smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC1=O | {
"ESOL (logS)": -20.39044229999999,
"LogP": -2.9609300000000225,
"Molecular Weight": 1534.811000000001,
"QED": 0.019824049983176443
} | C73H103N19O16S | ['[8*][C@@H](C)CC', '[13*][C@@H]1CSCC(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)NCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]CO', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[6*]C(N)=O', '[8*]C[8*]', '[16*]c1c[... | [['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[6*]C(N)=O', '[13*][C@@H]1CSCC(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)NCC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['6', '13']], ['[8*][C@@H](C)CC', '[13*]... |
CCC(=O)C(CCCCCCCOc1ccc(OCCCCCCCC(C(=O)CC)C(=O)CC)cc1)C(=O)CC | {
"ESOL (logS)": -27.361306000000006,
"LogP": 8.274200000000008,
"Molecular Weight": 558.8000000000004,
"QED": 0.08397986734944073
} | C34H54O6 | ['[4*]CCCCCCCC(C(=O)CC)C(=O)CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCCCCCCC(C(=O)CC)C(=O)CC'] | [['[3*]O[3*]', '[4*]CCCCCCCC(C(=O)CC)C(=O)CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCCCC(C(=O)CC)C(=O)CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
Cc1ccc(OCC(=O)NCCCNC(=O)COc2ccc(C)cc2)cc1 | {
"ESOL (logS)": -10.64254,
"LogP": 2.3837399999999995,
"Molecular Weight": 370.44900000000007,
"QED": 0.6297967416654224
} | C21H26N2O4 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], [... |
COc1cc(/C=C/C(=O)N(/N=N/c2cc(C(F)(F)F)ccc2Cl)c2cc(C(F)(F)F)ccc2Cl)ccc1OC(C)=O | {
"ESOL (logS)": -13.9574906,
"LogP": 8.7102,
"Molecular Weight": 620.3330000000001,
"QED": 0.06612311619312135
} | C26H17Cl2F6N3O4 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(=O)N(/N=N/c1cc([16*])ccc1Cl)c1cc([16*])ccc1Cl', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(=O)N(/N=N/c1cc([16*])ccc1Cl)c1cc([16*])ccc1Cl', ['7', '7']], ['[8*]C(F)(F)F', '[7*]=CC(=O)N(/N=N/c1cc([16*])ccc1Cl)c1cc... |
Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1)CC(O)=N2 | {
"ESOL (logS)": -2.7136666,
"LogP": 1.2075999999999998,
"Molecular Weight": 285.303,
"QED": 0.8551836422146614
} | C15H15N3O3 | ['Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1)CC(O)=N2'] | [] |
O=C(O)c1cccc(Oc2cccc(N(Cc3c[nH]cn3)Cc3c[nH]cn3)c2)c1 | {
"ESOL (logS)": -10.059336,
"LogP": 3.8301000000000016,
"Molecular Weight": 389.4150000000001,
"QED": 0.4227443279707873
} | C21H19N5O3 | ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1c[nH]cn1', '[4*]C[8*]', '[14*]c1c[nH]cn1'] | [['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]'... |
CN(C(=O)[C@H](COCc1ccccc1)NC(=O)Cc1cnc[nH]1)c1ccc(Oc2ccccc2)cc1 | {
"ESOL (logS)": -13.110980200000002,
"LogP": 4.1091000000000015,
"Molecular Weight": 484.55600000000015,
"QED": 0.334042284637053
} | C28H28N4O4 | ['[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cnc[nH]1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4... |
COc1cccc2c1OCC(NC(=O)CCn1cc(C)cn1)C2 | {
"ESOL (logS)": -6.176688200000001,
"LogP": 1.7101199999999999,
"Molecular Weight": 315.37300000000005,
"QED": 0.912079746737609
} | C17H21N3O3 | ['[3*]OC', '[15*]C1COc2c([16*])cccc2C1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cc(C)cn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*]C1COc2c([16*])cccc2C1', ['3', '16']], ['[5*]N[5*]', '[15*]C1COc2c([16*])cccc2C1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[9*]n1cc(C)cn1', ['8', '9']]] |
C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=O | {
"ESOL (logS)": -7.763287399999999,
"LogP": 3.5768000000000013,
"Molecular Weight": 230.30699999999996,
"QED": 0.5988073094358259
} | C15H18O2 | ['[7*]=C[C@](C)(C=C)CCC=O', '[7*]=Cc1ccc(O)cc1'] | [['[7*]=C[C@](C)(C=C)CCC=O', '[7*]=Cc1ccc(O)cc1', ['7', '7']]] |
O=C(c1cnc(C2CC2)[nH]c1=O)N1CCOC(C(F)(F)F)C1 | {
"ESOL (logS)": -3.6189334,
"LogP": 1.0505999999999998,
"Molecular Weight": 317.267,
"QED": 0.8845641634791382
} | C13H14F3N3O3 | ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(=O)[nH]1', '[15*]C1CC1', '[5*]N1CCOC([13*])C1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(=O)[nH]1', ['6', '16']], ['[8*]C(F)(F)F', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[14*]c1ncc([16*])c(=O)[nH]1', '[15*]C1CC1', ['14', '15']]] |
COCC(=O)Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1 | {
"ESOL (logS)": -6.9511368,
"LogP": 1.9907999999999997,
"Molecular Weight": 324.34400000000005,
"QED": 0.7200049724648779
} | C16H16N6O2 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ccc([14*])nn1', '[9*]n1cccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[9*]n1cccn1', '[14*]c1ccc([14*])nn1', ['9', '14']]] |
CN(C)CC#CCC(O)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -6.147062600000002,
"LogP": 2.877600000000002,
"Molecular Weight": 279.38300000000004,
"QED": 0.8699764147220586
} | C19H21NO | ['[5*]N(C)C', '[4*]CC#CCC([8*])([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]CC#CCC([8*])([8*])O', '[5*]N(C)C', ['4', '5']], ['[4*]CC#CCC([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC#CCC([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CC2CCCN2C(=O)Cc2c(C)noc2C)cc1 | {
"ESOL (logS)": -7.250185600000001,
"LogP": 3.076240000000001,
"Molecular Weight": 328.41200000000003,
"QED": 0.8462452597164577
} | C19H24N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCOC(=O)CC(C)CNC(=O)N1CCCC1c1ccccc1 | {
"ESOL (logS)": -7.957297400000001,
"LogP": 3.1224000000000016,
"Molecular Weight": 318.417,
"QED": 0.819902663173273
} | C18H26N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC(C)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC(C)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
CCOC(=O)NNc1nc(-c2ccccc2)nc2c1C1CCCN1C(=O)N2c1ccccc1 | {
"ESOL (logS)": -8.681745000000005,
"LogP": 4.625200000000003,
"Molecular Weight": 444.4950000000003,
"QED": 0.5570390695066544
} | C24H24N6O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)NNc1nc([14*])nc2c1C1CCCN1C(=O)N2c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)NNc1nc([14*])nc2c1C1CCCN1C(=O)N2c1ccccc1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)NNc1nc([14*])nc2c1C1CCCN1C(=O)N2c1ccccc1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(NCc1ccccc1F)c1nc(-c2ccncc2)cs1 | {
"ESOL (logS)": -6.475559400000002,
"LogP": 3.274200000000002,
"Molecular Weight": 313.35699999999997,
"QED": 0.8040284216611713
} | C16H12FN3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[14*]c1csc([14*])n1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
O=C(COc1ccccc1)N1CCc2nc(NCc3cccc(Oc4ccccc4)c3)ncc2C1 | {
"ESOL (logS)": -11.242715200000003,
"LogP": 4.844700000000003,
"Molecular Weight": 466.54100000000017,
"QED": 0.40030839690923553
} | C28H26N4O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CCc2nc([14*])ncc2C1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2nc([14*])ncc2C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2nc([14... |
C=CCn1c(C)cc(C(=O)CSc2nc(O)c3ccccc3n2)c1C | {
"ESOL (logS)": -8.475657600000002,
"LogP": 3.9147400000000028,
"Molecular Weight": 353.44700000000006,
"QED": 0.314836243311378
} | C19H19N3O2S | ['[8*]CC=C', '[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nc(O)c2ccccc2n1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC=C', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[11*]S[11*]', '[14*]c1nc(O)c2ccccc2n1', ['11', '14']]] |
COc1ccc(F)c(NC(=O)C2CCOCC2)c1 | {
"ESOL (logS)": -4.751914599999999,
"LogP": 2.1994,
"Molecular Weight": 253.27299999999994,
"QED": 0.8979266899432023
} | C13H16FNO3 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']]] |
CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2C1c1ccc(OCC)cc1 | {
"ESOL (logS)": -6.636922200000001,
"LogP": 2.3745200000000004,
"Molecular Weight": 343.38300000000015,
"QED": 0.8087218006699163
} | C18H21N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(N)Oc2[nH]nc(C)c2C1c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C1=C(N)Oc2[nH]nc(C)c2C1c1ccc([16*])cc1', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=C(N)Oc2[nH]nc(C)c2C1c1ccc([16*])cc1', ['3', '16']]] |
CCc1nnc(CN(C)C(=O)c2cn3c(C)cccc3n2)o1 | {
"ESOL (logS)": -5.4318724000000005,
"LogP": 1.86032,
"Molecular Weight": 299.33400000000006,
"QED": 0.7346402312176448
} | C15H17N5O2 | ['[8*]CC', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cn2c(C)cccc2n1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2c(C)cccc2n1', ['6', '14']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']]] |
COc1cccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 | {
"ESOL (logS)": -14.053487800000003,
"LogP": 5.329800000000005,
"Molecular Weight": 480.59900000000016,
"QED": 0.370446041500175
} | C29H34F2N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]CCC[8*]', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1... |
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)NCC(=O)N1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -10.505647200000002,
"LogP": 3.4860000000000015,
"Molecular Weight": 647.6560000000002,
"QED": 0.3813779091711472
} | C34H34FN3O9 | ['[3*]OC', '[16*]c1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc([16*])c1[16*]', '[3*]OC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc([16*])c... |
Cc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CCCC2)o1 | {
"ESOL (logS)": -8.597008600000002,
"LogP": 3.6244200000000024,
"Molecular Weight": 402.52000000000015,
"QED": 0.7971036549257171
} | C20H26N4O3S | ['[14*]c1ccc(C)o1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1csnn1', '[15*]C1CCCC1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1csnn1', ['6', '14']], ['[1*]C(=O)C([4*])[... |
CCNC(=O)CN1CCN(Cc2cn(C)nc2-c2cccnc2)CC1 | {
"ESOL (logS)": -6.4047254,
"LogP": 0.7358000000000009,
"Molecular Weight": 342.44700000000006,
"QED": 0.838569250713838
} | C18H26N6O | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1nn(C)cc1[16*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nn(C)cc1[16*]', ['8', '16']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1cccnc1', ['14', '16']]] |
C=CCN(CC=C)C(=O)c1cnc(C2CC2)nc1N | {
"ESOL (logS)": -6.654367,
"LogP": 1.7504,
"Molecular Weight": 258.325,
"QED": 0.7889526996921187
} | C14H18N4O | ['[4*]CC=C', '[5*]N([5*])[5*]', '[4*]CC=C', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[14*]c1ncc([16*])c(N)n1', '[15*]C1CC1', ['14', '15']]] |
Cn1cc(C(O)CNC(=O)NC2CCCCC2)c2ccccc21 | {
"ESOL (logS)": -6.1510534,
"LogP": 2.8436000000000012,
"Molecular Weight": 315.417,
"QED": 0.8120088429558064
} | C18H25N3O2 | ['[16*]c1cn(C)c2ccccc12', '[4*]CC([8*])O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]CC([8*])O', '[16*]c1cn(C)c2ccccc12', ['8', '16']]] |
Cn1cc(CCC(=O)N2CCCC(C)(C)c3ccccc32)cn1 | {
"ESOL (logS)": -5.970958800000002,
"LogP": 3.4573000000000027,
"Molecular Weight": 311.429,
"QED": 0.8704405588213303
} | C19H25N3O | ['[16*]c1cnn(C)c1', '[1*]C(=O)CC[8*]', '[5*]N1CCCC(C)(C)c2ccccc21'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC(C)(C)c2ccccc21', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
Cn1cccc1CN(C(=O)Cc1ccc(F)cc1)C1CC1 | {
"ESOL (logS)": -7.009047000000002,
"LogP": 2.8979000000000017,
"Molecular Weight": 286.3500000000001,
"QED": 0.8294086607770901
} | C17H19FN2O | ['[14*]c1cccn1C', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cccn1C', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(OC)cc2)s1 | {
"ESOL (logS)": -11.260052400000003,
"LogP": 4.011400000000004,
"Molecular Weight": 466.5920000000001,
"QED": 0.3724560682062435
} | C22H22N6O2S2 | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1c... |
Cc1ccc(NCC(=O)N(C)C2CC2)cc1-n1cnnn1 | {
"ESOL (logS)": -5.4854564,
"LogP": 1.0034199999999998,
"Molecular Weight": 286.339,
"QED": 0.887239301309318
} | C14H18N6O | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[15*]C1CC1', '[9*]n1cnnn1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CC1', ['5', '15']], ['[9*]n1cnnn1', '[16*]c1ccc(C)c([16*])c1', ['9', '16']]] |
O=C(NCCCn1ccc2cccnc21)c1cc(-c2ccco2)n[nH]1 | {
"ESOL (logS)": -7.6861604,
"LogP": 2.8395,
"Molecular Weight": 335.367,
"QED": 0.5303319228632106
} | C18H17N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1ccc2cccnc21', '[14*]c1cc([14*])[nH]n1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]CCC[8*]', '[9*]n1ccc2cccnc21', ['8', '9']], ['[14*]c1cc([14*])[nH]n1', '[14*]c1ccco1', ['14', '14']]] |
O=C(c1ccc(-n2ncc3c(Cl)cccc32)o1)N1CCOCC1 | {
"ESOL (logS)": -4.775814800000001,
"LogP": 2.744300000000001,
"Molecular Weight": 331.7590000000002,
"QED": 0.7241551872793276
} | C16H14ClN3O3 | ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[9*]n1ncc2c(Cl)cccc21', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[9*]n1ncc2c(Cl)cccc21', '[14*]c1ccc([14*])o1', ['9', '14']]] |
CC(=O)N1CCc2cc(S(=O)(=O)NC3CC3)ccc21 | {
"ESOL (logS)": -4.1870328,
"LogP": 1.0363,
"Molecular Weight": 280.349,
"QED": 0.8992078087000299
} | C13H16N2O3S | ['[1*]C(C)=O', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
COc1ccc(CNc2nc(N3CCCCC3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl | {
"ESOL (logS)": -12.996144200000005,
"LogP": 4.997800000000005,
"Molecular Weight": 527.0210000000003,
"QED": 0.36607220451245726
} | C27H31ClN4O5 | ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', '[5*]N1CCCCC1', '[6*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14... |
O=C(O)CN1C(=O)/C(=C\c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)SC1=S | {
"ESOL (logS)": -9.069084800000002,
"LogP": 5.071500000000003,
"Molecular Weight": 440.3290000000001,
"QED": 0.5173752693571247
} | C18H11Cl2NO4S2 | ['[8*]CC(=O)O', '[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[3*]O[3*]', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1', ['3', '16']], ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1cccc([16*])c1', ['7', '7']], ['[8*]CC(=O)O', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']]] |
COC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCC2 | {
"ESOL (logS)": -5.553872400000002,
"LogP": 3.0608000000000013,
"Molecular Weight": 316.38200000000023,
"QED": 0.8837188383276107
} | C16H16N2O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCCC2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCCC2', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
Cc1cc(Nc2cccc(Cl)c2)nc(NCc2ccccc2)n1 | {
"ESOL (logS)": -8.178148600000002,
"LogP": 4.794120000000003,
"Molecular Weight": 324.815,
"QED": 0.7078563593323093
} | C18H17ClN4 | ['[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3c(F)cc(F)cc3[nH]2)o1 | {
"ESOL (logS)": -9.607634400000002,
"LogP": 5.654600000000004,
"Molecular Weight": 510.5220000000001,
"QED": 0.2972643798918113
} | C25H20F2N4O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc(C2C3=C(CCCC3=O)Nc3c2c[nH]c3[14*])o1', '[11*]S[11*]', '[14*]c1nc2c(F)cc(F)cc2[nH]1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc(C2C3=C(CCCC3=O)Nc3c2c[nH]c3[14*])o1', ['6', '14']], ['[11*]S[11*]', '[14*]c1ccc(C2C3=C(CCCC3=O)Nc3c2c[nH]c3[14*])o1', ['11', '14']], ['[11*]S[11*]', '[14*]c1nc2c(F)cc(F)cc2[nH]1', ['11', '14']]] |
CCc1nn(Cc2cnn(Cc3ccc(OC)cc3)c2)c2cccc(NC(=O)c3cnc4ccccn34)c12 | {
"ESOL (logS)": -11.324860400000004,
"LogP": 4.800400000000004,
"Molecular Weight": 505.58200000000016,
"QED": 0.3208913644576253
} | C29H27N7O2 | ['[8*]CC', '[9*]n1nc([14*])c2c([16*])cccc21', '[8*]C[8*]', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nc([14*])c2c([16*])cccc21', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccccn12', ['6', '14']], ['[8*]C[8*]', '[9*]n1nc([14*])c2c([16*])cccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']]... |
COc1cccc(CC(=O)N2CCC3(CC2)OCCCO3)c1 | {
"ESOL (logS)": -4.9450978,
"LogP": 1.9933,
"Molecular Weight": 305.374,
"QED": 0.8567374839403702
} | C17H23NO4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N1CCC2(CC1)OCCCO2'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC2(CC1)OCCCO2', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCCCCCCCCCCC(=O)CC=O | {
"ESOL (logS)": -12.552634000000001,
"LogP": 4.065400000000003,
"Molecular Weight": 226.35999999999996,
"QED": 0.28548188794907475
} | C14H26O2 | ['CCCCCCCCCCCC(=O)CC=O'] | [] |
O=C(O)c1ccc2oc3ccc(SCCO)cc3c(=O)c2c1 | {
"ESOL (logS)": -6.0184148,
"LogP": 2.7288000000000014,
"Molecular Weight": 316.33400000000006,
"QED": 0.5682349289051718
} | C16H12O5S | ['[6*]C(=O)O', '[16*]c1ccc2oc3ccc([16*])cc3c(=O)c2c1', '[11*]S[11*]', '[4*]CCO'] | [['[4*]CCO', '[11*]S[11*]', ['4', '11']], ['[6*]C(=O)O', '[16*]c1ccc2oc3ccc([16*])cc3c(=O)c2c1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccc2oc3ccc([16*])cc3c(=O)c2c1', ['11', '16']]] |
NC(=O)c1cccnc1COc1cc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)cc2ncccc12 | {
"ESOL (logS)": -9.5292118,
"LogP": 4.268200000000002,
"Molecular Weight": 487.45900000000006,
"QED": 0.43480248471124777
} | C23H16F3N3O4S | ['[6*]C(N)=O', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc([16*])c2cccnc2c1', '[16*]c1ccc(S(=O)(=O)C(F)(F)F)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c2cccnc2c1', ['3', '16']], ['[6*]C(N)=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '14']], ['[16*]c1cc([16*])c2cccnc2c1', '[16*]c1ccc(S(=O)(=O)C(F)(F)F)cc1', ['16', '16']]] |
O=C1NC(C(F)(F)F)=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1 | {
"ESOL (logS)": -10.911012600000003,
"LogP": 4.660100000000004,
"Molecular Weight": 540.5080000000003,
"QED": 0.3535346194273606
} | C26H26F6N4O2 | ['[1*]C(=O)C1=C(C(F)(F)F)NC(=O)N[C@@H]1[13*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccc(F)cc1', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C1=C(C(F)(F)F)NC(=O)N[C@@H]1[13*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C(=O)C1=C(C(F)(F)F)NC(=O)N[C@@H]1[13*]', '[16*]c1ccc(F)c(F)c1', ['13', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc(F)cc1', ['15', '16']]] |
CCOc1ccc(C2CC(c3ccccc3C)n3ncnc3N2)cc1 | {
"ESOL (logS)": -7.080280200000001,
"LogP": 4.131520000000002,
"Molecular Weight": 334.423,
"QED": 0.7792297606241622
} | C20H22N4O | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[13*]C1CC(c2ccccc2C)n2ncnc2N1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[13*]C1CC(c2ccccc2C)n2ncnc2N1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
COc1ccnc(NC(=O)c2cn(C)nc2C(C)(C)C)c1 | {
"ESOL (logS)": -4.947081200000001,
"LogP": 2.373500000000001,
"Molecular Weight": 288.35100000000006,
"QED": 0.9410965501931161
} | C15H20N4O2 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']]] |
Cc1ccc2oc(/C=C/C=C3\Oc4ccc(Cl)cc4N3C)[n+](C)c2c1.[Cl-] | {
"ESOL (logS)": -4.547656000000001,
"LogP": 1.6065200000000002,
"Molecular Weight": 389.28200000000015,
"QED": 0.6241797312572428
} | C20H18Cl2N2O2 | ['[7*]=Cc1oc2ccc(C)cc2[n+]1C', '[7*]=C/C=C1\\Oc2ccc(Cl)cc2N1C', '[Cl-]'] | [['[7*]=Cc1oc2ccc(C)cc2[n+]1C', '[7*]=C/C=C1\\Oc2ccc(Cl)cc2N1C', ['7', '7']]] |
CC1c2cccn2CCN1Cc1cccc2cccnc12 | {
"ESOL (logS)": -5.117953200000002,
"LogP": 3.613100000000003,
"Molecular Weight": 277.37100000000004,
"QED": 0.7131910204870547
} | C18H19N3 | ['[5*]N1CCn2cccc2C1C', '[4*]C[8*]', '[16*]c1cccc2cccnc12'] | [['[4*]C[8*]', '[5*]N1CCn2cccc2C1C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
COc1ccc(-c2cn(CC(=O)Nc3ccc(C)cc3)c(=O)o2)cc1 | {
"ESOL (logS)": -7.172183200000002,
"LogP": 3.064020000000002,
"Molecular Weight": 338.36300000000006,
"QED": 0.775814347296634
} | C19H18N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cc([14*])oc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([14*])oc1=O', ['8', '9']], ['[9*]n1cc([14*])oc1=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(CCc1cccnc1)Nc1cnc2ccccc2c1 | {
"ESOL (logS)": -6.272120400000002,
"LogP": 3.201100000000001,
"Molecular Weight": 277.32700000000006,
"QED": 0.7963927204444154
} | C17H15N3O | ['[1*]C(=O)CC[8*]', '[16*]c1cccnc1', '[5*]N[5*]', '[16*]c1cnc2ccccc2c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cnc2ccccc2c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC(COc1ccccc1C(F)(F)F)NC(=O)Cc1ccc[nH]1 | {
"ESOL (logS)": -8.0297826,
"LogP": 3.159700000000001,
"Molecular Weight": 326.318,
"QED": 0.8566317153245088
} | C16H17F3N2O2 | ['[4*]CC([4*])C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCCNC(=O)CNC(=O)NCc1ccccn1 | {
"ESOL (logS)": -5.6922824,
"LogP": 0.4069999999999994,
"Molecular Weight": 250.30200000000002,
"QED": 0.6833860016710822
} | C12H18N4O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCN)cc(-c3ccccc3)n2)CC1 | {
"ESOL (logS)": -14.5936748,
"LogP": 2.5203000000000024,
"Molecular Weight": 569.6590000000001,
"QED": 0.28999060275266025
} | C29H39N5O7 | ['[4*]CCCCC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cc([14*])n1', '[3*]O[3*]', '[4*]CCN', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CCN', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])... |
COc1ncccc1C(=O)Nc1cnc(C)nc1N1CCC(Oc2ccc(F)cc2F)CC1 | {
"ESOL (logS)": -8.949042600000002,
"LogP": 3.7669200000000025,
"Molecular Weight": 455.46500000000026,
"QED": 0.6052820956844637
} | C23H23F2N5O3 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc(C)ncc1[16*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc(C)ncc1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc(C)ncc1[16*]', ['5', '16']], ['[1*]C([6*]... |
CCn1nnc(NCc2ccc(-c3ccc(Br)cc3)o2)n1 | {
"ESOL (logS)": -7.333252800000001,
"LogP": 3.3276000000000012,
"Molecular Weight": 348.204,
"QED": 0.7660237551772765
} | C14H14BrN5O | ['[8*]CC', '[9*]n1nnc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[16*]c1ccc(Br)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nnc([14*])n1', ['5', '14']], ['[8*]CC', '[9*]n1nnc([14*])n1', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
COc1ccc(C(F)(F)C(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)cc1 | {
"ESOL (logS)": -5.8292256,
"LogP": 0.9688000000000001,
"Molecular Weight": 313.36800000000005,
"QED": 0.8505521911256355
} | C16H23F2N2O2+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C([8*])(F)F', '[5*]N[5*]', '[15*][C@@H]1CC[C@@H]([15*])C1', '[5*][NH+](C)C'] | [['[1*]C(=O)C([8*])(F)F', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[15*][C@@H]1CC[C@@H]([15*])C1', ['5', '15']], ['[5*][NH+](C)C', '[15*][C@@H]1CC[C@@H]([15*])C1', ['5', '15']], ['[1*]C(=O)C([8*])(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)cc1 | {
"ESOL (logS)": -10.816675800000004,
"LogP": 5.741320000000004,
"Molecular Weight": 383.4910000000002,
"QED": 0.4419926910849608
} | C26H25NO2 | ['[16*]c1ccc(C)cc1', '[9*]n1cc([16*])c2cc([16*])ccc21', '[8*]CC[8*]', '[16*]c1ccccc1', '[8*]CCC(=O)O'] | [['[8*]CC[8*]', '[9*]n1cc([16*])c2cc([16*])ccc21', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]CCC(=O)O', '[9*]n1cc([16*])c2cc([16*])ccc21', ['8', '16']], ['[9*]n1cc([16*])c2cc([16*])ccc21', '[16*]c1ccc(C)cc1', ['9', '16']]] |
Cc1ccc(OCC(O)Cn2nnc3ccccc32)c(C)c1 | {
"ESOL (logS)": -6.555084800000001,
"LogP": 2.4880400000000007,
"Molecular Weight": 297.35800000000006,
"QED": 0.7857532016349984
} | C17H19N3O2 | ['[16*]c1ccc(C)cc1C', '[3*]O[3*]', '[4*]CC(O)C[8*]', '[9*]n1nnc2ccccc21'] | [['[3*]O[3*]', '[4*]CC(O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1C', ['3', '16']], ['[4*]CC(O)C[8*]', '[9*]n1nnc2ccccc21', ['8', '9']]] |
CCCn1c(CN2CCC3OCCCC3C2)nc2ccccc21 | {
"ESOL (logS)": -6.651095000000001,
"LogP": 3.4472000000000023,
"Molecular Weight": 313.445,
"QED": 0.8659102183512609
} | C19H27N3O | ['[8*]CCC', '[9*]n1c([14*])nc2ccccc21', '[4*]C[8*]', '[5*]N1CCC2OCCCC2C1'] | [['[4*]C[8*]', '[5*]N1CCC2OCCCC2C1', ['4', '5']], ['[8*]CCC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
COCC(=O)NCCOc1cccc2ccccc12 | {
"ESOL (logS)": -6.871847,
"LogP": 1.9811999999999994,
"Molecular Weight": 259.30500000000006,
"QED": 0.8069077392122552
} | C15H17NO3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccccc12', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
CCOc1ccc(OCCC(=O)N2CCC(O)CC2)cc1 | {
"ESOL (logS)": -6.9264756,
"LogP": 1.8375,
"Molecular Weight": 293.363,
"QED": 0.8691900317190856
} | C16H23NO4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N1CCC(O)CC1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCC(O)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
COC(=O)c1cccc(CCNC(=O)N(C)[C@@H]2CC[NH+](C)[C@H](C)C2)c1 | {
"ESOL (logS)": -5.8257964000000015,
"LogP": 0.7227000000000017,
"Molecular Weight": 348.4670000000001,
"QED": 0.7711306168352572
} | C19H30N3O3+ | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[15*][C@@H]1CC[NH+](C)[C@H](C)C1'] | [['[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']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[15*][C@@H]1CC[NH+](C)[C@H](C)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1... |
CC1CC(N2CCN(C(=O)c3ccc(Cl)cc3F)CC2)C(=O)O1 | {
"ESOL (logS)": -4.391615400000001,
"LogP": 1.9409000000000003,
"Molecular Weight": 340.78200000000015,
"QED": 0.7720642818114055
} | C16H18ClFN2O3 | ['[15*]C1CC(C)OC1=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[15*]C1CC(C)OC1=O', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1F', ['6', '16']]] |
COc1cc2ncnc(NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)c2cc1OC | {
"ESOL (logS)": -9.970636400000004,
"LogP": 5.216600000000004,
"Molecular Weight": 472.9320000000003,
"QED": 0.36496258322740965
} | C26H21ClN4O3 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([16*])c(=O)c2ccc(Cl)cc21', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14']], ['[4*]C[8*]', '[9*]n1cc([16*])c(=O)c2ccc(Cl)cc21', ['8', '16']], ['[9*]n1cc([16*])c(=O)c2c... |
CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2CC(C)=CC(=O)O2)O[C@@H]1C | {
"ESOL (logS)": -10.633961600000003,
"LogP": 3.946900000000003,
"Molecular Weight": 459.58300000000025,
"QED": 0.33580278790490853
} | C26H37NO6 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*][C@@H](C)C=[7*]', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[13*][C@@H]1O[C@H](C)[C@H]([15*])C[C@@H]1C', '[7*]=CC[8*]', '[7*]=CC(=[7*])C', '[7*]=C[C@@H]1CC(C)=CC(=O)O1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*][C@@H](C)C=[7*]', ['3', '4']], ['[5*]N[5*]', '[13*][C@@H]1O[C@H](C)[C@H]([15*])C[C@@H]1C', ['5', '15']], ['[4*][C@@H](C)C=[7*]', '[1*]C(=O)C=[7*]', ['7', '7']], ['[7*]=CC[8*]', '[7*]=CC(=[7*])C', ['7', '7']], ['[7... |
NCCCCN(Cc1ccc2ccccc2n1)C[C@H]1Cc2ccccc2CN1 | {
"ESOL (logS)": -9.884924400000003,
"LogP": 3.4902000000000024,
"Molecular Weight": 374.53200000000015,
"QED": 0.5928030209234515
} | C24H30N4 | ['[4*]CCCCN', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccc2ccccc2n1', '[4*]C[8*]', '[13*][C@H]1Cc2ccccc2CN1'] | [['[4*]CCCCN', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1Cc2ccccc2CN1', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccc2ccccc2n1', ['8', '14']]] |
CN(C(=O)COc1ccc2c(c1)CCC(=O)N2)C1(C#N)CCC1 | {
"ESOL (logS)": -5.581324800000001,
"LogP": 1.85478,
"Molecular Weight": 313.3570000000001,
"QED": 0.9194302573601243
} | C17H19N3O3 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2', '[15*]C1(C#N)CCC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['3', '16']], ['[15*]C1(C#N)CCC1', '[5*]N([5*])C', ['4', '5']]] |
N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccccc1 | {
"ESOL (logS)": -5.2304775999999995,
"LogP": 1.65156,
"Molecular Weight": 309.354,
"QED": 0.8258175203260851
} | C15H11N5OS | ['[14*]c1nc(N)c(C#N)c([16*])c1C#N', '[11*]S[11*]', '[4*]CC(N)=O', '[16*]c1ccccc1'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(N)c(C#N)c([16*])c1C#N', ['11', '14']], ['[14*]c1nc(N)c(C#N)c([16*])c1C#N', '[16*]c1ccccc1', ['16', '16']]] |
O=C(Nc1nnc(CSCc2ccccc2F)s1)c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -9.690370600000001,
"LogP": 4.271100000000002,
"Molecular Weight": 404.4480000000001,
"QED": 0.4663934719980396
} | C17H13FN4O3S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[4*]C[8*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc... |
N=C(N)c1ccc(N2CCN(c3ccc(CC(=O)O)cc3)CC2)cc1 | {
"ESOL (logS)": -6.388501300000001,
"LogP": 1.9243699999999997,
"Molecular Weight": 338.41100000000006,
"QED": 0.5719834152270759
} | C19H22N4O2 | ['[16*]c1ccc(C(=N)N)cc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[8*]CC(=O)O'] | [['[5*]N1CCN([5*])CC1', '[16*]c1ccc(C(=N)N)cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1 | {
"ESOL (logS)": -4.2502873999999995,
"LogP": 2.2230999999999996,
"Molecular Weight": 289.312,
"QED": 0.8500130019468956
} | C14H11NO4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]OC1=NS(=O)(=O)c2ccccc21'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC1=NS(=O)(=O)c2ccccc21', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
N#Cc1c(N)nc2sc(C(N)=O)c(N)c2c1-c1ccco1 | {
"ESOL (logS)": -3.5812594,
"LogP": 1.6912800000000003,
"Molecular Weight": 299.315,
"QED": 0.6560471161400837
} | C13H9N5O2S | ['[14*]c1sc2nc(N)c(C#N)c([16*])c2c1N', '[6*]C(N)=O', '[14*]c1ccco1'] | [['[6*]C(N)=O', '[14*]c1sc2nc(N)c(C#N)c([16*])c2c1N', ['6', '14']], ['[14*]c1ccco1', '[14*]c1sc2nc(N)c(C#N)c([16*])c2c1N', ['14', '16']]] |
N[C@@H](Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)O | {
"ESOL (logS)": -2.099585199999999,
"LogP": -1.3981000000000006,
"Molecular Weight": 233.611,
"QED": 0.5935192937210876
} | C7H8ClN3O4 | ['[8*]C[C@H](N)C(=O)O', '[9*]n1cc(Cl)c(=O)[nH]c1=O'] | [['[8*]C[C@H](N)C(=O)O', '[9*]n1cc(Cl)c(=O)[nH]c1=O', ['8', '9']]] |
CC(C)c1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1 | {
"ESOL (logS)": -4.559539400000001,
"LogP": 2.8024000000000013,
"Molecular Weight": 280.327,
"QED": 0.7844410897487462
} | C17H16N2O2 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[9*]n1c(=O)[nH]c2ccccc2c1=O'] | [['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c(=O)[nH]c2ccccc2c1=O', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
O=C(NCC1CCCO1)c1ccccc1C(=O)c1ccccc1 | {
"ESOL (logS)": -6.974695000000001,
"LogP": 2.8264000000000014,
"Molecular Weight": 309.365,
"QED": 0.8641461285414067
} | C19H19NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[16*]c1ccccc1[16*]', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC(=O)NC(C)CCc1ccc(C2CN(c3ccc4c(c3)OCCO4)C2)cc1 | {
"ESOL (logS)": -8.525869600000002,
"LogP": 3.5188000000000024,
"Molecular Weight": 380.4880000000002,
"QED": 0.8331369357417936
} | C23H28N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C(C)CC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N1CC([15*])C1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC([15*])C1', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[4*]C(C)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1CC([15*])C1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CC(C)c1cc(C(=O)Nc2cnn(-c3ccccc3F)c2)nn1C | {
"ESOL (logS)": -6.3996286000000016,
"LogP": 3.1206000000000014,
"Molecular Weight": 327.36300000000006,
"QED": 0.8005453155085773
} | C17H18FN5O | ['[8*]C(C)C', '[14*]c1cc([14*])n(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n(C)n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1F', ['9', '16']]] |
O=C(CN1CC(c2ccccc2)CC1=O)NCc1cc2n(n1)CCNC2 | {
"ESOL (logS)": -5.6589592,
"LogP": 0.6186000000000003,
"Molecular Weight": 353.4260000000001,
"QED": 0.8259006588461815
} | C19H23N5O2 | ['[1*]C(=O)C[8*]', '[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2n(n1)CCNC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1cc2n(n1)CCNC2', ['8', '14']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1', ['15', '16']]] |
CN1C(=O)C(Cc2ccc(Cl)cc2)Oc2cc(O)ccc21 | {
"ESOL (logS)": -4.836842000000001,
"LogP": 3.012100000000001,
"Molecular Weight": 303.745,
"QED": 0.9275721027317546
} | C16H14ClNO3 | ['[13*]C1Oc2cc(O)ccc2N(C)C1=O', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[8*]C[8*]', '[13*]C1Oc2cc(O)ccc2N(C)C1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COC(=O)c1ccc(C2NC(C(=O)O)CS2)cc1 | {
"ESOL (logS)": -4.049979199999999,
"LogP": 1.2614,
"Molecular Weight": 267.306,
"QED": 0.8030353388174806
} | C12H13NO4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[13*]C1CSC([13*])N1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[6*]C(=O)O', '[13*]C1CSC([13*])N1', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[13*]C1CSC([13*])N1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CC(O)CNS(=O)(=O)c1cc(F)cc(F)c1 | {
"ESOL (logS)": -4.4208318,
"LogP": 0.6239,
"Molecular Weight": 251.25399999999996,
"QED": 0.8242182002894305
} | C9H11F2NO3S | ['[4*]CC(C)O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)cc(F)c1'] | [['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)cc(F)c1', ['5', '12']]] |
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\OC2=O | {
"ESOL (logS)": -2.3966744,
"LogP": 0.7790999999999997,
"Molecular Weight": 320.2970000000001,
"QED": 0.6552064214970332
} | C16H16O7 | ['[3*]OC', '[16*]c1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\\OC2=O'] | [['[3*]OC', '[16*]c1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\\OC2=O', ['3', '16']]] |
O=C(CC(c1ccccc1)c1ccccc1Cl)NCC1(CO)CC1 | {
"ESOL (logS)": -9.250835800000003,
"LogP": 3.750700000000002,
"Molecular Weight": 343.85400000000016,
"QED": 0.8039907873488419
} | C20H22ClNO2 | ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[8*]CO'] | [['[1*]C(=O)CC([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]CO', '[15*]C1([15*])CC1', ['8', '15']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC(C)(C)N1C(=O)CC(=O)CC1C=Cc1ccccc1 | {
"ESOL (logS)": -4.797224000000001,
"LogP": 3.0584000000000016,
"Molecular Weight": 271.36,
"QED": 0.7752303630691051
} | C17H21NO2 | ['[8*]C(C)(C)C', '[7*]=CC1CC(=O)CC(=O)N1[10*]', '[7*]=Cc1ccccc1'] | [['[7*]=CC1CC(=O)CC(=O)N1[10*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[8*]C(C)(C)C', '[7*]=CC1CC(=O)CC(=O)N1[10*]', ['8', '10']]] |
COc1cc(OC)cc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)c1 | {
"ESOL (logS)": -8.724657,
"LogP": 3.7516000000000025,
"Molecular Weight": 388.8950000000001,
"QED": 0.8183270418484867
} | C21H25ClN2O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['6', '16']],... |
O=S(=O)(c1c[nH]c2ncccc12)N1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -4.277474,
"LogP": 0.8638000000000001,
"Molecular Weight": 344.4000000000001,
"QED": 0.757240788209877
} | C15H16N6O2S | ['[12*]S(=O)(=O)c1c[nH]c2ncccc12', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c[nH]c2ncccc12', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']]] |
O=C1CCCCC(=O)c2ccccc2N1 | {
"ESOL (logS)": -2.4026282,
"LogP": 2.3818,
"Molecular Weight": 203.24100000000004,
"QED": 0.7032448510820256
} | C12H13NO2 | ['O=C1CCCCC(=O)c2ccccc2N1'] | [] |
Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2cc(C(=O)NCCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(C=C4)Cc4ccc(-c6cccs6)n4[B-]5(F)F)cc3)cc(C(=O)Nc3nnn[nH]3)c2)c(=O)[nH]c1=S | {
"ESOL (logS)": -27.129440700000004,
"LogP": 9.016130000000006,
"Molecular Weight": 1181.1740000000007,
"QED": 0.022740864764815676
} | C62H59BF2N12O6S2 | ['[9*]n1cc(C2c3ccc(C)cc3C=Cc3cc(C)ccc32)c(=S)[nH]c1=O', '[8*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=CC1=[N+]2C(C=C1)Cc1ccc([14*])n1[B-]2(F)F', '[14*]c1cccs1', '[1*]C(... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]... |
Cc1cc2nn(CC(=O)Nc3ccc(F)cc3)c(=O)n2c(Nc2ccccc2C)n1 | {
"ESOL (logS)": -7.374231400000001,
"LogP": 3.0292400000000006,
"Molecular Weight": 406.42100000000016,
"QED": 0.5314529200593866
} | C21H19FN6O2 | ['[9*]n1nc2cc(C)nc([14*])n2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc2cc(C)nc([14*])n2c1=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc2cc(C)nc([14*])n2c1=O', ['8', '9']]] |
CCN(CC(=O)OC)S(=O)(=O)C1CCCCC1 | {
"ESOL (logS)": -5.6294198,
"LogP": 1.1438,
"Molecular Weight": 263.359,
"QED": 0.697845627958205
} | C11H21NO4S | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]OC', '[12*]S(=O)(=O)C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)C1CCCCC1', ['5', '12']]] |
CC(=O)N1CCC(NC(=O)NCCCCN(C)c2ccccc2)CC1 | {
"ESOL (logS)": -8.232398,
"LogP": 2.2131,
"Molecular Weight": 346.4750000000001,
"QED": 0.7441979142619127
} | C19H30N4O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', ... |
CC1CCN(C(=O)c2cc3c(nc2N)CCC(C)C3)CC1 | {
"ESOL (logS)": -3.774164400000001,
"LogP": 2.660700000000001,
"Molecular Weight": 287.40700000000004,
"QED": 0.8635676794301195
} | C17H25N3O | ['[5*]N1CCC(C)CC1', '[1*]C([6*])=O', '[16*]c1cc2c(nc1N)CCC(C)C2'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc2c(nc1N)CCC(C)C2', ['6', '16']]] |
CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2cccnc2O)[C@@H]1O | {
"ESOL (logS)": -4.184269400000001,
"LogP": 2.3108800000000005,
"Molecular Weight": 312.32500000000005,
"QED": 0.883201912202972
} | C17H16N2O4 | ['[3*]O[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O', '[16*]c1cccnc1O'] | [['[3*]O[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O', '[16*]c1cccnc1O', ['3', '16']]] |
Cc1cccc(C(=O)NCc2ccc(-n3ccnc3)cc2)c1 | {
"ESOL (logS)": -6.302148400000002,
"LogP": 3.1107200000000015,
"Molecular Weight": 291.35400000000004,
"QED": 0.8025686322522351
} | C18H17N3O | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCOCCc1nn2c(=O)cc(COC(=O)COc3ccccc3Cl)nc2s1 | {
"ESOL (logS)": -10.112571599999999,
"LogP": 2.5056000000000003,
"Molecular Weight": 423.87800000000004,
"QED": 0.3853580250101778
} | C18H18ClN3O5S | ['[4*]CC', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1cc(=O)n2nc([14*])sc2n1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[4*]CC[8*]', '[14*]c1cc(=O)n2nc([14*])sc2n1', ['8', '14']], ['... |
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccccc1)NS(C)(=O)=O | {
"ESOL (logS)": -14.746595600000001,
"LogP": 3.555900000000002,
"Molecular Weight": 597.8030000000002,
"QED": 0.22353526870780618
} | C31H39N3O5S2 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[4*][C@@H](C[8*])[C@H](O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[11*]S[11*]', '[16*]c1ccccc1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])[C@H](O)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[11*]S[11*]', ['4', '11']... |
O=C(Cc1ccccc1)N1CCN(c2cnn3cnnc3c2)CC1 | {
"ESOL (logS)": -4.3025344,
"LogP": 1.0155999999999998,
"Molecular Weight": 322.37200000000007,
"QED": 0.7200229292702632
} | C17H18N6O | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[16*]c1cnn2cnnc2c1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cnn2cnnc2c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ncc(C(=O)Nc2ccc(-c3ccsc3)cn2)cn1 | {
"ESOL (logS)": -5.492717600000001,
"LogP": 3.160820000000001,
"Molecular Weight": 296.355,
"QED": 0.8058210295708388
} | C15H12N4OS | ['[16*]c1cnc(C)nc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cnc(C)nc1', ['6', '16']], ['[14*]c1ccc([16*])cn1', '[16*]c1ccsc1', ['16', '16']]] |
COc1ccc2c(CNCc3cccs3)c(C(=O)O)n(Cc3ccccc3C)c2c1 | {
"ESOL (logS)": -11.090666400000003,
"LogP": 5.056120000000004,
"Molecular Weight": 420.53400000000016,
"QED": 0.4183958287447695
} | C24H24N2O3S | ['[3*]OC', '[9*]n1c([14*])c([16*])c2ccc([16*])cc21', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccccc1C'] | [['[3*]OC', '[9*]n1c([14*])c([16*])c2ccc([16*])cc21', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[9*]n1c([14*])c([16*])c2ccc([16*])cc21', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])c([16*])c2ccc([16*])cc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1cccs1', ['... |
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