)c1c(F)cccc1F | {
"ESOL (logS)": -5.8833658,
"LogP": 1.46838,
"Molecular Weight": 303.272,
"QED": 0.816238212052247
} | C14H11F2N5O | ['[14*]c1nccnc1C#N', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccnc1C#N', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
CC(C)CNC(=O)C(NC(=O)c1nc2ccccn2n1)C(C)C | {
"ESOL (logS)": -6.577053599999999,
"LogP": 1.2558999999999991,
"Molecular Weight": 317.39300000000003,
"QED": 0.8392010119802024
} | C16H23N5O2 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccccn2n1'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccccn2n1', ['6', '14']]] |
Oc1ccc2c(c1)nc(CC(F)(F)F)n2CC(F)(F)F | {
"ESOL (logS)": -5.052423200000001,
"LogP": 3.4090000000000007,
"Molecular Weight": 298.1859999999999,
"QED": 0.8628309086033619
} | C11H8F6N2O | ['[9*]n1c([14*])nc2cc(O)ccc21', '[8*]CC(F)(F)F', '[8*]CC(F)(F)F'] | [['[8*]CC(F)(F)F', '[9*]n1c([14*])nc2cc(O)ccc21', ['8', '9']], ['[8*]CC(F)(F)F', '[9*]n1c([14*])nc2cc(O)ccc21', ['8', '14']]] |
CCOCCNC(=O)c1nn(-c2cccc(Cl)c2)nc1C | {
"ESOL (logS)": -7.0554824,
"LogP": 1.9954199999999995,
"Molecular Weight": 308.76900000000006,
"QED": 0.8287067753410784
} | C14H17ClN4O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c(C)n1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(C)n1', ['6', '14']], ['[9*]n1nc([14*])c(C)n1', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
Cc1ccc(NC(=O)NCCCN(C)c2ccccc2)cc1C(N)=O | {
"ESOL (logS)": -8.462057000000001,
"LogP": 2.7419200000000004,
"Molecular Weight": 340.4270000000001,
"QED": 0.6773314094910726
} | C19H24N4O2 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N([5*])C', '[16*]c1ccccc1', '[6*]C(N)=O'] | [['[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*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(C)c([16*])c1',... |
Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Cl)c(Cl)c2)n1 | {
"ESOL (logS)": -9.569207600000002,
"LogP": 5.5230400000000035,
"Molecular Weight": 496.4020000000002,
"QED": 0.2155347098511631
} | C24H23Cl2N7O | ['[5*]NC(=Nc1nc(C)cc(C)n1)N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]NC(=Nc1nc(C)cc(C)n1)N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]NC(=Nc1nc(C)cc(C)n1)N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
O=C(NCCCCCCOCCCC[C@H]1CCC[C@@H](Cn2cc([C@@H]3CCC[C@H](CCCCOCc4ccccc4)O3)nn2)O1)c1cscn1 | {
"ESOL (logS)": -25.39256720000001,
"LogP": 7.84690000000001,
"Molecular Weight": 695.9710000000003,
"QED": 0.09999261740602373
} | C38H57N5O5S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCCCC[4*]', '[3*]O[3*]', '[4*]CCCC[8*]', '[13*][C@@H]1CCC[C@H]([13*])O1', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[13*][C@@H]1CCC[C@H]([13*])O1', '[4*]CCCC[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']], ['[8*]C[8*]... |
O=C(CSc1nc2ccccc2c(=O)n1CC1CCCCC1)N1CCOCC1 | {
"ESOL (logS)": -7.4779494000000035,
"LogP": 2.9277000000000015,
"Molecular Weight": 401.5320000000004,
"QED": 0.569359560985414
} | C21H27N3O3S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', '[8*]C[8*]', '[15*]C1CCCCC1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
CNc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccn5)CC4)CC3)cc2)cs1 | {
"ESOL (logS)": -12.061659200000003,
"LogP": 3.619200000000003,
"Molecular Weight": 505.7360000000002,
"QED": 0.4516855686495428
} | C28H39N7S | ['[5*]NC', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]NC', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc... |
COc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc3c(c2)[nH]c2ccccc23)CC1 | {
"ESOL (logS)": -11.390966800000005,
"LogP": 5.020500000000005,
"Molecular Weight": 472.58900000000017,
"QED": 0.3525353973040758
} | C28H32N4O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccc2c(c1)[nH]c1ccccc12'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)[nH]c1ccccc12', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*... |
Cc1ccc(C2C=C(c3ccccc3)Nc3nc(NS(C)(=O)=O)nn32)cc1 | {
"ESOL (logS)": -6.535890800000001,
"LogP": 3.0140200000000004,
"Molecular Weight": 381.4610000000001,
"QED": 0.7251649980079532
} | C19H19N5O2S | ['[14*]c1nc2n(n1)C(c1ccc(C)cc1)C=C(c1ccccc1)N2', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1nc2n(n1)C(c1ccc(C)cc1)C=C(c1ccccc1)N2', ['5', '14']]] |
C[C@H](Nc1cc(Br)cc(F)c1C(N)=O)[C@@H](C)N1CCOCC1 | {
"ESOL (logS)": -6.855540800000001,
"LogP": 2.2081999999999997,
"Molecular Weight": 374.2540000000002,
"QED": 0.8295345045776344
} | C15H21BrFN3O2 | ['[4*][C@H](C)[C@@H]([4*])C', '[5*]N[5*]', '[16*]c1cc(Br)cc(F)c1[16*]', '[6*]C(N)=O', '[5*]N1CCOCC1'] | [['[4*][C@H](C)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C)[C@@H]([4*])C', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Br)cc(F)c1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cc(Br)cc(F)c1[16*]', ['6', '16']]] |
COc1ccc(C2(Cc3ccncc3)CCN(CC3CCCCC3)C2=O)cc1OC1CCCC1 | {
"ESOL (logS)": -11.958291800000005,
"LogP": 5.704700000000006,
"Molecular Weight": 462.63400000000047,
"QED": 0.504583548524001
} | C29H38N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1CCC([15*])([15*])C1=O', '[8*]C[8*]', '[16*]c1ccncc1', '[8*]C[8*]', '[15*]C1CCCCC1', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[10*]N1CCC([15*])([15*])C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1CCC([15*])([15*])C1=O', ['8', '15']], ['[8*]C[8*]', '[15*]C1CCCCC1', ['8', '15... |
Cc1nc(CN2CCc3c(cccc3N3CCOC3=O)C2)cs1 | {
"ESOL (logS)": -5.641279600000001,
"LogP": 2.966420000000001,
"Molecular Weight": 329.42500000000007,
"QED": 0.8683899873009017
} | C17H19N3O2S | ['[14*]c1csc(C)n1', '[4*]C[8*]', '[5*]N1CCc2c([16*])cccc2C1', '[10*]N1CCOC1=O'] | [['[4*]C[8*]', '[5*]N1CCc2c([16*])cccc2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[10*]N1CCOC1=O', '[5*]N1CCc2c([16*])cccc2C1', ['10', '16']]] |
CCc1cc(Cl)ccc1Oc1cc(C)ncc1CN(C)C | {
"ESOL (logS)": -8.041513800000002,
"LogP": 4.4597200000000035,
"Molecular Weight": 304.8210000000001,
"QED": 0.8152240545998108
} | C17H21ClN2O | ['[8*]CC', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[16*]c1cnc(C)cc1[16*]', '[4*]C[8*]', '[5*]N(C)C'] | [['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cnc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[8*]CC', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1cnc(C)cc1[16*]', ['8', '16']]] |
CNc1nc(-c2cc(OC)c(OC)c(OC)c2)c(-c2ccc(C)cc2)s1 | {
"ESOL (logS)": -9.172341400000002,
"LogP": 4.853020000000004,
"Molecular Weight": 370.47400000000005,
"QED": 0.6719146020934945
} | C20H22N2O3S | ['[5*]NC', '[14*]c1nc([14*])c([14*])s1', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]NC', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14',... |
C[NH+](CCCS(C)(=O)=O)[C@H]1CCSc2ccc(Br)cc21 | {
"ESOL (logS)": -6.847365,
"LogP": 1.9354000000000002,
"Molecular Weight": 379.365,
"QED": 0.8499838884650471
} | C14H21BrNO2S2+ | ['[5*][NH+](C)[C@H]1CCSc2ccc(Br)cc21', '[4*]CCCS(C)(=O)=O'] | [['[4*]CCCS(C)(=O)=O', '[5*][NH+](C)[C@H]1CCSc2ccc(Br)cc21', ['4', '5']]] |
CC[C@H]([NH3+])Cc1ccccc1N1C[C@@H]2CCC[NH+]2C[C@@H]1C | {
"ESOL (logS)": -4.7150974,
"LogP": 0.505400000000001,
"Molecular Weight": 289.467,
"QED": 0.8320507166885324
} | C18H31N3+2 | ['[8*]C[C@@H]([NH3+])CC', '[16*]c1ccccc1[16*]', '[5*]N1C[C@@H]2CCC[NH+]2C[C@@H]1C'] | [['[5*]N1C[C@@H]2CCC[NH+]2C[C@@H]1C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C[C@@H]([NH3+])CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CN1CCN(c2ccnc(Nc3ccc(OCCCN4CCSCC4)cc3)n2)CC1 | {
"ESOL (logS)": -9.580868200000003,
"LogP": 2.7897000000000007,
"Molecular Weight": 428.6060000000003,
"QED": 0.644458857818305
} | C22H32N6OS | ['[5*]N1CCN(C)CC1', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCSCC1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCSCC1', ['4', '5']], ['[5*]N1CCN(C)CC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
C=C1C(=O)OC(CCCCCCCCCCCCC)C1CCc1ccccc1 | {
"ESOL (logS)": -17.865947800000008,
"LogP": 7.418100000000009,
"Molecular Weight": 384.60400000000004,
"QED": 0.17858455305419185
} | C26H40O2 | ['[13*]C1OC(=O)C(=C)C1[15*]', '[8*]CCCCCCCCCCCCC', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CCCCCCCCCCCCC', '[13*]C1OC(=O)C(=C)C1[15*]', ['8', '13']], ['[8*]CC[8*]', '[13*]C1OC(=O)C(=C)C1[15*]', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCc3cn(Cc4ccccc4)nn3)c(OC)c2)cc1OC | {
"ESOL (logS)": -14.334972000000002,
"LogP": 4.505600000000004,
"Molecular Weight": 543.6200000000002,
"QED": 0.24117507492702148
} | C31H33N3O6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C[8*]', '[15*][C@H]1COC(=O)[C@@H]1[15*]', '[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[... |
Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NC(C)Cc1ccco1 | {
"ESOL (logS)": -5.8395984,
"LogP": 2.32982,
"Molecular Weight": 317.389,
"QED": 0.9056296722442433
} | C17H23N3O3 | ['[14*]c1nc(C)c([16*])c(=O)[nH]1', '[8*]C(C)(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['8', '14']], ['[4*]C(C)C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2)S(C)(=O)=O)c1 | {
"ESOL (logS)": -8.211777600000001,
"LogP": 2.1085000000000003,
"Molecular Weight": 364.42300000000006,
"QED": 0.8132916530713812
} | C17H20N2O5S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[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*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '... |
CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O | {
"ESOL (logS)": -22.9153682,
"LogP": 1.6645000000000065,
"Molecular Weight": 901.0859999999997,
"QED": 0.03934729302888914
} | C48H60N12O6 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[14*]c1c[nH]cn1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](CCCCN)C(N)=... | [['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5... |
Cc1cccc(N2CC3(CCN(C(=O)c4cccn4C)C3)CC2=O)c1 | {
"ESOL (logS)": -4.853736200000001,
"LogP": 2.6027200000000006,
"Molecular Weight": 337.4230000000002,
"QED": 0.8455129328207612
} | C20H23N3O2 | ['[16*]c1cccc(C)c1', '[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[1*]C([6*])=O', '[14*]c1cccn1C'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC(=O)N([10*])C2)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[5*]N1CCC2(CC(=O)N([10*])C2)C1', '[16*]c1cccc(C)c1', ['10', '16']]] |
COc1ccc(S(=O)(=O)N2C[C@@H]3OC(C)(C)O[C@H]3[C@@H](O)[C@@H]2C(=O)NO)cc1 | {
"ESOL (logS)": -4.225370000000001,
"LogP": -0.545499999999999,
"Molecular Weight": 402.42500000000007,
"QED": 0.45128117325017525
} | C16H22N2O8S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1C[C@@H]2OC(C)(C)O[C@H]2[C@@H](O)[C@@H]1[13*]', '[6*]C(=O)NO'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1C[C@@H]2OC(C)(C)O[C@H]2[C@@H](O)[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(=O)NO', '[5*]N1C[C@@H]2OC(C)(C)O[C@H]2[C@@H](O)[C@@H]1[13*]', ['6', '13']]] |
COc1ccc(C(=O)NC2CCCCC2)cc1F | {
"ESOL (logS)": -5.2450502000000006,
"LogP": 2.8968000000000016,
"Molecular Weight": 251.30099999999993,
"QED": 0.896643536739519
} | C14H18FNO2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']]] |
CC(=O)Nc1ccc(SCC(=O)NC2CCOCC2)cc1 | {
"ESOL (logS)": -6.3364476000000005,
"LogP": 2.0322999999999998,
"Molecular Weight": 308.403,
"QED": 0.8168832676890853
} | C15H20N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCOCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Cn1cc(CN2CCC(c3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cn1 | {
"ESOL (logS)": -5.645443200000001,
"LogP": 1.6169,
"Molecular Weight": 390.45100000000014,
"QED": 0.5686467574331359
} | C20H22N8O | ['[16*]c1cnn(C)c1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[9*]n1cc([16*])cn1', '[14*]c1nccc2c(=O)[nH]cnc12'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[14*]c1nccc2c(=O)[nH]cnc12', ['9', '14']], ['[5*]N1CCC([15*])CC1', '[9*]n1cc([16*])cn1', ['15', '16']]] |
NC(=O)c1cccc(CNC(=O)NCCC(=O)N2CCCCC2)c1 | {
"ESOL (logS)": -6.5669038,
"LogP": 0.9872999999999994,
"Molecular Weight": 332.40400000000017,
"QED": 0.723176535401056
} | C17H24N4O3 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8',... |
CCc1ccc2c(c1N)C1(CCCC1)S(=O)(=O)N2C | {
"ESOL (logS)": -3.5538996000000003,
"LogP": 2.3801000000000005,
"Molecular Weight": 280.393,
"QED": 0.8033096125837811
} | C14H20N2O2S | ['[8*]CC', '[16*]c1ccc2c(c1N)C1(CCCC1)S(=O)(=O)N2C'] | [['[8*]CC', '[16*]c1ccc2c(c1N)C1(CCCC1)S(=O)(=O)N2C', ['8', '16']]] |
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(O)cc3)nc2n1 | {
"ESOL (logS)": -5.8732942,
"LogP": 2.847600000000001,
"Molecular Weight": 421.5010000000001,
"QED": 0.6912583957434065
} | C23H27N5O3 | ['[5*]N1CCOC[C@@H]1C', '[14*]c1ccc2c([14*])nc([14*])nc2n1', '[5*]N1CCOC[C@@H]1C', '[16*]c1ccc(O)cc1'] | [['[5*]N1CCOC[C@@H]1C', '[14*]c1ccc2c([14*])nc([14*])nc2n1', ['5', '14']], ['[5*]N1CCOC[C@@H]1C', '[14*]c1ccc2c([14*])nc([14*])nc2n1', ['5', '14']], ['[14*]c1ccc2c([14*])nc([14*])nc2n1', '[16*]c1ccc(O)cc1', ['14', '16']]] |
CCCCCC(C)c1cc(C)c(O)c(CN)c1 | {
"ESOL (logS)": -7.8964658,
"LogP": 3.8431200000000016,
"Molecular Weight": 235.37099999999995,
"QED": 0.7357587505048541
} | C15H25NO | ['[8*]C(C)CCCCC', '[16*]c1cc([16*])c(O)c(C)c1', '[8*]CN'] | [['[8*]C(C)CCCCC', '[16*]c1cc([16*])c(O)c(C)c1', ['8', '16']], ['[8*]CN', '[16*]c1cc([16*])c(O)c(C)c1', ['8', '16']]] |
CCCNc1cc(CSc2nnc(C)o2)ccn1 | {
"ESOL (logS)": -7.2759434,
"LogP": 2.887220000000001,
"Molecular Weight": 264.354,
"QED": 0.809320508780989
} | C12H16N4OS | ['[4*]CCC', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc(C)o1'] | [['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc(C)o1', ['11', '14']]] |
Cc1cc(C)n(CCN2CCN(C(=O)c3ccc(F)cc3F)CC2)n1 | {
"ESOL (logS)": -6.1048296,
"LogP": 2.2361400000000007,
"Molecular Weight": 348.3970000000001,
"QED": 0.8509191863391691
} | C18H22F2N4O | ['[9*]n1nc(C)cc1C', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']], ['[4*]CC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
CC(CS(=O)(=O)Nc1ccsc1)c1ccccc1 | {
"ESOL (logS)": -7.095597400000002,
"LogP": 3.2935000000000016,
"Molecular Weight": 281.40200000000004,
"QED": 0.9137515538385104
} | C13H15NO2S2 | ['[8*]C(C)CS([12*])(=O)=O', '[5*]N[5*]', '[16*]c1ccsc1', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[8*]C(C)CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccsc1', ['5', '16']], ['[8*]C(C)CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(C#N)c1 | {
"ESOL (logS)": -6.255374400000002,
"LogP": 2.4840800000000005,
"Molecular Weight": 379.42000000000013,
"QED": 0.819712505257856
} | C20H21N5O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])cc1C#N', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncc([16*])cc1C#N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([1... |
Cc1cccc(NS(=O)(=O)c2cccc3c(NC(=O)/C=C/c4ccc(O)c(O)c4)cccc23)c1C | {
"ESOL (logS)": -10.067043200000004,
"LogP": 5.320540000000005,
"Molecular Weight": 488.5650000000002,
"QED": 0.21653990041607576
} | C27H24N2O5S | ['[16*]c1cccc(C)c1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C', ['5', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']]] |
CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(S(=O)(=O)C4CCN(C)CC4)cc3s2)cc1N1CCOCC1 | {
"ESOL (logS)": -10.614771800000002,
"LogP": 4.014800000000004,
"Molecular Weight": 622.169,
"QED": 0.4017193051122916
} | C27H32ClN5O6S2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc2ccc(S(=O)(=O)C3CCN(C)CC3)cc2s1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc(S(=O)(=O)C3CCN(C)CC3)cc2s1', ['5', '14']], ['[5*]N1CCOCC1', ... |
Cn1ccc2c(C(=O)N3CCN(CCc4ccncc4)CC3)cccc21 | {
"ESOL (logS)": -6.317884,
"LogP": 2.5738000000000003,
"Molecular Weight": 348.4500000000001,
"QED": 0.7276495748278177
} | C21H24N4O | ['[16*]c1cccc2c1ccn2C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2c1ccn2C', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CNC(=O)CC(CC(C)C)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -6.711524800000001,
"LogP": 2.723600000000001,
"Molecular Weight": 277.36400000000003,
"QED": 0.8999015256851464
} | C16H23NO3 | ['[5*]NC', '[1*]C(=O)CC([8*])CC(C)C', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)CC([8*])CC(C)C', '[5*]NC', ['1', '5']], ['[1*]C(=O)CC([8*])CC(C)C', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
COc1cc(OC)c2c(c1)C(=O)OC2OC | {
"ESOL (logS)": -4.077210399999999,
"LogP": 1.5192,
"Molecular Weight": 224.212,
"QED": 0.7283989480571443
} | C11H12O5 | ['[3*]OC', '[16*]c1cc([16*])c2c(c1)C(=O)OC2OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c2c(c1)C(=O)OC2OC', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2c(c1)C(=O)OC2OC', ['3', '16']]] |
O=C(/C=C/c1ccc(Br)cc1)c1ccc(NCc2nc3ccccc3[nH]2)cc1 | {
"ESOL (logS)": -10.305558200000002,
"LogP": 5.833600000000004,
"Molecular Weight": 432.32100000000014,
"QED": 0.2976519230650965
} | C23H18BrN3O | ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(Br)cc1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(Br)cc1', ['7', '7']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CC(C)N(C)C(=O)C1CC(=O)N(C2CCCC2)C1 | {
"ESOL (logS)": -4.528528599999999,
"LogP": 1.6442999999999994,
"Molecular Weight": 252.35799999999992,
"QED": 0.7659510509947627
} | C14H24N2O2 | ['[4*]C(C)C', '[5*]N([5*])C', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[15*]C1CCCC1', ['10', '15']]] |
COC1=C(CCC(=O)c2ccccc2)C(=O)C(C)=C2O[C@@]3(c4ccccc4)Oc4cc(O)c(C)c(OC)c4[C@H]([C@@H]3O)[C@]21C | {
"ESOL (logS)": -11.661653400000006,
"LogP": 5.855920000000007,
"Molecular Weight": 582.6490000000003,
"QED": 0.33366932611709293
} | C35H34O8 | ['[6*]C(=O)CCC1=C(OC)[C@@]2(C)C(=C(C)C1=O)O[C@@]1([13*])Oc3cc(O)c(C)c([16*])c3[C@@H]2[C@@H]1O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[6*]C(=O)CCC1=C(OC)[C@@]2(C)C(=C(C)C1=O)O[C@@]1([13*])Oc3cc(O)c(C)c([16*])c3[C@@H]2[C@@H]1O', ['3', '16']], ['[6*]C(=O)CCC1=C(OC)[C@@]2(C)C(=C(C)C1=O)O[C@@]1([13*])Oc3cc(O)c(C)c([16*])c3[C@@H]2[C@@H]1O', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)CCC1=C(OC)[C@@]2(C)C(=C(C)C1=O)O[C@@]1([13*])Oc3cc(O)c(C)c([1... |
O=C(Cn1ncc(=O)c2ccccc21)N=c1[nH]nc2ccccn12 | {
"ESOL (logS)": -3.1588084000000003,
"LogP": 0.49979999999999963,
"Molecular Weight": 320.312,
"QED": 0.5813527666569683
} | C16H12N6O2 | ['[8*]CC(=O)N=c1[nH]nc2ccccn12', '[9*]n1ncc(=O)c2ccccc21'] | [['[8*]CC(=O)N=c1[nH]nc2ccccn12', '[9*]n1ncc(=O)c2ccccc21', ['8', '9']]] |
O=C(CSc1nc2[nH]cnc2c(=O)[nH]1)Nc1ccc(O)cc1 | {
"ESOL (logS)": -4.789484,
"LogP": 1.0825999999999996,
"Molecular Weight": 317.33000000000004,
"QED": 0.32421670638644173
} | C13H11N5O3S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2[nH]cnc2c(=O)[nH]1', '[5*]N[5*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2[nH]cnc2c(=O)[nH]1', ['11', '14']]] |
COc1ccc(-c2csc3ncnc(Oc4cccc5ccc(C)nc45)c23)cc1 | {
"ESOL (logS)": -8.670711600000004,
"LogP": 6.015820000000005,
"Molecular Weight": 399.47500000000014,
"QED": 0.3700123464212817
} | C23H17N3O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1ncnc2scc([16*])c12', '[3*]O[3*]', '[16*]c1cccc2ccc(C)nc12'] | [['[3*]O[3*]', '[14*]c1ncnc2scc([16*])c12', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2ccc(C)nc12', ['3', '16']], ['[16*]c1ccc([16*])cc1', '[14*]c1ncnc2scc([16*])c12', ['16', '16']]] |
COC(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)cc1 | {
"ESOL (logS)": -7.7128616,
"LogP": 2.846000000000001,
"Molecular Weight": 328.36800000000005,
"QED": 0.8547116818682028
} | C18H20N2O4 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16'... |
CC(C)(N)c1nnc2n1CCCC2 | {
"ESOL (logS)": -1.8767469999999993,
"LogP": 0.8081999999999995,
"Molecular Weight": 180.25499999999997,
"QED": 0.6953905906237312
} | C9H16N4 | ['[8*]C(C)(C)N', '[14*]c1nnc2n1CCCC2'] | [['[8*]C(C)(C)N', '[14*]c1nnc2n1CCCC2', ['8', '14']]] |
COc1ccc(-c2ccccc2CN2CCOCC2)cc1CO | {
"ESOL (logS)": -6.845682400000001,
"LogP": 2.6867000000000014,
"Molecular Weight": 313.397,
"QED": 0.9213948806394061
} | C19H23NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCOCC1', '[8*]CO'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]CO', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
Cc1noc(C)c1CC(=O)OCCn1c(=O)oc2ccccc21 | {
"ESOL (logS)": -6.2898418,
"LogP": 1.9852400000000001,
"Molecular Weight": 316.313,
"QED": 0.6689087588736057
} | C16H16N2O5 | ['[16*]c1c(C)noc1C', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1c(=O)oc2ccccc21'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[9*]n1c(=O)oc2ccccc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cn1cccc(NC(=O)c2cccc(-n3cccn3)n2)c1=O | {
"ESOL (logS)": -4.1964014,
"LogP": 1.2182999999999997,
"Molecular Weight": 295.3020000000001,
"QED": 0.7873377619856697
} | C15H13N5O2 | ['[16*]c1cccn(C)c1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccn(C)c1=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[9*]n1cccn1', '[14*]c1cccc([14*])n1', ['9', '14']]] |
O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1cccnc1 | {
"ESOL (logS)": -6.2558392000000005,
"LogP": 2.981200000000001,
"Molecular Weight": 318.336,
"QED": 0.7743327548923856
} | C18H14N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccccn1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
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