smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN(C)[C@@H]1CN(C(=O)c2ccncc2F)C[C@H]1CO | {
"ESOL (logS)": -3.5228607999999992,
"LogP": 0.21519999999999967,
"Molecular Weight": 267.304,
"QED": 0.8506735406163651
} | C13H18FN3O2 | ['[5*]N(C)C', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', '[1*]C([6*])=O', '[16*]c1ccncc1F', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['1', '5']], ['[5*]N(C)C', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccncc1F', ['6', '16']], ['[8*]CO', '[5*]N1C[C@@H]([15*])[C@H]([15*])C1', ['8', '15']]] |
O=C(c1c[nH]nc1-c1c(F)cccc1F)N1CCCCC1 | {
"ESOL (logS)": -4.806096200000002,
"LogP": 2.9810000000000016,
"Molecular Weight": 291.3010000000001,
"QED": 0.9244003975617564
} | C15H15F2N3O | ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[16*]c1c(F)cccc1F', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1c(F)cccc1F', ['14', '16']]] |
COc1cccc(C(C#N)N2CCC(=O)CC2)c1OC | {
"ESOL (logS)": -5.3888134,
"LogP": 1.9333799999999999,
"Molecular Weight": 274.31999999999994,
"QED": 0.8392026673238092
} | C15H18N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[4*]C([8*])C#N', '[5*]N1CCC(=O)CC1', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C([8*])C#N', '[5*]N1CCC(=O)CC1', ['4', '5']], ['[4*]C([8*])C#N', '[16*]c1cccc([16*])c1[16*]', ['8', '16']]] |
COc1ccc(CNC(=O)C(C)NC(=O)C(C)(C)C)cc1OC | {
"ESOL (logS)": -7.061515,
"LogP": 1.8707999999999994,
"Molecular Weight": 322.4050000000001,
"QED": 0.838119177364975
} | C17H26N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C', '[3*]OC'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1c... |
CC(C)(C)NCC(O)COc1ccc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1 | {
"ESOL (logS)": -7.9199166000000005,
"LogP": 2.9990000000000014,
"Molecular Weight": 399.4430000000001,
"QED": 0.47148593984095566
} | C22H25NO6 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[14*]c1cc(=O)c2cc([16*])ccc2o1', '[16*]c1ccc(O)c(O)c1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2cc([16*])ccc2o1', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[14*]c1cc(=O)c2cc([16*])ccc2o1', '[16*]c1ccc(O)c(O)c1', ['14', '16']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C... | {
"ESOL (logS)": -61.64880709999981,
"LogP": -12.048590000000159,
"Molecular Weight": 4030.873999999986,
"QED": 0.007295663225368257
} | C175H270N52O44S7 | ['[8*][C@@H](C)CC', '[13*][C@@H]1CSSC[C@@H]2NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]3CCCN3C(=O)[C@H]([13*])NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H]([13*])NC(=O)[C@H](CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)NCC(=O)N[... | [['[1*]C(=O)[C@@H](N)CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4... |
CCc1nnc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)s1 | {
"ESOL (logS)": -6.868373600000003,
"LogP": 3.814300000000003,
"Molecular Weight": 321.83300000000014,
"QED": 0.9311270289382224
} | C15H16ClN3OS | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[15*]C1([15*])CCC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl | {
"ESOL (logS)": -13.605068600000003,
"LogP": 5.001800000000005,
"Molecular Weight": 614.1830000000002,
"QED": 0.3448862987418084
} | C33H44ClN3O6 | ['[8*]CCCC', '[5*]N1CCC2(CC1)C(=O)N[C@H]([13*])C(=O)N2[10*]', '[8*]C([8*])O', '[15*]C1CCCCC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', 'Cl'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)C(=O)N[C@H]([13*])C(=O)N2[10*]', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CCCC', '[5*]N1CCC2(CC1)C(=O)N[C@H]([13*])C(=O)N2[10*]', ['8', '10']], ['[8*]C([8... |
COCc1cccc(NC(=O)NC(C)COC)c1 | {
"ESOL (logS)": -6.767668799999999,
"LogP": 1.9893999999999998,
"Molecular Weight": 252.31399999999996,
"QED": 0.813638230046651
} | C13H20N2O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C1CCC(C(=O)Nc2nc(-c3ccccn3)cs2)CN1 | {
"ESOL (logS)": -4.524599799999999,
"LogP": 1.6697999999999997,
"Molecular Weight": 302.35900000000004,
"QED": 0.9030464748077472
} | C14H14N4O2S | ['[15*]C1CCC(=O)NC1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCC(=O)NC1', ['6', '15']], ['[14*]c1csc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
CC(=O)c1cc(-c2ccc3oc(=O)[nH]c3c2)[nH]c1C | {
"ESOL (logS)": -4.233966799999999,
"LogP": 2.6272200000000003,
"Molecular Weight": 256.26099999999997,
"QED": 0.6915904896665819
} | C14H12N2O3 | ['[6*]C(C)=O', '[14*]c1cc([16*])c(C)[nH]1', '[16*]c1ccc2oc(=O)[nH]c2c1'] | [['[6*]C(C)=O', '[14*]c1cc([16*])c(C)[nH]1', ['6', '16']], ['[14*]c1cc([16*])c(C)[nH]1', '[16*]c1ccc2oc(=O)[nH]c2c1', ['14', '16']]] |
Nc1c(-c2ccccn2)nnn1-c1cccc2ccccc12 | {
"ESOL (logS)": -4.6361822,
"LogP": 3.064700000000001,
"Molecular Weight": 287.326,
"QED": 0.6148647558317336
} | C17H13N5 | ['[9*]n1nnc([14*])c1N', '[14*]c1ccccn1', '[16*]c1cccc2ccccc12'] | [['[9*]n1nnc([14*])c1N', '[16*]c1cccc2ccccc12', ['9', '16']], ['[9*]n1nnc([14*])c1N', '[14*]c1ccccn1', ['14', '14']]] |
COc1ccc(Oc2ncnc(-n3cnc4ccccc43)c2N)cc1 | {
"ESOL (logS)": -6.353894200000001,
"LogP": 3.1986000000000008,
"Molecular Weight": 333.3510000000001,
"QED": 0.6168439999324674
} | C18H15N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ncnc([14*])c1N', '[9*]n1cnc2ccccc21'] | [['[3*]O[3*]', '[14*]c1ncnc([14*])c1N', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1cnc2ccccc21', '[14*]c1ncnc([14*])c1N', ['9', '14']]] |
Cc1cc(NC(=O)C(C)Nc2c(C)nn(-c3ccccc3)c2C)no1 | {
"ESOL (logS)": -7.147809600000002,
"LogP": 3.224660000000002,
"Molecular Weight": 339.39900000000006,
"QED": 0.7453356255908706
} | C18H21N5O2 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[9*]n1nc(C)c([16*])c1C', '[16*]c1ccccc1', ['9', '16']]] |
CCn1c(-c2c(C)noc2C)nc2cc(C#N)ccc21 | {
"ESOL (logS)": -4.656908400000002,
"LogP": 3.199720000000002,
"Molecular Weight": 266.30400000000003,
"QED": 0.7139221688218919
} | C15H14N4O | ['[8*]CC', '[9*]n1c([14*])nc2cc(C#N)ccc21', '[16*]c1c(C)noc1C'] | [['[8*]CC', '[9*]n1c([14*])nc2cc(C#N)ccc21', ['8', '9']], ['[9*]n1c([14*])nc2cc(C#N)ccc21', '[16*]c1c(C)noc1C', ['14', '16']]] |
CNC(=O)CCCC(O)c1cc(C(C)C)ccc1OC | {
"ESOL (logS)": -8.166185,
"LogP": 2.768300000000001,
"Molecular Weight": 279.38000000000005,
"QED": 0.8065872024427813
} | C16H25NO3 | ['[5*]NC', '[1*]C(=O)CCCC([8*])O', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(C)C', '[3*]OC'] | [['[1*]C(=O)CCCC([8*])O', '[5*]NC', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)CCCC([8*])O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(-c2ccccc2)cs1 | {
"ESOL (logS)": -9.103560800000002,
"LogP": 2.626500000000001,
"Molecular Weight": 487.55900000000014,
"QED": 0.5095976593543645
} | C22H21N3O6S2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCOCC1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[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*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[14... |
CCOC(=O)Cn1nc(C)n2c(cc3oc(C)cc32)c1=O | {
"ESOL (logS)": -4.287552399999999,
"LogP": 1.4221399999999997,
"Molecular Weight": 289.29100000000005,
"QED": 0.6813314420348854
} | C14H15N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1nc(C)n2c(cc3oc(C)cc32)c1=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)n2c(cc3oc(C)cc32)c1=O', ['8', '9']]] |
COc1cc(CNC(=O)c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc(OC)c1 | {
"ESOL (logS)": -10.609922800000005,
"LogP": 5.110200000000005,
"Molecular Weight": 435.5640000000003,
"QED": 0.6566112761341866
} | C27H33NO4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[15*]C12CC3CC(CC(C3)C1)C2', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4... |
COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3nn(CCc4ccccc4)cc23)cc1 | {
"ESOL (logS)": -10.493033800000003,
"LogP": 4.996900000000004,
"Molecular Weight": 449.51400000000024,
"QED": 0.3782596614818399
} | C27H23N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc2c([14*])nc([14*])nc2n1', '[16*]c1ccccc1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1cc2c([14*])nc([14*])nc2n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC[8*]', '[9*]n1cc2c([14*])nc([14*])nc2n1', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]... |
Cc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C2CC2)CC1 | {
"ESOL (logS)": -5.125541600000001,
"LogP": 0.9990199999999998,
"Molecular Weight": 337.44500000000016,
"QED": 0.8571067017713465
} | C16H23N3O3S | ['[16*]c1cc(S(N)(=O)=O)ccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N1CCC([15*])CC1', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(S(N)(=O)=O)ccc1C', ['6', '16']]] |
COc1ccc(C(=O)NCCOc2ccccc2F)cc1OC | {
"ESOL (logS)": -8.340429400000001,
"LogP": 2.651700000000001,
"Molecular Weight": 319.33200000000005,
"QED": 0.7972623219417757
} | C17H18FNO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*]... |
CN1CCN(C(=O)C2(C)Sc3ccccc3NC2=O)CC1 | {
"ESOL (logS)": -2.939503600000001,
"LogP": 1.2634999999999998,
"Molecular Weight": 305.40300000000013,
"QED": 0.793883984840304
} | C15H19N3O2S | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[13*]C1(C)Sc2ccccc2NC1=O'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1(C)Sc2ccccc2NC1=O', ['6', '13']]] |
Cc1c(-c2nnc(-c3ccccn3)o2)nnn1-c1ccccc1Cl | {
"ESOL (logS)": -5.803205200000001,
"LogP": 3.341120000000002,
"Molecular Weight": 338.75800000000004,
"QED": 0.5694341042957259
} | C16H11ClN6O | ['[9*]n1nnc([14*])c1C', '[14*]c1nnc([14*])o1', '[14*]c1ccccn1', '[16*]c1ccccc1Cl'] | [['[9*]n1nnc([14*])c1C', '[16*]c1ccccc1Cl', ['9', '16']], ['[9*]n1nnc([14*])c1C', '[14*]c1nnc([14*])o1', ['14', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1ccccn1', ['14', '14']]] |
COc1ccccc1CC(=O)N(C)CCN1CCCC1 | {
"ESOL (logS)": -6.924453,
"LogP": 1.7918999999999998,
"Molecular Weight": 276.38,
"QED": 0.7939515421125528
} | C16H24N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCOC(=O)CN(C(=O)c1cc(C)no1)C1CC1 | {
"ESOL (logS)": -5.4990276,
"LogP": 1.15072,
"Molecular Weight": 252.26999999999998,
"QED": 0.7349048635747688
} | C12H16N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1cc(C)no1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']]] |
O=[N+]([O-])c1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[nH]c2-c2ccc([N+](=O)[O-])cc2)cc1 | {
"ESOL (logS)": -10.073728600000003,
"LogP": 4.191700000000002,
"Molecular Weight": 474.34800000000007,
"QED": 0.3064382044405399
} | C17H10F4N4O6S | ['[16*]c1ccc([N+](=O)[O-])cc1', '[14*]c1nc(S(=O)(=O)C(F)(F)C(F)F)[nH]c1[14*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[14*]c1nc(S(=O)(=O)C(F)(F)C(F)F)[nH]c1[14*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']], ['[14*]c1nc(S(=O)(=O)C(F)(F)C(F)F)[nH]c1[14*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']]] |
O=C(O)C(=O)O.O=Cc1cc(Cl)ccc1OCCN1CCC(Cc2ccccc2)CC1 | {
"ESOL (logS)": -9.629281000000004,
"LogP": 3.641600000000003,
"Molecular Weight": 447.91500000000036,
"QED": 0.4927984711147722
} | C23H26ClNO6 | ['O=C(O)C(=O)O', '[16*]c1ccc(Cl)cc1C=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1C=O', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C#CCN(CC#C)Cc1cc(Br)c(OC)s1 | {
"ESOL (logS)": -6.821059000000001,
"LogP": 2.587600000000001,
"Molecular Weight": 298.205,
"QED": 0.7748112692608233
} | C12H12BrNOS | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]CC#C', '[4*]C[8*]', '[14*]c1cc(Br)c([14*])s1', '[3*]OC'] | [['[3*]OC', '[14*]c1cc(Br)c([14*])s1', ['3', '14']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(Br)c([14*])s1', ['8', '14']]] |
C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)[NH+](C)CC(=O)Nc1ccccc1Br | {
"ESOL (logS)": -7.675256,
"LogP": 1.7006999999999999,
"Molecular Weight": 449.32500000000005,
"QED": 0.6275400596818884
} | C20H23BrN3O4+ | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', '[5*][NH+]([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Br'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*][NH+]([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1Br', ['5', '16']]] |
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CN=C(SCc3ccc(C(=O)OC)cc3)N1[C@@]2(Cc1ccccc1)C(=O)OC.O=C(O)C(F)(F)F | {
"ESOL (logS)": -10.318325800000004,
"LogP": 3.169100000000001,
"Molecular Weight": 649.6440000000003,
"QED": 0.35114220498377136
} | C30H30F3N3O8S | ['[8*]CC', '[10*]N1C(=O)[C@H]2[C@H]3CN=C(S[11*])N3C([13*])([13*])[C@H]2C1=O', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]OC', '[8*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[3*]OC', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[10*]N1C(=O)[C@H]2[C@H]3CN=C(S[11*])N3C([13*])([13*])[C@H]2C1=O', ['4', '11']], ['[1*]C([6*])=O', '[10*]N1C(=O)[C@H]2[C@H]3CN=C(S[11*])N3C([13*])([13*])[C@H]2C1=O', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', [... |
Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NC2CCS(=O)(=O)C2)cc1 | {
"ESOL (logS)": -6.533557600000002,
"LogP": 1.6622199999999998,
"Molecular Weight": 388.4450000000002,
"QED": 0.7581264400831628
} | C19H20N2O5S | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1ccco1', '[5*]N[5*]', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[1*]C(=O)C(=[7*])N[5*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[1*]C(=O)C(=[7*])N[5*]', '[7*]=Cc1ccco1', ['7', '7']]] |
CN(Cc1ccco1)C1CN(c2nncs2)CC2CCCOC21 | {
"ESOL (logS)": -5.827106000000001,
"LogP": 2.2469,
"Molecular Weight": 334.4450000000001,
"QED": 0.8546991585590242
} | C16H22N4O2S | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N1CC([15*])C2OCCCC2C1', '[14*]c1nncs1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CC([15*])C2OCCCC2C1', '[14*]c1nncs1', ['5', '14']], ['[5*]N([5*])C', '[5*]N1CC([15*])C2OCCCC2C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)CC/C(=N\OCc3cn(-c4cccc(Br)c4)nn3)C(C)(C)[C@@H]2CC[C@@]1(C)O | {
"ESOL (logS)": -20.04399199999999,
"LogP": 10.70529999999999,
"Molecular Weight": 693.8149999999999,
"QED": 0.16743125577073023
} | C39H57BrN4O2 | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=CCC[8*]', '[3*]O/N=C1\\CC[C@]2(C)[C@@H]([15*])[C@](C)(O)CC[C@H]2C1(C)C', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1cccc(Br)c1'] | [['[3*]O/N=C1\\CC[C@]2(C)[C@@H]([15*])[C@](C)(O)CC[C@H]2C1(C)C', '[4*]C[8*]', ['3', '4']], ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCC[8*]', ['7', '7']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[7*]=CCC[8*]', '[3*]O... |
CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-] | {
"ESOL (logS)": -16.045692800000005,
"LogP": 0.5056000000000072,
"Molecular Weight": 814.7040000000004,
"QED": 0.1275789589966325
} | C40H54Br2N4O4 | ['[4*]CC(C)(C)C[8*]', '[10*]N1C(=O)c2ccccc2C1=O', '[5*][N+]([5*])(C)C', '[4*]CCCCCC[4*]', '[5*][N+]([5*])(C)C', '[4*]CC(C)(C)C[8*]', '[10*]N1C(=O)c2cccc3cccc(c23)C1=O', '[Br-]', '[Br-]'] | [['[4*]CC(C)(C)C[8*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC(C)(C)C[8*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC(C)(C)C[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[4*]CC(C)(C)C[8*]', '[10*]N1C(=... |
O=C(c1ccc(F)c(C(F)(F)F)c1)N1CC(O)C1 | {
"ESOL (logS)": -3.060334,
"LogP": 1.6612,
"Molecular Weight": 263.19,
"QED": 0.7827412083791743
} | C11H9F4NO2 | ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F', '[5*]N1CC(O)C1'] | [['[1*]C([6*])=O', '[5*]N1CC(O)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]] |
CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2(C)CCS(=O)(=O)C2)c1 | {
"ESOL (logS)": -7.733826600000003,
"LogP": 2.611200000000001,
"Molecular Weight": 474.9630000000003,
"QED": 0.7174721827286924
} | C19H20ClFN2O5S2 | ['[5*]N([5*])C', '[16*]c1ccc(F)cc1', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1(C)CCS(=O)(=O)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C)CCS(=O)(=O)C1', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['6', '16']]] |
CCCN(C(=O)NC)C(=O)c1cccc(-c2ccccc2)c1 | {
"ESOL (logS)": -6.672970000000001,
"LogP": 3.545200000000002,
"Molecular Weight": 296.37,
"QED": 0.9377426537211292
} | C18H20N2O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
Cc1csc(C(C#N)C(=O)c2cn(-c3ccccc3)nn2)n1 | {
"ESOL (logS)": -5.845043800000001,
"LogP": 2.5223000000000004,
"Molecular Weight": 309.35400000000004,
"QED": 0.6913332580993461
} | C15H11N5OS | ['[14*]c1nc(C)cs1', '[6*]C(=O)C([8*])C#N', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1'] | [['[6*]C(=O)C([8*])C#N', '[9*]n1cc([14*])nn1', ['6', '14']], ['[6*]C(=O)C([8*])C#N', '[14*]c1nc(C)cs1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['9', '16']]] |
CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.Cl | {
"ESOL (logS)": -10.268014200000003,
"LogP": 2.1175,
"Molecular Weight": 530.9660000000003,
"QED": 0.16197551068572
} | C21H31ClN6O8 | ['[1*]C(=O)C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@@]([13*])(N=[N+]=[N-])[C@@H]([15*])[C@H]1[15*]', '[9*]n1ccc(N)nc1=O', '[3*]O[3*]', '[1*]C(=O)C(C)C', '[3*]O[3*]', '[1*]C(=O)C(C)C', 'Cl'] | [['[1*]C(=O)C(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@]([13*])(N=[N+]=[N-])[C@@H]([15*])[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@]([13*])(N=[N+]=[N... |
NC(=O)C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 | {
"ESOL (logS)": -4.936988000000001,
"LogP": 2.8122000000000007,
"Molecular Weight": 340.2100000000001,
"QED": 0.8816458693860816
} | C15H15Cl2N3O2 | ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1cc2c(Cl)c(Cl)ccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(Cl)c(Cl)ccc2[nH]1', ['6', '14']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
COC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCCCC3)C2)cc1 | {
"ESOL (logS)": -6.710883000000003,
"LogP": 2.6682000000000006,
"Molecular Weight": 423.5350000000003,
"QED": 0.8032081202094493
} | C20H29N3O5S | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N1CCCCCC1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
O=C(N[C@@H](Cc1ccccc1)c1nc2ccsc2c(=O)o1)OCc1ccccc1 | {
"ESOL (logS)": -9.147681600000002,
"LogP": 4.459700000000003,
"Molecular Weight": 406.4630000000002,
"QED": 0.511255013587362
} | C22H18N2O4S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C[8*]', '[16*]c1ccccc1', '[14*]c1nc2ccsc2c(=O)o1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*][C@H]([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C[8*]', '[14*]c1nc2ccsc2c(=O)o1', ['8', '14']], ['[4*][C@H]([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*... |
Cc1ccnc(-c2ccc(NC(=O)NCC(=O)NCC(C)C)cc2)n1 | {
"ESOL (logS)": -7.4125766,
"LogP": 2.34572,
"Molecular Weight": 341.4150000000001,
"QED": 0.7512773348009898
} | C18H23N5O2 | ['[14*]c1nccc(C)n1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nccc(C)n1', '[16*]c1ccc([16*])cc1', ['1... |
CCc1ccc(S(=O)(=O)N[C@H]2CCCc3ccc(NC(=O)c4cccc(OC)c4)cc32)cc1 | {
"ESOL (logS)": -10.569893400000002,
"LogP": 4.865800000000004,
"Molecular Weight": 464.58700000000016,
"QED": 0.5226959002127797
} | C26H28N2O4S | ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[C@H]1CCCc2ccc([16*])cc21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[C@H]1CCCc2ccc([16*])cc21', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[5*]N[C@H]1CCCc2ccc([16*])cc21', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC', '[12*]S(=O)(=O)... |
O=C(CSc1ccncc1)OCc1cc(-c2ccc(F)cc2)on1 | {
"ESOL (logS)": -8.3571314,
"LogP": 3.7112000000000025,
"Molecular Weight": 344.367,
"QED": 0.5016004082055983
} | C17H13FN2O3S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccncc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccncc1', ['11', '16']], ['[14*]c1cc([14*])on1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CN(C(=O)CSc1nncn1C)C1CCCN(Cc2ccccc2F)C1 | {
"ESOL (logS)": -7.5910908,
"LogP": 2.169299999999999,
"Molecular Weight": 377.48900000000015,
"QED": 0.7224483963655607
} | C18H24FN5OS | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncn1C', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
CN(C)c1ccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3c4c5c(cc23)CCCN5CCC4)cc1 | {
"ESOL (logS)": -7.110723200000004,
"LogP": 4.465200000000004,
"Molecular Weight": 501.5560000000004,
"QED": 0.22795442989240586
} | C29H32N3Se+ | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[16*]c1c2ccc(=[N+](C)C)cc-2[se]c2c3c4c(cc12)CCCN4CCC3'] | [['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1c2ccc(=[N+](C)C)cc-2[se]c2c3c4c(cc12)CCCN4CCC3', ['16', '16']]] |
Cc1ccc(C)c(-c2ccc3c(c2)Cc2sc(N)nc2-3)c1.I | {
"ESOL (logS)": -6.196932000000001,
"LogP": 5.1983400000000035,
"Molecular Weight": 420.31899999999996,
"QED": 0.4302887934877846
} | C18H17IN2S | ['[16*]c1cc(C)ccc1C', '[16*]c1ccc2c(c1)Cc1sc(N)nc1-2', 'I'] | [['[16*]c1cc(C)ccc1C', '[16*]c1ccc2c(c1)Cc1sc(N)nc1-2', ['16', '16']]] |
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1cccs1 | {
"ESOL (logS)": -5.2513128,
"LogP": 1.2089999999999999,
"Molecular Weight": 336.394,
"QED": 0.9094970513819011
} | C14H12N2O4S2 | ['[1*]C(=O)C[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)c2ccccc2S1(=O)=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cn1cc(C(=O)CSc2ccccc2)cc1C(N)=O | {
"ESOL (logS)": -6.233309,
"LogP": 2.099,
"Molecular Weight": 274.345,
"QED": 0.6704709882905893
} | C14H14N2O2S | ['[14*]c1cc([16*])cn1C', '[4*]CC([6*])=O', '[11*]S[11*]', '[16*]c1ccccc1', '[6*]C(N)=O'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[6*]C(N)=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[4*]CC([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CC(C)CN(C)C(=O)c1n[nH]c2cc(O)c(C(=O)N(C)c3ccc(N4CCOCC4)cc3)cc12 | {
"ESOL (logS)": -8.597545800000002,
"LogP": 3.109700000000002,
"Molecular Weight": 465.5540000000003,
"QED": 0.5800816131880986
} | C25H31N5O4 | ['[4*]CC(C)C', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1n[nH]c2cc(O)c([16*])cc12', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2cc(O)c([16*])cc12', ['6', '14']], ['[1... |
CC(C)C(=O)c1ccccc1NC(=O)Cc1cn2ccsc2n1 | {
"ESOL (logS)": -7.3258268000000015,
"LogP": 3.415700000000002,
"Molecular Weight": 327.409,
"QED": 0.7304223665180365
} | C17H17N3O2S | ['[6*]C(=O)C(C)C', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(=O)C(C)C', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1', ['8', '14']]] |
CC1(C)CN(C(=O)C2CC(=O)N(c3cc(F)cc(F)c3)C2)CCO1 | {
"ESOL (logS)": -4.451507800000001,
"LogP": 1.9551,
"Molecular Weight": 338.35400000000016,
"QED": 0.8282204884269291
} | C17H20F2N2O3 | ['[5*]N1CCOC(C)(C)C1', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCOC(C)(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1cc(F)cc(F)c1', ['10', '16']]] |
C=CCOc1ccc(-c2nonc2NC(=O)CC)cc1 | {
"ESOL (logS)": -7.2478473999999995,
"LogP": 2.6499000000000006,
"Molecular Weight": 273.292,
"QED": 0.8185611106709665
} | C14H15N3O3 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nonc1[14*]', '[5*]N[5*]', '[1*]C(=O)CC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nonc1[14*]', ['5', '14']], ['[14*]c1nonc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCc1ccccc1-n1cnc2cc(C(=O)O)ccc21 | {
"ESOL (logS)": -5.517303000000002,
"LogP": 3.286100000000002,
"Molecular Weight": 266.3,
"QED": 0.7910591026117737
} | C16H14N2O2 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[9*]n1cnc2cc([16*])ccc21', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[9*]n1cnc2cc([16*])ccc21', ['6', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1cnc2cc([16*])ccc21', '[16*]c1ccccc1[16*]', ['9', '16']]] |
O=C(O)COc1ccc2c(c1)CCN(c1noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n1)C2 | {
"ESOL (logS)": -9.123796200000001,
"LogP": 4.800300000000003,
"Molecular Weight": 487.35600000000005,
"QED": 0.517522213102603
} | C21H15F6N3O4 | ['[4*]CC(=O)O', '[3*]O[3*]', '[5*]N1CCc2cc([16*])ccc2C1', '[14*]c1noc([14*])n1', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCc2cc([16*])ccc2C1', ['3', '16']], ['[5*]N1CCc2cc([16*])ccc2C1', '[14*]c1noc([14*])n1', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*... |
CC1Cc2c(NC(=O)Cn3cnc4ccccc43)nn(C)c2NC1=O | {
"ESOL (logS)": -4.599596200000001,
"LogP": 1.5391999999999997,
"Molecular Weight": 338.3710000000001,
"QED": 0.7573239105799149
} | C17H18N6O2 | ['[14*]c1nn(C)c2c1CC(C)C(=O)N2', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nn(C)c2c1CC(C)C(=O)N2', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
CN(C)c1ccc(-c2cc3cc(I)ccc3o2)cc1 | {
"ESOL (logS)": -6.445179600000003,
"LogP": 4.770400000000004,
"Molecular Weight": 363.19800000000004,
"QED": 0.6101447465360739
} | C16H14INO | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1cc2cc(I)ccc2o1'] | [['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1cc2cc(I)ccc2o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1cc(C(=O)Nc2ccc3c(ccn3CCN3CCOCC3)c2)on1 | {
"ESOL (logS)": -6.864340600000001,
"LogP": 2.52222,
"Molecular Weight": 354.41000000000014,
"QED": 0.7621889014385687
} | C19H22N4O3 | ['[14*]c1cc(C)no1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1ccc2cc([16*])ccc21', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc2cc([16*])ccc21', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']], ['[4*]CC[8*]', '[9*]n1ccc2cc([16*])ccc21', ['8', '9']]] |
CCC(C)n1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12 | {
"ESOL (logS)": -3.5416404,
"LogP": 1.27424,
"Molecular Weight": 303.36600000000004,
"QED": 0.7159368665199785
} | C15H21N5O2 | ['[8*]C(C)CC', '[9*]n1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12'] | [['[8*]C(C)CC', '[9*]n1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12', ['8', '9']]] |
COc1cccc(C(=O)Nc2ccc(OC)c(-n3cnnn3)c2)c1 | {
"ESOL (logS)": -6.2460676,
"LogP": 1.9317999999999997,
"Molecular Weight": 325.328,
"QED": 0.7705677079780775
} | C16H15N5O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])c([16*])c1', ['9', '1... |
CC(=O)Nc1ccc(C(=O)NC(C)c2cc(C)ccc2C)cc1 | {
"ESOL (logS)": -6.8247506000000016,
"LogP": 3.7528400000000026,
"Molecular Weight": 310.39700000000005,
"QED": 0.9032287949272003
} | C19H22N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cc(C)ccc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[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*])C', '[16*]c1cc(C)ccc1C', ['8', '16']]] |
CC1CN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC(C)O1 | {
"ESOL (logS)": -5.401230000000001,
"LogP": 2.3831000000000007,
"Molecular Weight": 339.3350000000001,
"QED": 0.8484399409583377
} | C13H16F3NO4S | ['[5*]N1CC(C)OC(C)C1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[12*]S(=O)(=O)c1ccccc1[16*]', ['3', '16']], ['[5*]N1CC(C)OC(C)C1', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']]] |
CC(CO)CNC(=O)NCCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.1138107999999995,
"LogP": 0.8853999999999996,
"Molecular Weight": 280.324,
"QED": 0.7226246771045899
} | C14H20N2O4 | ['[4*]CC(C)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)CO', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
O=C(CCc1ccccc1)Nc1nnc(C(F)(F)F)s1 | {
"ESOL (logS)": -6.308782600000001,
"LogP": 3.1282000000000014,
"Molecular Weight": 301.293,
"QED": 0.9436433001411649
} | C12H10F3N3OS | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CNC(=O)c1cn2ccnc(-c3ccccc3)c2n1 | {
"ESOL (logS)": -3.6603343999999995,
"LogP": 1.7558999999999998,
"Molecular Weight": 252.277,
"QED": 0.7556118136102834
} | C14H12N4O | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1cn2ccnc([14*])c2n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cn2ccnc([14*])c2n1', ['6', '14']], ['[14*]c1cn2ccnc([14*])c2n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccn2c(=NC(=O)C3CC3c3ccccc3C)[nH]nc2c1 | {
"ESOL (logS)": -4.536939,
"LogP": 2.5102399999999996,
"Molecular Weight": 306.369,
"QED": 0.7904757328987402
} | C18H18N4O | ['[6*]C(=O)N=c1[nH]nc2cc(C)ccn12', '[15*]C1CC1[15*]', '[16*]c1ccccc1C'] | [['[6*]C(=O)N=c1[nH]nc2cc(C)ccn12', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1C', ['15', '16']]] |
CCOC(=O)c1nc(N)c(=O)n(-c2ccccc2F)n1 | {
"ESOL (logS)": -3.5881716,
"LogP": 0.5255000000000002,
"Molecular Weight": 278.24300000000005,
"QED": 0.8216762284655297
} | C12H11FN4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nc([14*])nc(N)c1=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nc([14*])nc(N)c1=O', ['6', '14']], ['[9*]n1nc([14*])nc(N)c1=O', '[16*]c1ccccc1F', ['9', '16']]] |
CC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)nc1 | {
"ESOL (logS)": -9.5234628,
"LogP": 2.0100999999999996,
"Molecular Weight": 466.6290000000003,
"QED": 0.591137524165375
} | C21H30N4O4S2 | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O'] | [['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['... |
CCOCCn1cc(C2CCN(Cc3cccc(OCC(=O)O)c3)CC2)c2ccccc21 | {
"ESOL (logS)": -12.398726400000005,
"LogP": 4.520800000000004,
"Molecular Weight": 436.55200000000025,
"QED": 0.47357092061845557
} | C26H32N2O4 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1cc([16*])c2ccccc21', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(=O)O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8... |
CCCCCCCCCCOC1C(C(C)OCCCN(C)C)OC2OC3(CCCCC3)OC21 | {
"ESOL (logS)": -17.768157400000007,
"LogP": 5.669800000000006,
"Molecular Weight": 469.7070000000004,
"QED": 0.2715194209006419
} | C27H51NO5 | ['[4*]CCCCCCCCCC', '[3*]O[3*]', '[13*]C1OC2OC3(CCCCC3)OC2C1[15*]', '[4*]C([8*])C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N(C)C'] | [['[3*]O[3*]', '[4*]CCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1OC2OC3(CCCCC3)OC2C1[15*]', ['3', '15']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]C([8*])C', '[13*]C1OC2OC3(CCCCC3)OC2C1[15*]', ['8', '13']]] |
CC(=O)Nc1cccc(-n2nnnc2SCC(C)C)c1 | {
"ESOL (logS)": -6.376900000000001,
"LogP": 2.3688000000000002,
"Molecular Weight": 291.38,
"QED": 0.8561694952983052
} | C13H17N5OS | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[4*]CC(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc([16*])c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CCCOc1ccc(S(=O)(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc(O)c2c[nH]c3nncc-3c2n1 | {
"ESOL (logS)": -8.852383200000002,
"LogP": 2.3386999999999993,
"Molecular Weight": 497.5810000000002,
"QED": 0.3939336516905903
} | C23H27N7O4S | ['[4*]CCC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CC[C@@H]([15*])C1', '[5*]N(C)C', '[14*]c1nc(O)c2c[nH]c3nncc-3c2n1'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CC[C@@H]([15*])C1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N(C)C', '[5*]N1CC[C@@H]([15*])C1', ['5', '15']], ['[14*]c1nc(O)c2c[nH]c3nncc-3c2n1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ... |
N#Cc1cccnc1N1CCCC(C(=O)NC2CCCCC2)C1 | {
"ESOL (logS)": -5.316690800000001,
"LogP": 2.6185800000000006,
"Molecular Weight": 312.41700000000014,
"QED": 0.9312516492412404
} | C18H24N4O | ['[14*]c1ncccc1C#N', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[14*]c1ncccc1C#N', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CC1CCN([C@@H](C)CCOc2ccc(Cl)cc2)CC1.Cl | {
"ESOL (logS)": -8.311578600000004,
"LogP": 4.651100000000005,
"Molecular Weight": 318.28800000000007,
"QED": 0.7832965814901144
} | C16H25Cl2NO | ['[5*]N1CCC(C)CC1', '[4*]CC[C@@H]([4*])C', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', 'Cl'] | [['[3*]O[3*]', '[4*]CC[C@@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC[C@@H]([4*])C', '[5*]N1CCC(C)CC1', ['4', '5']]] |
CCCCCCS(=O)(=O)F | {
"ESOL (logS)": -5.6266245999999995,
"LogP": 1.866,
"Molecular Weight": 168.23299999999998,
"QED": 0.46359549102536834
} | C6H13FO2S | ['CCCCCCS(=O)(=O)F'] | [] |
CCCCCCCCCCCCCCCCCCOc1cc(O)c2c(c1)OC(c1ccc(OC)c(O)c1)CC2=O | {
"ESOL (logS)": -23.5070776,
"LogP": 9.453199999999997,
"Molecular Weight": 554.7680000000001,
"QED": 0.15856816832308743
} | C34H50O6 | ['[4*]CCCCCCCCCCCCCCCCCC', '[3*]O[3*]', '[13*]C1CC(=O)c2c(O)cc([16*])cc2O1', '[16*]c1ccc([16*])c(O)c1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCCCCCCCCCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[13*]C1CC(=O)c2c(O)cc([16*])cc2O1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[13*]C1CC(=O)c2c(O)cc([16*])cc2O1', '[16*]c1ccc([16*])c(O)c1', ['13', '16']]] |
OB(O)c1cc2cc(CSc3ccccc3)ccc2s1 | {
"ESOL (logS)": -6.0755626000000005,
"LogP": 2.873400000000001,
"Molecular Weight": 300.213,
"QED": 0.5748093454795076
} | C15H13BO2S2 | ['[16*]c1ccc2sc(B(O)O)cc2c1', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc2sc(B(O)O)cc2c1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CC(=O)c1ccc(NC(=O)CCNC(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -7.5423026,
"LogP": 2.647800000000001,
"Molecular Weight": 310.35299999999995,
"QED": 0.8054358365827778
} | C18H18N2O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1 | {
"ESOL (logS)": -11.226342200000005,
"LogP": 4.414540000000003,
"Molecular Weight": 507.61000000000035,
"QED": 0.48637829555823686
} | C28H34FN5O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N[... |
CCC(=O)OC1(C(C)C(=O)N(C)C2CCCCC2)CCN(CCc2ccccc2Cl)CC1 | {
"ESOL (logS)": -11.578409400000005,
"LogP": 5.097500000000005,
"Molecular Weight": 463.06200000000024,
"QED": 0.5042346884079316
} | C26H39ClN2O3 | ['[1*]C(=O)CC', '[3*]O[3*]', '[5*]N1CCC([15*])([15*])CC1', '[1*]C(=O)C([8*])C', '[5*]N([5*])C', '[15*]C1CCCCC1', '[4*]CC[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([8*])C', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])([15*])CC1', ['3', '4']], ['[4*]CC[8*]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C([8*])C', '[5*]N1CCC([15*])([15*])CC1', ['8', '15']... |
CSc1nc2c(c(-c3ccco3)c1C#N)CN(C)CC2 | {
"ESOL (logS)": -4.600846800000001,
"LogP": 2.9230800000000006,
"Molecular Weight": 285.37200000000007,
"QED": 0.7940731319479296
} | C15H15N3OS | ['[11*]SC', '[14*]c1nc2c(c([16*])c1C#N)CN(C)CC2', '[14*]c1ccco1'] | [['[11*]SC', '[14*]c1nc2c(c([16*])c1C#N)CN(C)CC2', ['11', '14']], ['[14*]c1ccco1', '[14*]c1nc2c(c([16*])c1C#N)CN(C)CC2', ['14', '16']]] |
Cc1ccsc1C(=O)Nc1nnc(-c2ccco2)o1 | {
"ESOL (logS)": -5.164438400000001,
"LogP": 2.9518200000000006,
"Molecular Weight": 275.28900000000004,
"QED": 0.7943246767319129
} | C12H9N3O3S | ['[14*]c1sccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1ccco1', ['14', '14']]] |
Cc1cc(CN(C)C(=O)c2cccc(NC(=O)C3CCCO3)c2)no1 | {
"ESOL (logS)": -6.767788200000001,
"LogP": 2.37272,
"Molecular Weight": 343.38300000000015,
"QED": 0.9008199112365569
} | C18H21N3O4 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(C)on... |
C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1 | {
"ESOL (logS)": -11.106071800000002,
"LogP": 6.390100000000003,
"Molecular Weight": 536.8240000000003,
"QED": 0.16888778557282683
} | C23H16Cl3N3O4S | ['[16*]c1ccc(/C(C)=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2oc(=O)ccc2c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2oc(=O)ccc2c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(/C(C)=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1', ['5', '16']]] |
O=C1CCC1c1ccccc1OCc1ccccc1 | {
"ESOL (logS)": -6.570963600000001,
"LogP": 3.712100000000002,
"Molecular Weight": 252.313,
"QED": 0.8287349446163396
} | C17H16O2 | ['[15*]C1CCC1=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[15*]C1CCC1=O', '[16*]c1ccccc1[16*]', ['15', '16']]] |
Nc1nc(-c2ccc(NC(=O)c3cc4cc(F)ccc4[nH]3)cc2)c[nH]1 | {
"ESOL (logS)": -5.902028399999999,
"LogP": 3.531600000000001,
"Molecular Weight": 335.342,
"QED": 0.46065267350486255
} | C18H14FN5O | ['[14*]c1c[nH]c(N)n1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2cc(F)ccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc(F)ccc2[nH]1', ['6', '14']], ['[14*]c1c[nH]c(N)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCOc1ccc(Nc2nc(N)nc(CN(C)C3CCCCC3)n2)cc1 | {
"ESOL (logS)": -8.753316800000002,
"LogP": 3.3606000000000025,
"Molecular Weight": 356.47400000000016,
"QED": 0.7859944749942372
} | C19H28N6O | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', '[4*]C[8*]', '[5*]N([5*])C', '[15*]C1CCCCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1nc([14*])n... |
CCOC1C2CCC1N(C(=O)c1cccc3c1OCCO3)CCO2 | {
"ESOL (logS)": -4.972749800000001,
"LogP": 1.8663,
"Molecular Weight": 333.3840000000002,
"QED": 0.8450882900212103
} | C18H23NO5 | ['[4*]CC', '[3*]O[3*]', '[5*]N1CCOC2CCC1C2[15*]', '[1*]C([6*])=O', '[16*]c1cccc2c1OCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCOC2CCC1C2[15*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCOC2CCC1C2[15*]', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1cccc2c1OCCO2', ['6', '16']]] |
Cc1cc(C)c[n+](CCCC#Cc2cc(C#CCCC[n+]3cc(C)cc(C)c3)c(C#CCCC[n+]3cc(C)cc(C)c3)cc2C#CCCC[n+]2cc(C)cc(C)c2)c1 | {
"ESOL (logS)": -18.914014400000003,
"LogP": 8.631560000000007,
"Molecular Weight": 767.1179999999998,
"QED": 0.06873402103563428
} | C54H62N4+4 | ['Cc1cc(C)c[n+](CCCC#Cc2cc(C#CCCC[n+]3cc(C)cc(C)c3)c(C#CCCC[n+]3cc(C)cc(C)c3)cc2C#CCCC[n+]2cc(C)cc(C)c2)c1'] | [] |
O=C(NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O)OCc1ccccc1 | {
"ESOL (logS)": -10.0314832,
"LogP": 2.3089999999999993,
"Molecular Weight": 409.48600000000016,
"QED": 0.5539277686877303
} | C23H27N3O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCC[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]C[8*]... |
COc1cn(CC(=O)NC(C)(C)C)c(CN2CCOCC2)cc1=O | {
"ESOL (logS)": -5.550398000000001,
"LogP": 0.6038000000000006,
"Molecular Weight": 337.4200000000001,
"QED": 0.851953993112511
} | C17H27N3O4 | ['[3*]OC', '[9*]n1cc([16*])c(=O)cc1[14*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1cc([16*])c(=O)cc1[14*]', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c(=O)cc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([16*])c(=O)cc1[14*]', ['8', '14']]] |
Cc1cc(-c2cc3ccccc3oc2=O)n(-c2nc(-c3ccccc3)cs2)n1 | {
"ESOL (logS)": -7.252678200000002,
"LogP": 5.077620000000003,
"Molecular Weight": 385.44800000000004,
"QED": 0.40653919259180027
} | C22H15N3O2S | ['[9*]n1nc(C)cc1[14*]', '[16*]c1cc2ccccc2oc1=O', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[9*]n1nc(C)cc1[14*]', '[14*]c1csc([14*])n1', ['9', '14']], ['[9*]n1nc(C)cc1[14*]', '[16*]c1cc2ccccc2oc1=O', ['14', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C1c2cc(COc3ccccc3)nn2CCN1c1ccccn1 | {
"ESOL (logS)": -6.042207400000001,
"LogP": 2.517500000000001,
"Molecular Weight": 320.35200000000003,
"QED": 0.7409600058163666
} | C18H16N4O2 | ['[10*]N1CCn2nc([14*])cc2C1=O', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[10*]N1CCn2nc([14*])cc2C1=O', ['8', '14']], ['[10*]N1CCn2nc([14*])cc2C1=O', '[14*]c1ccccn1', ['10', '14']]] |
CCCN(CCC)c1cccc2nc(Nc3c(C)cc(C)cc3C)[nH]c12 | {
"ESOL (logS)": -10.553802800000003,
"LogP": 5.858160000000005,
"Molecular Weight": 350.5100000000001,
"QED": 0.5608621865629321
} | C22H30N4 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[14*]c1nc2cccc([16*])c2[nH]1', '[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cccc([16*])c2[nH]1', ['5', '14']], ['[5*]N([5*])[5*]', '[14*]c1nc2cccc([16*])c2[nH]1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']]] |
Cc1nn(C)c(C)c1C[C@@H](C)C(=O)[C@@H](C#N)c1ccc(F)cn1 | {
"ESOL (logS)": -6.813512400000001,
"LogP": 2.626120000000001,
"Molecular Weight": 314.36400000000003,
"QED": 0.8502527568027259
} | C17H19FN4O | ['[16*]c1c(C)nn(C)c1C', '[8*]C[C@@H](C)C(=O)[C@H]([8*])C#N', '[14*]c1ccc(F)cn1'] | [['[8*]C[C@@H](C)C(=O)[C@H]([8*])C#N', '[14*]c1ccc(F)cn1', ['8', '14']], ['[8*]C[C@@H](C)C(=O)[C@H]([8*])C#N', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
CCCCn1nc(-c2ccc(OCC)cc2)cc(CO)c1=O | {
"ESOL (logS)": -8.137600800000001,
"LogP": 2.6014000000000013,
"Molecular Weight": 302.374,
"QED": 0.853597686212252
} | C17H22N2O3 | ['[8*]CCCC', '[9*]n1nc([14*])cc([16*])c1=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CCCC', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '9']], ['[8*]CO', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '16']], ['[9*]n1nc([14*])cc([16*])c1=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(=O)c1ccc(F)c(N2CCN(c3ncccn3)CC2)c1 | {
"ESOL (logS)": -4.9433764,
"LogP": 2.1449,
"Molecular Weight": 300.33700000000005,
"QED": 0.8129398645637561
} | C16H17FN4O | ['[6*]C(C)=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']]] |
CCCc1c(CO)nnn1CC(=O)N1CCc2ccccc2C1 | {
"ESOL (logS)": -5.9171258,
"LogP": 1.3077999999999992,
"Molecular Weight": 314.389,
"QED": 0.903036281997587
} | C17H22N4O2 | ['[8*]CCC', '[9*]n1nnc([14*])c1[14*]', '[8*]CO', '[1*]C(=O)C[8*]', '[5*]N1CCc2ccccc2C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])c1[14*]', ['8', '9']], ['[8*]CCC', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[8*]CO', '[9*]n1nnc([14*])c1[14*]', ['8', '14']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.