smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCc1ccccc1Nc1ncnc(Oc2cccnc2)c1N | {
"ESOL (logS)": -7.1554364,
"LogP": 3.5521000000000003,
"Molecular Weight": 307.357,
"QED": 0.7493736688117331
} | C17H17N5O | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[3*]O[3*]', '[14*]c1ncnc([14*])c1N', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCC/C=C\CO2 | {
"ESOL (logS)": -3.9762424000000003,
"LogP": 2.71838,
"Molecular Weight": 367.3650000000002,
"QED": 0.7439188023027719
} | C18H17N5O4 | ['[3*]OC', '[16*]c1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCC/C=C\\CO2'] | [['[3*]OC', '[16*]c1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCC/C=C\\CO2', ['3', '16']]] |
O=C(Nc1ccc(OCC2CCOCC2)cc1)c1ccccn1 | {
"ESOL (logS)": -7.124446800000001,
"LogP": 3.139300000000002,
"Molecular Weight": 312.36899999999997,
"QED": 0.9211534583920782
} | C18H20N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCOCC1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']]] |
CCCCC1OCc2c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc(C)c2O1 | {
"ESOL (logS)": -20.1371666,
"LogP": 9.803519999999999,
"Molecular Weight": 757.8950000000001,
"QED": 0.10989548951584316
} | C50H49NO2P2+2 | ['[8*]CCCC', '[13*]C1OCc2c([16*])c([14*])nc(C)c2O1', '[8*]C[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[8*]C[P+](c1ccccc1)(c1ccccc1)c1ccccc1'] | [['[8*]CCCC', '[13*]C1OCc2c([16*])c([14*])nc(C)c2O1', ['8', '13']], ['[8*]C[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[13*]C1OCc2c([16*])c([14*])nc(C)c2O1', ['8', '14']], ['[8*]C[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[13*]C1OCc2c([16*])c([14*])nc(C)c2O1', ['8', '16']]] |
N#Cc1cnn2c1nc(O)c1cccc(N)c12 | {
"ESOL (logS)": -1.3647556,
"LogP": 1.04198,
"Molecular Weight": 225.211,
"QED": 0.5565769343912568
} | C11H7N5O | ['N#Cc1cnn2c1nc(O)c1cccc(N)c12'] | [] |
COCCN(CCC#N)C(=O)C1CCCCCC1 | {
"ESOL (logS)": -7.1242719999999995,
"LogP": 2.3454800000000002,
"Molecular Weight": 252.35799999999992,
"QED": 0.6817688791384552
} | C14H24N2O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CCC#N', '[1*]C([6*])=O', '[15*]C1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCCC1', ['6', '15']]] |
C[C@H](O)[C@@]1(O)CC[C@@H]2[C@H]3CC[C@@]4(C)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C | {
"ESOL (logS)": -4.809326600000002,
"LogP": 3.892000000000003,
"Molecular Weight": 350.5430000000001,
"QED": 0.6721795195875371
} | C22H38O3 | ['[8*][C@H](C)O', '[15*][C@@]1(O)CC[C@@H]2[C@H]3CC[C@@]4(C)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C'] | [['[8*][C@H](C)O', '[15*][C@@]1(O)CC[C@@H]2[C@H]3CC[C@@]4(C)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C', ['8', '15']]] |
O=C(Nc1cncc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)cc1F | {
"ESOL (logS)": -10.113651400000002,
"LogP": 5.4193000000000024,
"Molecular Weight": 475.4020000000002,
"QED": 0.41316981086392673
} | C22H17F4N5O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cncc([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cncc([... |
COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2c(OC)cccc2OC)cc1 | {
"ESOL (logS)": -10.996931800000004,
"LogP": 5.823700000000006,
"Molecular Weight": 425.4840000000002,
"QED": 0.27566322600870696
} | C27H23NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[7*]=Cc1nc2ccccc2cc1[16*]', '[6*]C(=O)C=[7*]', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cccc([16*])c1[16*]', ['6', '16']], ['[7*]=Cc1nc2ccccc2cc1[16*]', '[6*]C(=O)C=[7*]', ['7', '7']], ['[16*]c1ccc([16*])cc1', '[7*]=Cc1nc2... |
CC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccccc1 | {
"ESOL (logS)": -5.9850328,
"LogP": 1.136,
"Molecular Weight": 353.44399999999996,
"QED": 0.738038531151363
} | C16H23N3O4S | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*][C@H]1CCS(=O)(=O)C1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[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(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CCS(=O)(=O)C1', ['5', '15']]] |
CC(=O)NCCNC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12 | {
"ESOL (logS)": -6.8310914,
"LogP": 0.2177,
"Molecular Weight": 376.44200000000006,
"QED": 0.5732261744679572
} | C16H20N6O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[14*]c1nnc2n(C)c(=O)c3sccc3n12'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1nnc2n(C)c(=O)c3sccc3n12', ['8', '14']]] |
COc1ccc(-c2nc(C)nc(N)n2)cc1C(C)(C)C | {
"ESOL (logS)": -4.335834,
"LogP": 2.7353200000000006,
"Molecular Weight": 272.352,
"QED": 0.9094913829612873
} | C15H20N4O | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nc(C)nc(N)n1', '[8*]C(C)(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[14*]c1nc(C)nc(N)n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
COc1cc2c(cc1OC)C[C@H](NC(=O)CC(c1ccccc1)c1ccccc1)[C@@H](O)C2 | {
"ESOL (logS)": -9.737787400000002,
"LogP": 3.870300000000003,
"Molecular Weight": 431.5320000000001,
"QED": 0.596011151933888
} | C27H29NO4 | ['[3*]OC', '[15*][C@H]1Cc2cc([16*])c([16*])cc2C[C@@H]1O', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*][C@H]1Cc2cc([16*])c([16*])cc2C[C@@H]1O', ['3', '16']], ['[3*]OC', '[15*][C@H]1Cc2cc([16*])c([16*])cc2C[C@@H]1O', ['3', '16']], ['[5*]N[5*]', '[15*][C@H]1Cc2cc([16*])c([16*])cc2C[C@@H]1O', ['5', '15']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', ['8',... |
CCC(=O)Nc1ccc(C)c(NCc2csc(CC)n2)c1 | {
"ESOL (logS)": -8.269219800000002,
"LogP": 3.9745200000000027,
"Molecular Weight": 303.43100000000004,
"QED": 0.8485640664958374
} | C16H21N3OS | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[8*]CC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']]] |
NC(=O)Nc1ccc(NC(=O)CCC(=O)c2cccs2)cc1 | {
"ESOL (logS)": -7.575083,
"LogP": 2.840300000000002,
"Molecular Weight": 317.36999999999995,
"QED": 0.7138966405880955
} | C15H15N3O3S | ['[1*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CCC([6*])=O', '[14*]c1cccs1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CCC([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CCOC(=O)COc1nc(C)cc(COC)c1C#N | {
"ESOL (logS)": -6.373042199999999,
"LogP": 1.35,
"Molecular Weight": 264.28099999999995,
"QED": 0.7212590253047361
} | C13H16N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1nc(C)cc([16*])c1C#N', '[4*]C[8*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(C)cc([16*])c1C#N', ['3', '14']], ['[4*]C[8*]', '[14*]c1nc(C)cc([16*])c1C#N', ['8', '16']]] |
CCCCN(C)C(=O)Cn1nnc2sc3c(c2c1=O)CCC(C)C3 | {
"ESOL (logS)": -6.713395400000001,
"LogP": 2.2363,
"Molecular Weight": 348.47200000000015,
"QED": 0.8308981609986638
} | C17H24N4O2S | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1nnc2sc3c(c2c1=O)CCC(C)C3'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc2sc3c(c2c1=O)CCC(C)C3', ['8', '9']]] |
O=C1CCCN1c1ccccc1NC1CCOCC1 | {
"ESOL (logS)": -4.9247984,
"LogP": 2.4043,
"Molecular Weight": 260.337,
"QED": 0.907061773274862
} | C15H20N2O2 | ['[10*]N1CCCC1=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[15*]C1CCOCC1'] | [['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[10*]N1CCCC1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
CCC(=O)N(c1ccccc1)C1CCN(CCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -12.763552600000004,
"LogP": 5.358600000000005,
"Molecular Weight": 497.68300000000016,
"QED": 0.39986215574774414
} | C32H39N3O2 | ['[1*]C(=O)CC', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C([8*])([8*])CC[4*]', '[5*]N(C)C', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([8*])([8*])CC[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C([8*])([8*])CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C([8*])([8*])CC[4*]', '[... |
CC(N(C)C(=O)CNC(=O)Cc1ccccc1)C(C)(C)C | {
"ESOL (logS)": -6.5526523999999995,
"LogP": 2.2382999999999997,
"Molecular Weight": 290.40700000000004,
"QED": 0.903860939456573
} | C17H26N2O2 | ['[4*]C(C)C(C)(C)C', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C(C)(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cn1c(C2CC2)nc2cc(NC(=O)c3n[nH]c4ccccc34)ccc21 | {
"ESOL (logS)": -5.973508800000001,
"LogP": 3.5793000000000017,
"Molecular Weight": 331.3790000000001,
"QED": 0.6023267095681358
} | C19H17N5O | ['[14*]c1nc2cc([16*])ccc2n1C', '[15*]C1CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2n1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccccc12', ['6', '14']], ['[14*]c1nc2cc([16*])ccc2n1C', '[15*]C1CC1', ['14', '15']]] |
COc1ccc(S(=O)(=O)NCC(OC)c2ccc(C)s2)cc1 | {
"ESOL (logS)": -8.461620400000001,
"LogP": 2.7311200000000007,
"Molecular Weight": 341.45400000000006,
"QED": 0.8409010864973409
} | C15H19NO4S2 | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[3*]OC', '[14*]c1ccc(C)s1'] | [['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]CC([4*])[8*]', '[14*]c1ccc(C)s1', ['8', '14']]] |
CNC(=O)c1nn(CCOc2ccc(C)cc2)c(=O)c2ccccc12 | {
"ESOL (logS)": -6.586167400000001,
"LogP": 2.1435199999999996,
"Molecular Weight": 337.3790000000001,
"QED": 0.7740855180799335
} | C19H19N3O3 | ['[5*]NC', '[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2ccccc2c1=O', ['6', '14']], ['[4*]CC[8*]', '[9*]n1nc([14*])c2ccccc2c1=O', ['8', '9']]] |
COC1=CC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O | {
"ESOL (logS)": -12.162746200000004,
"LogP": 5.794300000000006,
"Molecular Weight": 356.5060000000001,
"QED": 0.3875244344708237
} | C23H32O3 | ['[7*]=CCC1=C(C)C(=O)C(OC)=CC1=O', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=C(C)C'] | [['[7*]=CCC1=C(C)C(=O)C(OC)=CC1=O', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=C(C)C', ['7', '7']]] |
O=C1Nc2ccc(F)cc2C(O)C1(Cc1ccccc1)Cc1ccccc1 | {
"ESOL (logS)": -7.475069200000003,
"LogP": 4.283000000000003,
"Molecular Weight": 361.41600000000005,
"QED": 0.7285530391499349
} | C23H20FNO2 | ['[15*]C1([15*])C(=O)Nc2ccc(F)cc2C1O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[15*]C1([15*])C(=O)Nc2ccc(F)cc2C1O', ['8', '15']], ['[8*]C[8*]', '[15*]C1([15*])C(=O)Nc2ccc(F)cc2C1O', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(OS(=O)(=O)c4ccc(C)cc4)c(NC(=O)c4ccc5c(c4)CCC(C)(C)O5)c(=O)oc3c2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | {
"ESOL (logS)": -16.1343822,
"LogP": 4.995340000000005,
"Molecular Weight": 879.8900000000001,
"QED": 0.08533654387601447
} | C43H45NO17S | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[16*]c1ccc2c([16*])c([16*])c(=O)oc2c1C', '[3*]OS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)CCC(C)(C)O2', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1... |
C=C(C)[C@@H]1CCC2=C[C@@H](O)C[C@@H](C)[C@]2(C)C1 | {
"ESOL (logS)": -4.142687200000002,
"LogP": 3.6960000000000024,
"Molecular Weight": 220.35599999999997,
"QED": 0.6680807860687086
} | C15H24O | ['C=C(C)[C@@H]1CCC2=C[C@@H](O)C[C@@H](C)[C@]2(C)C1'] | [] |
CCCCCCCCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CC[N+](C)(C)CCCCCCCCCCCCCCCC.[Br-].[Br-].[I-] | {
"ESOL (logS)": -34.2305982,
"LogP": 3.1902000000000097,
"Molecular Weight": 925.9309999999999,
"QED": 0.051582970575983995
} | C42H92Br2IN3 | ['[4*]CCCCCCCCCCCCCCCC', '[5*][N+]([5*])(C)C', '[4*]CC[4*]', '[5*][N+]([5*])(C)C', '[4*]CC[4*]', '[5*][N+]([5*])(C)C', '[4*]CCCCCCCCCCCCCCCC', '[Br-]', '[Br-]', '[I-]'] | [['[4*]CCCCCCCCCCCCCCCC', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]([5*])(C)C', ['4', '5']], ['[4*]CCCCCCCCCCCCCCCC', '[5*][N+]([5*])(C)C', ['4', '5']]] |
COC(=O)CC1C(=S)N(C)c2ccccc21 | {
"ESOL (logS)": -3.9105246000000005,
"LogP": 2.1105,
"Molecular Weight": 235.30800000000002,
"QED": 0.5798064267161127
} | C12H13NO2S | ['[3*]OC', '[1*]C(=O)CC1C(=S)N(C)c2ccccc21'] | [['[1*]C(=O)CC1C(=S)N(C)c2ccccc21', '[3*]OC', ['1', '3']]] |
COc1ccccc1CNc1nc2ccccc2o1 | {
"ESOL (logS)": -6.219146800000001,
"LogP": 3.448500000000002,
"Molecular Weight": 254.289,
"QED": 0.7742787494074276
} | C15H14N2O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1nc2ccccc2o1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2o1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC1CCc2c(sc3nc(-c4ccccn4)c(N)n23)C1 | {
"ESOL (logS)": -3.941029600000001,
"LogP": 3.1648000000000005,
"Molecular Weight": 284.3880000000001,
"QED": 0.7464658369509822
} | C15H16N4S | ['[14*]c1nc2sc3c(n2c1N)CCC(C)C3', '[14*]c1ccccn1'] | [['[14*]c1nc2sc3c(n2c1N)CCC(C)C3', '[14*]c1ccccn1', ['14', '14']]] |
CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1Cc1c(C)[nH]c2ccccc12 | {
"ESOL (logS)": -7.819953000000003,
"LogP": 4.797340000000004,
"Molecular Weight": 375.42400000000004,
"QED": 0.31595888846213727
} | C23H21NO4 | ['[1*]C(=O)CC', '[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1[16*]', '[8*]C[8*]', '[16*]c1c(C)[nH]c2ccccc12'] | [['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1[16*]', ['3', '16']], ['[8*]C[8*]', '[16*]c1ccc2c(C)cc(=O)oc2c1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1c(C)[nH]c2ccccc12', ['8', '16']]] |
COCCOCOc1ccc(-c2ccc(C(=O)O)cc2F)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C | {
"ESOL (logS)": -13.850912800000007,
"LogP": 7.206200000000007,
"Molecular Weight": 506.6140000000004,
"QED": 0.24544536112587328
} | C31H35FO5 | ['[3*]OC', '[4*]CC[4*]', '[3*]OCO[3*]', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc([16*])c(F)c1', '[6*]C(=O)O', '[16*]c1ccc2c(c1)C(C)(C)CCC2(C)C'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OCO[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OCO[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc([16*])c(F)c1', ['16', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc2c(c... |
COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)nc1 | {
"ESOL (logS)": -7.453713800000003,
"LogP": 3.076200000000001,
"Molecular Weight": 414.4690000000002,
"QED": 0.5195980154603063
} | C23H22N6O2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1c2c(c3ncnc(N)c31)CCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[9*]n1c2c(c3ncnc(N)c31)CCC2', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1cc(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)on1 | {
"ESOL (logS)": -6.343426800000001,
"LogP": 2.08862,
"Molecular Weight": 444.45100000000014,
"QED": 0.3773132183287933
} | C23H20N6O4 | ['[14*]c1cc(C)no1', '[14*]c1ncnc2c([16*])c[nH]c12', '[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([6*])=O', '[14*]c1ncnc2c([16*])c[nH]c12', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1cc(C)no1', '[14*]c1ncnc2c([16*])c[nH]c12', ['14', '14']]] |
CN(Cc1cccc(C#N)c1)C(=O)c1cc(Cl)c2c(c1)OCCO2 | {
"ESOL (logS)": -5.971948800000002,
"LogP": 3.255080000000002,
"Molecular Weight": 342.78200000000015,
"QED": 0.8585560126049425
} | C18H15ClN2O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(C#N)c1', '[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCCO2', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](CC(C)C)NC(N)=O)CC2)cc1 | {
"ESOL (logS)": -6.916260200000001,
"LogP": 0.9109200000000013,
"Molecular Weight": 396.51300000000015,
"QED": 0.7439793183823663
} | C18H28N4O4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']]] |
COC1CCCN1C(=O)/C=C/c1ccccc1 | {
"ESOL (logS)": -4.807690000000001,
"LogP": 2.2947000000000006,
"Molecular Weight": 231.29500000000004,
"QED": 0.7469380942830641
} | C14H17NO2 | ['[3*]OC', '[5*]N1CCCC1[13*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[5*]N1CCCC1[13*]', ['3', '13']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
CCOc1ccc(-c2nonc2NC(=O)CC(C)C)cc1OCC | {
"ESOL (logS)": -9.581723600000002,
"LogP": 3.518600000000002,
"Molecular Weight": 333.3880000000001,
"QED": 0.7951846417301343
} | C17H23N3O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nonc1[14*]', '[5*]N[5*]', '[1*]C(=O)CC(C)C', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nonc1[14*]', ['5', '14']], ['[14*]c1nonc1[14*]', '[16*]c1cc... |
Brc1nc2n(c1Br)CC1(CN3CCC1CC3)O2 | {
"ESOL (logS)": -3.253815600000001,
"LogP": 2.2649,
"Molecular Weight": 363.0530000000002,
"QED": 0.7087657879251437
} | C11H13Br2N3O | ['Brc1nc2n(c1Br)CC1(CN3CCC1CC3)O2'] | [] |
CC(C)CCO[C@@H]1CCN(C(=O)[C@@H]2CCCN2C(=O)C(C)C)C1 | {
"ESOL (logS)": -7.540792999999999,
"LogP": 2.2969999999999997,
"Molecular Weight": 324.46500000000003,
"QED": 0.753114781919166
} | C18H32N2O3 | ['[4*]CCC(C)C', '[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@H]([15*])C1', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC(C)C', ['3', '4']], ['[3*]O[3*]', '[5*]N1CC[C@@H]([15*])C1', ['3', '15']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']]] |
CN1CC(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1=O | {
"ESOL (logS)": -6.284479600000001,
"LogP": 2.8957000000000006,
"Molecular Weight": 310.3530000000001,
"QED": 0.9443874257081742
} | C18H18N2O3 | ['[15*]C1CC(=O)N(C)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', ['6', '15']]] |
Cc1cc2n(C3CCCC3)c3cc(N)ccc3n2n1 | {
"ESOL (logS)": -3.9025630000000007,
"LogP": 3.2947200000000008,
"Molecular Weight": 254.33700000000002,
"QED": 0.6772842539512334
} | C15H18N4 | ['[9*]n1c2cc(N)ccc2n2nc(C)cc12', '[15*]C1CCCC1'] | [['[9*]n1c2cc(N)ccc2n2nc(C)cc12', '[15*]C1CCCC1', ['9', '15']]] |
Cn1c(=O)c2c(ncn2CCSc2ccccc2F)n(C)c1=O | {
"ESOL (logS)": -5.2711442,
"LogP": 1.3650999999999995,
"Molecular Weight": 334.3760000000001,
"QED": 0.676183808546757
} | C15H15FN4O2S | ['[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', '[4*]CC[8*]', '[11*]S[11*]', '[16*]c1ccccc1F'] | [['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[11*]S[11*]', '[16*]c1ccccc1F', ['11', '16']]] |
Cn1cnc(S(=O)(=O)N(Cc2ccc(-n3cccn3)cc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2=O)c1 | {
"ESOL (logS)": -10.3190918,
"LogP": 2.5599800000000004,
"Molecular Weight": 581.6620000000001,
"QED": 0.27485668582172856
} | C29H27N9O3S | ['[12*]S(=O)(=O)c1cn(C)cn1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1', '[8*]CN1C(=O)C([15*])Cc2cc(C#N)ccc21', '[14*]c1cncn1C'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[5*]N([5*])[5*]', '[8*]CN1C(=O)C([15*])Cc2cc(C#N)ccc21', ['5', '15']], ['[8*]CN1C(=O)C([15*])Cc2cc(C#N)ccc21', '[14*]c1cncn1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1',... |
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3c(c1)OCO3)n2CC | {
"ESOL (logS)": -11.035536400000003,
"LogP": 3.386700000000002,
"Molecular Weight": 472.5670000000003,
"QED": 0.512161245374126
} | C23H28N4O5S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[9*]n1c([14*])nc2cc(S([12*])(=O)=O)ccc21', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[8*]CC'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c([14*])nc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[8*]CC', '[9*]n1c([14*])nc2cc(S([12*])(=O)=O)ccc21', ['... |
O=C(NC1CCCC1)c1cc(F)ccc1Br | {
"ESOL (logS)": -5.016270800000001,
"LogP": 3.260600000000002,
"Molecular Weight": 286.144,
"QED": 0.8879457352214173
} | C12H13BrFNO | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[16*]c1cc(F)ccc1Br'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1Br', ['6', '16']]] |
Cc1cc(C)cc(Nn2cnc(C)c2-c2ccccc2)c1 | {
"ESOL (logS)": -6.256553000000001,
"LogP": 4.350560000000002,
"Molecular Weight": 277.37100000000004,
"QED": 0.7709800398509493
} | C18H19N3 | ['[14*]c1c(C)ncn1Nc1cc(C)cc(C)c1', '[16*]c1ccccc1'] | [['[14*]c1c(C)ncn1Nc1cc(C)cc(C)c1', '[16*]c1ccccc1', ['14', '16']]] |
CCCCCCCCC(=O)NCc1ccc(N)c(OC)c1 | {
"ESOL (logS)": -11.018868600000001,
"LogP": 3.6442000000000014,
"Molecular Weight": 292.42300000000006,
"QED": 0.5108939087513059
} | C17H28N2O2 | ['[1*]C(=O)CCCCCCCC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(N)c([16*])c1', '[3*]OC'] | [['[1*]C(=O)CCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(N)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(N)c([16*])c1', ['8', '16']]] |
Cc1cc(C(=O)Nc2cccc(I)c2)nn1-c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -7.903108600000001,
"LogP": 5.056420000000002,
"Molecular Weight": 471.2200000000001,
"QED": 0.5436913368627541
} | C18H13F3IN3O | ['[9*]n1nc([14*])cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(I)c1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(I)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nc([14*])cc1C', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CC(NC(=O)N1CCCC1c1cccn1C)c1ccccn1 | {
"ESOL (logS)": -5.5535320000000015,
"LogP": 3.027800000000002,
"Molecular Weight": 298.39000000000004,
"QED": 0.9466267672973553
} | C17H22N4O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[14*]c1cccn1C', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1ccccn1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cccn1C', ['13', '14']]] |
COc1ccc(/C=C(\C)C(=O)c2cc(C)nc3ccccc23)cc1N | {
"ESOL (logS)": -7.315637200000002,
"LogP": 4.420220000000003,
"Molecular Weight": 332.4030000000001,
"QED": 0.43620709752420006
} | C21H20N2O2 | ['[3*]OC', '[7*]=Cc1ccc([16*])c(N)c1', '[6*]C(=O)C(=[7*])C', '[16*]c1cc(C)nc2ccccc12'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c(N)c1', ['3', '16']], ['[6*]C(=O)C(=[7*])C', '[16*]c1cc(C)nc2ccccc12', ['6', '16']], ['[7*]=Cc1ccc([16*])c(N)c1', '[6*]C(=O)C(=[7*])C', ['7', '7']]] |
FC(F)(F)c1ccccc1NCC12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -7.206356000000002,
"LogP": 5.333700000000003,
"Molecular Weight": 309.37500000000006,
"QED": 0.7950635950897478
} | C18H22F3N | ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)OC)c(CC)n1 | {
"ESOL (logS)": -10.765776400000004,
"LogP": 4.419100000000003,
"Molecular Weight": 443.50700000000023,
"QED": 0.4021641917027112
} | C25H25N5O3 | ['[8*]CC', '[14*]c1cc([16*])c([16*])c([14*])n1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1', '[1*]C([6*])=O', '[3*]OC', '[8*]CC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])c([16*])c([14*])n1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])c([14*])n1', ['6', '16']], ['[8*]CC', '[14*]c1cc([16*])c([16*])c([14*])n1', ['8', '14']], ['[8*]CC', '[14*]c1cc([16*])c([16*])c([... |
CC(Cc1ccccc1F)NC(=O)NCCC(F)(F)F | {
"ESOL (logS)": -7.049340200000001,
"LogP": 3.008300000000001,
"Molecular Weight": 292.27599999999995,
"QED": 0.8047900299516371
} | C13H16F4N2O | ['[4*]C(C)C[8*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1nn(C)c(C)c1CCC(=O)Nc1cc(C#N)ccc1Cl | {
"ESOL (logS)": -6.408102000000001,
"LogP": 3.133320000000001,
"Molecular Weight": 316.79200000000003,
"QED": 0.9416139472082433
} | C16H17ClN4O | ['[16*]c1c(C)nn(C)c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1cc(C#N)ccc1Cl'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C#N)ccc1Cl', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
O=C1COC2(CCN(CCc3ccccc3)C2)CN1c1ccccc1 | {
"ESOL (logS)": -6.412207,
"LogP": 2.737000000000001,
"Molecular Weight": 336.43500000000006,
"QED": 0.8606033963823846
} | C21H24N2O2 | ['[5*]N1CCC2(C1)CN([10*])C(=O)CO2', '[4*]CC[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N1CCC2(C1)CN([10*])C(=O)CO2', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCC2(C1)CN([10*])C(=O)CO2', '[16*]c1ccccc1', ['10', '16']]] |
CCCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCC(C)(C)O)CC2)c2ncnn12 | {
"ESOL (logS)": -14.203649200000005,
"LogP": 5.105900000000005,
"Molecular Weight": 612.7310000000001,
"QED": 0.20984283565981668
} | C34H40N6O5 | ['[8*]CCCC', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nc(=O)o[nH]1', '[15*][C@H]1CC[C@H]([15*])CC1', '[3*]O[3*]', '[4*]CC(C)(C)O'] | [['[3*]O[3*]', '[4*]CC(C)(C)O', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['3', '15']], ['[8*]CCCC', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', ['8', '14']], ['[8*]C[8*]', '[9*]n1c(=O)c([16*])c([14*])n2ncnc12', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c(=O)c([16*])c([14*])n... |
Cc1ccc(NC(=O)CCn2nc3ccccn3c2=O)cc1F | {
"ESOL (logS)": -5.5953456,
"LogP": 1.9723199999999999,
"Molecular Weight": 314.32000000000005,
"QED": 0.800344957915801
} | C16H15FN4O2 | ['[16*]c1ccc(C)c(F)c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1nc2ccccn2c1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1nc2ccccn2c1=O', ['8', '9']]] |
CCc1c(C(=O)NCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1 | {
"ESOL (logS)": -9.447773600000001,
"LogP": 3.689200000000003,
"Molecular Weight": 424.44800000000004,
"QED": 0.5672228587980466
} | C19H19F3N4O2S | ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO', '[14*]c1csc([14*])n1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1ncc([16*])c1[14*]', '[14*]c1csc([14*])n1', ['9', '14']], ['[14... |
CN(C)C(CNC(=O)NCC1Cc2ccccc2O1)c1cccs1 | {
"ESOL (logS)": -7.6977326,
"LogP": 2.6537000000000006,
"Molecular Weight": 345.4680000000001,
"QED": 0.8462337318976503
} | C18H23N3O2S | ['[5*]N(C)C', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1Cc2ccccc2O1', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1Cc2ccccc2O1', ['8', '13']], ['[4*]CC([4*])[8*]', '[14*]c1cccs1', ['8', '14'... |
NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccco3)c2C(F)(F)F)cc1 | {
"ESOL (logS)": -5.7743532,
"LogP": 1.7575,
"Molecular Weight": 386.31100000000004,
"QED": 0.6821836937899987
} | C14H9F3N4O4S | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[9*]n1nnc([14*])c1[14*]', '[6*]C([6*])=O', '[14*]c1ccco1', '[8*]C(F)(F)F'] | [['[6*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[6*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[8*]C(F)(F)F', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['9', '16']]] |
COC(=O)c1ccc(NC(=O)N(C)Cc2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -7.227672600000002,
"LogP": 3.1457000000000015,
"Molecular Weight": 328.36800000000005,
"QED": 0.8562861708122779
} | C18H20N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', [... |
CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(O[C@@]3(C)COC(C)=O)[C@@](C)(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O | {
"ESOL (logS)": -8.922038200000006,
"LogP": -0.7512999999999932,
"Molecular Weight": 658.6060000000003,
"QED": 0.2370854429770182
} | C29H38O17 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@]1(C)O[C@]23[C@H]([15*])[C@H]1C(=O)[C@@H]([15*])[C@]2([15*])[C@@H]([15*])[C@@H]([15*])[C@H]([15*])[C@]3(C)O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]',... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3',... |
CC(=O)NC(C(=O)N(C)Cc1ccc(F)cc1)C(C)C | {
"ESOL (logS)": -6.305350600000001,
"LogP": 1.9447999999999996,
"Molecular Weight": 280.343,
"QED": 0.8958623552134931
} | C15H21FN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(C)N1CCN(CC(C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O | {
"ESOL (logS)": -7.872109400000002,
"LogP": 3.094500000000002,
"Molecular Weight": 437.51200000000017,
"QED": 0.6672167525867587
} | C21H25F2N3O3S | ['[4*]C(C)C', '[5*]N1CCN([5*])S1(=O)=O', '[4*]CC(C)(O)C[8*]', '[9*]n1c2ccc(F)cc2c2cc(F)ccc21'] | [['[4*]C(C)C', '[5*]N1CCN([5*])S1(=O)=O', ['4', '5']], ['[4*]CC(C)(O)C[8*]', '[5*]N1CCN([5*])S1(=O)=O', ['4', '5']], ['[4*]CC(C)(O)C[8*]', '[9*]n1c2ccc(F)cc2c2cc(F)ccc21', ['8', '9']]] |
O=C(N[C@H]1CC[C@H](CN2C(=O)Cc3cc(Cl)ccc32)CC1)c1cc(C(F)(F)F)ccc1Cl | {
"ESOL (logS)": -9.321827600000004,
"LogP": 5.890100000000005,
"Molecular Weight": 485.3330000000002,
"QED": 0.5874475246961604
} | C23H21Cl2F3N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[8*]CN1C(=O)Cc2cc(Cl)ccc21', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[8*]CN1C(=O)Cc2cc(Cl)ccc21', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
Cc1ccc(-n2cc(C)c(C)c(C#N)c2=O)c(C)c1 | {
"ESOL (logS)": -3.800367200000001,
"LogP": 2.9428600000000014,
"Molecular Weight": 252.31699999999998,
"QED": 0.7829561623867934
} | C16H16N2O | ['[16*]c1ccc(C)cc1C', '[9*]n1cc(C)c(C)c(C#N)c1=O'] | [['[9*]n1cc(C)c(C)c(C#N)c1=O', '[16*]c1ccc(C)cc1C', ['9', '16']]] |
Nc1ccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)cn1 | {
"ESOL (logS)": -9.660114000000002,
"LogP": 4.707000000000002,
"Molecular Weight": 495.92000000000013,
"QED": 0.3972125915487801
} | C19H12ClF2N5O3S2 | ['[16*]c1ccc(N)nc1', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[12*]S(=O)(=O)c1cc(F)c([16*])cc1F', '[5*]N[5*]', '[14*]c1ncns1'] | [['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1cc(F)c([16*])cc1F', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)c([16*])cc1F', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncns1', ['5', '14']], ['[16*]c1ccc(N)nc1', '[16*]c1ccc(Cl)cc1[16*]', ['16', '16']]] |
O=C(CCSc1ccc(Br)cc1)Nc1cccnc1 | {
"ESOL (logS)": -7.864850400000002,
"LogP": 3.9650000000000025,
"Molecular Weight": 337.242,
"QED": 0.8398476019005237
} | C14H13BrN2OS | ['[1*]C(=O)CC[4*]', '[11*]S[11*]', '[16*]c1ccc(Br)cc1', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc(Br)cc1', ['11', '16']]] |
NC(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl | {
"ESOL (logS)": -6.494512200000001,
"LogP": 2.0982999999999996,
"Molecular Weight": 337.836,
"QED": 0.8453463680691009
} | C14H16ClN5OS | ['[4*]CC(N)=O', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[5*]N1CCCC1', '[16*]c1ccccc1Cl'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCCC1', '[9*]n1c([14*])nnc1[14*]', ['5', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1Cl', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']]] |
CCOCC(=O)NCCN1CCN(S(C)(=O)=O)CC1 | {
"ESOL (logS)": -5.634280800000003,
"LogP": -1.2836999999999956,
"Molecular Weight": 293.38900000000007,
"QED": 0.6321569797321839
} | C11H23N3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(C)(=O)=O', ['5', '12']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N(C)CC(=O)N[C@H](C(=O)O)[C@@H](C)OC | {
"ESOL (logS)": -23.907792099999995,
"LogP": -2.4280300000000086,
"Molecular Weight": 944.1049999999999,
"QED": 0.022922905924970753
} | C43H69N13O11 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]NC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N([5*])C'... | [['[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']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N(... |
COCCN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 | {
"ESOL (logS)": -10.555415800000002,
"LogP": 3.401600000000002,
"Molecular Weight": 512.9690000000002,
"QED": 0.48241120762149475
} | C26H26ClFN4O4 | ['[3*]OC', '[4*]CC[4*]', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[9*]n1ccccc1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]... |
Cc1cc(C(=O)N(Cc2ccccn2)C(C)C)c(C)n1-c1cccnc1 | {
"ESOL (logS)": -7.915402200000002,
"LogP": 3.9349400000000028,
"Molecular Weight": 348.45000000000005,
"QED": 0.7017393836073752
} | C21H24N4O | ['[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[4*]C(C)C', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[9*]n1c(C)cc([16*])c1C', '[16*]c1cccnc1', ['9', '16']]] |
COc1ccc(-c2nc(NCCOc3ccc(/C=C/C(=O)NO)cc3OC)cc3c2[nH]c2ccccc23)cc1 | {
"ESOL (logS)": -13.174551400000004,
"LogP": 5.409800000000004,
"Molecular Weight": 524.5770000000002,
"QED": 0.08351130890275653
} | C30H28N4O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc2c([nH]c3ccccc32)c([14*])n1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(=O)NO', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2c([nH]c3ccccc32)c([14*])n1', ['5', '14']], ['[... |
Cc1ccccc1C(C(=O)N(C)Cc1c(C)nn(C)c1C)N(C)C | {
"ESOL (logS)": -6.954647800000001,
"LogP": 2.6066600000000006,
"Molecular Weight": 328.46000000000004,
"QED": 0.8470660976331978
} | C19H28N4O | ['[16*]c1ccccc1C', '[1*]C(=O)C([4*])[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1c(C)nn(C)c1C', '[5*]N(C)C'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
COc1ccc(-n2c(-c3cn(-c4ccccc4)nc3-c3cc4ccccc4oc3=O)nc(-c3ccccc3)c2-c2ccccc2)cc1 | {
"ESOL (logS)": -13.926501800000004,
"LogP": 8.841000000000003,
"Molecular Weight": 612.6890000000003,
"QED": 0.1681788007223938
} | C40H28N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nc([14*])c1[14*]', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[16*]c1cc2ccccc2oc1=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1c([14*])nc([14*])c1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1c([14*])nc([14*])c1[14*]', '[9*]n1cc([16*])c([14*])n1', ['14', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1cc2ccccc2oc1=O', ['... |
Nc1nonc1-c1nnc(-c2cccc(F)c2O)o1 | {
"ESOL (logS)": -3.0562705999999995,
"LogP": 1.2134999999999996,
"Molecular Weight": 263.188,
"QED": 0.706429099749442
} | C10H6FN5O3 | ['[14*]c1nonc1N', '[14*]c1nnc([14*])o1', '[16*]c1cccc(F)c1O'] | [['[14*]c1nonc1N', '[14*]c1nnc([14*])o1', ['14', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc(F)c1O', ['14', '16']]] |
Cc1cccc2[nH]cc(CCN)c12 | {
"ESOL (logS)": -3.448169,
"LogP": 1.97752,
"Molecular Weight": 174.24699999999996,
"QED": 0.7178090773292026
} | C11H14N2 | ['[16*]c1c[nH]c2cccc(C)c12', '[8*]CCN'] | [['[8*]CCN', '[16*]c1c[nH]c2cccc(C)c12', ['8', '16']]] |
CCCC#CC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 | {
"ESOL (logS)": -5.163518800000002,
"LogP": 4.463200000000002,
"Molecular Weight": 317.694,
"QED": 0.7764069628283548
} | C14H11ClF3NO2 | ['CCCC#CC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21'] | [] |
CC(=O)N1CCc2ccc(Br)cc2C1 | {
"ESOL (logS)": -2.832418400000001,
"LogP": 2.353700000000001,
"Molecular Weight": 254.12699999999998,
"QED": 0.6955261109163127
} | C11H12BrNO | ['[1*]C(C)=O', '[5*]N1CCc2ccc(Br)cc2C1'] | [['[1*]C(C)=O', '[5*]N1CCc2ccc(Br)cc2C1', ['1', '5']]] |
Cc1nc(-c2ccc(OCc3nc(C4CC4)no3)cc2)no1 | {
"ESOL (logS)": -6.744657,
"LogP": 2.8844200000000013,
"Molecular Weight": 298.30199999999996,
"QED": 0.7152356769446198
} | C15H14N4O3 | ['[14*]c1noc(C)n1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']], ['[14*]c1noc(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCC(C)NC(=O)N(C)Cc1nc2cc(C(=O)N(C)C)ccc2n1C | {
"ESOL (logS)": -6.7472214,
"LogP": 2.215,
"Molecular Weight": 345.44700000000006,
"QED": 0.903125212280645
} | C18H27N5O2 | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2cc([16*])ccc2n1C', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2n1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2cc([16*])ccc2... |
CC1CCN(S(=O)(=O)c2ccc(NC(=O)N3c4ccccc4Sc4ccccc43)cc2)CC1 | {
"ESOL (logS)": -8.447147400000002,
"LogP": 5.942000000000005,
"Molecular Weight": 479.6270000000002,
"QED": 0.5045627966046805
} | C25H25N3O3S2 | ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1c2ccccc2Sc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1c2ccccc2Sc2ccccc21', ['1', '5']], ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
Cc1cc(=O)c(C(=O)NCC2COCCO2)nn1-c1ccccc1 | {
"ESOL (logS)": -4.8122628,
"LogP": 0.6861199999999998,
"Molecular Weight": 329.356,
"QED": 0.8921372103651536
} | C17H19N3O4 | ['[9*]n1nc([14*])c(=O)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1COCCO1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(=O)cc1C', ['6', '14']], ['[4*]C[8*]', '[13*]C1COCCO1', ['8', '13']], ['[9*]n1nc([14*])c(=O)cc1C', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(C(=O)Nc2cc(Br)c(=O)n(C)c2)cc1 | {
"ESOL (logS)": -5.3379536000000005,
"LogP": 2.4087000000000005,
"Molecular Weight": 337.17300000000006,
"QED": 0.935709976434724
} | C14H13BrN2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(Br)c(=O)n(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc(Br)c(=O)n(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Fc1ccccc1CCNCc1ccccc1 | {
"ESOL (logS)": -6.819187600000001,
"LogP": 3.1580000000000013,
"Molecular Weight": 229.298,
"QED": 0.7765124670776554
} | C15H16FN | ['[16*]c1ccccc1F', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1cccc(OCC#CCN2CCOCC2)c1 | {
"ESOL (logS)": -6.1169686,
"LogP": 1.7996999999999996,
"Molecular Weight": 275.34799999999996,
"QED": 0.766798145962469
} | C16H21NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC#CC[4*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC#CC[4*]', '[5*]N1CCOCC1', ['4', '5']]] |
CC(=O)NC(C(=O)NC12CC3CC(CC(C3)C1)C2)C1CCCC1 | {
"ESOL (logS)": -6.2532272,
"LogP": 2.7663,
"Molecular Weight": 318.46100000000007,
"QED": 0.8371913221609281
} | C19H30N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', '[15*]C1CCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['5', '15']], ['[1*]C(=O)C([4*])[8*]', '[15*]C1CCCC1', ['8', '15']]] |
O=C(NCc1nnc2ccccn12)c1ccc(-n2ccnn2)cc1 | {
"ESOL (logS)": -5.0330335999999996,
"LogP": 1.2399999999999998,
"Molecular Weight": 319.32800000000003,
"QED": 0.6110394817583734
} | C16H13N7O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC(O)CN)C2)c1 | {
"ESOL (logS)": -12.699984600000004,
"LogP": 3.3272000000000013,
"Molecular Weight": 529.6530000000004,
"QED": 0.33111783675080736
} | C29H40FN3O5 | ['[8*]CC', '[16*]c1cccc([16*])c1', '[16*]c1cccc(F)c1[16*]', '[4*]CCCC([8*])([8*])O', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC', '[5*]N1CCC[C@@H]([15*])C1', '[1*]C(=O)CC(O)CN'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(O)CN', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[4*]CCCC([8*])([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC([8*])([8*])O', '[5*]N1CCC[C@@H]([15*])C1', ['8', '15']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']], ['[... |
Oc1ccc2c(c1)C(c1cc(-c3cccs3)[nH]n1)NCC2 | {
"ESOL (logS)": -4.6414816000000005,
"LogP": 3.078900000000001,
"Molecular Weight": 297.3830000000001,
"QED": 0.6810039293968442
} | C16H15N3OS | ['[14*]c1cc(C2NCCc3ccc(O)cc32)n[nH]1', '[14*]c1cccs1'] | [['[14*]c1cc(C2NCCc3ccc(O)cc32)n[nH]1', '[14*]c1cccs1', ['14', '14']]] |
C[C@H]([NH2+]C[C@H](O)C1CCOCC1)c1ccc(F)cc1 | {
"ESOL (logS)": -5.7194704,
"LogP": 1.2376000000000003,
"Molecular Weight": 268.3519999999999,
"QED": 0.8437090218348905
} | C15H23FNO2+ | ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', '[4*]C[C@@H]([8*])O', '[15*]C1CCOCC1', '[16*]c1ccc(F)cc1'] | [['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[C@@H]([8*])O', '[15*]C1CCOCC1', ['8', '15']], ['[4*][C@H]([8*])C', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(c1ccccc1-c1ccc(F)cc1)N1CCc2c([nH]c3ccccc23)C1 | {
"ESOL (logS)": -6.743322400000004,
"LogP": 5.172500000000004,
"Molecular Weight": 370.4270000000001,
"QED": 0.5189743285717562
} | C24H19FN2O | ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[16*]c1ccc(F)cc1', '[5*]N1CCc2c([nH]c3ccccc23)C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2c([nH]c3ccccc23)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccc(F)cc1', ['16', '16']]] |
CCOC(=O)c1cc2c([nH]1)c(O)cc1c2ccn1Cc1ccccc1 | {
"ESOL (logS)": -7.030641000000001,
"LogP": 4.053200000000002,
"Molecular Weight": 334.37500000000006,
"QED": 0.5532576079558281
} | C20H18N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ccc2c3cc([14*])[nH]c3c(O)cc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ccc2c3cc([14*])[nH]c3c(O)cc21', ['6', '14']], ['[8*]C[8*]', '[9*]n1ccc2c3cc([14*])[nH]c3c(O)cc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(-c2nnc(-c3nc(C(C)C)cs3)o2)cc1 | {
"ESOL (logS)": -6.203216000000002,
"LogP": 4.291920000000004,
"Molecular Weight": 285.37200000000007,
"QED": 0.7199235200382381
} | C15H15N3OS | ['[16*]c1ccc(C)cc1', '[14*]c1nnc([14*])o1', '[14*]c1csc([14*])n1', '[8*]C(C)C'] | [['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1csc([14*])n1', ['14', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.594948400000002,
"LogP": 3.885600000000002,
"Molecular Weight": 389.8420000000001,
"QED": 0.7130916943637016
} | C22H16ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[13*]C1N=C(c2ccccc2)c2ccccc2NC1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*]C1N=C(c2ccccc2)c2ccccc2NC1=O', ['5', '13']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
COc1cccc(Cn2c([C@@H](N)C(C)C)nc3cc(C(F)(F)F)ccc32)c1 | {
"ESOL (logS)": -8.553656000000004,
"LogP": 4.767800000000004,
"Molecular Weight": 377.41,
"QED": 0.6969598857052591
} | C20H22F3N3O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1c([14*])nc2cc([16*])ccc21', '[8*][C@@H](N)C(C)C', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '9']], ['[8*][C@@H](N)C(C)C', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '16']]] |
O=S1(=O)N(CCC2CNCCO2)c2cc(F)ccc2N1c1ccccc1F | {
"ESOL (logS)": -6.5257782,
"LogP": 2.5462000000000007,
"Molecular Weight": 395.43100000000004,
"QED": 0.8644429889276005
} | C18H19F2N3O3S | ['[5*]N1c2ccc(F)cc2N([5*])S1(=O)=O', '[4*]CC[8*]', '[13*]C1CNCCO1', '[16*]c1ccccc1F'] | [['[4*]CC[8*]', '[5*]N1c2ccc(F)cc2N([5*])S1(=O)=O', ['4', '5']], ['[5*]N1c2ccc(F)cc2N([5*])S1(=O)=O', '[16*]c1ccccc1F', ['5', '16']], ['[4*]CC[8*]', '[13*]C1CNCCO1', ['8', '13']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.