smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCNC(=O)CSc1nc(CC)cc(=O)[nH]1 | {
"ESOL (logS)": -6.066004599999999,
"LogP": 0.9505999999999999,
"Molecular Weight": 255.343,
"QED": 0.5860350084585957
} | C11H17N3O2S | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1cc(=O)[nH]c([14*])n1', '[8*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1cc(=O)[nH]c([14*])n1', ['11', '14']]] |
CC(C)(C)OCC(O)CN1CCN(C(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -6.2175366,
"LogP": 1.6203999999999992,
"Molecular Weight": 320.43300000000005,
"QED": 0.8956506608328686
} | C18H28N2O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2ccsc12 | {
"ESOL (logS)": -10.781299400000004,
"LogP": 5.1475200000000045,
"Molecular Weight": 512.6390000000002,
"QED": 0.35169362158785783
} | C28H28N6O2S | ['[16*]c1c(C)cc(C#N)cc1C', '[3*]O[3*]', '[14*]c1nc([14*])c2sccc2n1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[3*]O[3*]', '[14*]c1nc([14*])c2sccc2n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1c(C)cc(C#N)cc1C', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2sccc2n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']... |
CC(C)c1noc(CCCC(=O)NC(C)c2nnc3n2CCC3)n1 | {
"ESOL (logS)": -7.7693336,
"LogP": 1.9308,
"Molecular Weight": 332.40800000000013,
"QED": 0.8315763987937352
} | C16H24N6O2 | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[1*]C(=O)CCC[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1nnc2n1CCC2'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1nnc2n1CCC2', ['8', '14']]] |
COc1ccccc1CNc1ncccn1.O=C(O)C(=O)O | {
"ESOL (logS)": -4.8881250000000005,
"LogP": 1.2529,
"Molecular Weight": 305.29,
"QED": 0.7214665423908568
} | C14H15N3O5 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncccn1', 'O=C(O)C(=O)O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)(O)CNc1nc(Nc2cc(F)cc(C#N)c2)nc(-c2cccc(C(C)(F)F)n2)n1 | {
"ESOL (logS)": -9.552247000000001,
"LogP": 3.9824800000000016,
"Molecular Weight": 443.4330000000001,
"QED": 0.5016171774404211
} | C21H20F3N7O | ['[4*]CC(C)(C)O', '[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1cc(F)cc(C#N)c1', '[14*]c1cccc([14*])n1', '[8*]C(C)(F)F'] | [['[4*]CC(C)(C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(F)cc(C#N)c1', ['5', '16']], ['[8*]C(C)(F)F', '[14*]c1cccc([14*])n1', ['8', '14']], ['[14*]c1nc([14*])nc([14*])n1', '[14*]c1cccc([14*... |
O=C(Cc1cccc(Br)c1)NCC(=O)Nc1ccc(Br)cc1 | {
"ESOL (logS)": -8.128539600000002,
"LogP": 3.5090000000000012,
"Molecular Weight": 426.108,
"QED": 0.7694842202085076
} | C16H14Br2N2O2 | ['[1*]C(=O)C[8*]', '[16*]c1cccc(Br)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(Br)c1', ['8', '16']]] |
Cc1ccc(NCc2cccc(F)c2Cl)cn1 | {
"ESOL (logS)": -5.806975400000002,
"LogP": 3.7946200000000028,
"Molecular Weight": 250.704,
"QED": 0.8964600455947604
} | C13H12ClFN2 | ['[16*]c1ccc(C)nc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)nc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1Cl', ['8', '16']]] |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O | {
"ESOL (logS)": -35.89134150000001,
"LogP": -3.7826900000000006,
"Molecular Weight": 1362.6510000000007,
"QED": 0.01719490655486077
} | C63H103N21O13 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]... | [['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5'... |
Cc1cccc(C(=O)Nc2ccccc2C(=O)N(C)c2ccccn2)c1 | {
"ESOL (logS)": -7.1464120000000015,
"LogP": 3.9189200000000017,
"Molecular Weight": 345.40200000000004,
"QED": 0.7794518862891824
} | C21H19N3O2 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
O=C(N[C@H]1[C@@H]2CN(Cc3cccs3)C[C@@H]21)C(O)(c1ccccc1)C1CCCC1 | {
"ESOL (logS)": -8.467322200000002,
"LogP": 3.3725000000000023,
"Molecular Weight": 396.55600000000027,
"QED": 0.7871415425935886
} | C23H28N2O2S | ['[1*]C(=O)C([8*])([8*])O', '[5*]N[5*]', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', '[4*]C[8*]', '[14*]c1cccs1', '[16*]c1ccccc1', '[15*]C1CCCC1'] | [['[1*]C(=O)C([8*])([8*])O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', ['4', '5']], ['[5*]N[5*]', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[1*]C(=O)C([8*])([8*])O', '[15*]C1CCCC1', ['8', '15']], ['[1*]C(=O)C([8*])([8*])O', ... |
COC(=O)c1cccc(C(=O)OC2CCCc3ccccc32)n1 | {
"ESOL (logS)": -5.614927400000001,
"LogP": 3.1026000000000016,
"Molecular Weight": 311.337,
"QED": 0.8149189664817678
} | C18H17NO4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[1*]C([6*])=O', '[3*]OC1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC1CCCc2ccccc21', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']]] |
O=c1nc(/N=C/N(c2ccccc2)c2ccccc2)ccn1C1CSC(CO)O1 | {
"ESOL (logS)": -8.377328600000002,
"LogP": 3.321800000000002,
"Molecular Weight": 408.4830000000002,
"QED": 0.4978821177874726
} | C21H20N4O3S | ['[5*]N([5*])/C=N/c1ccn([9*])c(=O)n1', '[16*]c1ccccc1', '[16*]c1ccccc1', '[13*]C1CSC([13*])O1', '[8*]CO'] | [['[5*]N([5*])/C=N/c1ccn([9*])c(=O)n1', '[16*]c1ccccc1', ['5', '16']], ['[5*]N([5*])/C=N/c1ccn([9*])c(=O)n1', '[16*]c1ccccc1', ['5', '16']], ['[8*]CO', '[13*]C1CSC([13*])O1', ['8', '13']], ['[5*]N([5*])/C=N/c1ccn([9*])c(=O)n1', '[13*]C1CSC([13*])O1', ['9', '13']]] |
c1cc(-c2ccc(N3CCCCCC3)nn2)c2cc[nH]c2n1 | {
"ESOL (logS)": -4.951107800000001,
"LogP": 3.4003000000000014,
"Molecular Weight": 293.37399999999997,
"QED": 0.7864556293739976
} | C17H19N5 | ['[16*]c1ccnc2[nH]ccc12', '[14*]c1ccc([14*])nn1', '[5*]N1CCCCCC1'] | [['[5*]N1CCCCCC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[14*]c1ccc([14*])nn1', '[16*]c1ccnc2[nH]ccc12', ['14', '16']]] |
CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cncc2ccccc12 | {
"ESOL (logS)": -8.468567600000004,
"LogP": 5.711900000000004,
"Molecular Weight": 376.4630000000001,
"QED": 0.4033048134183668
} | C25H20N4 | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[16*]c1cncc2ccccc12'] | [['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1cncc2ccccc12', ['9', '16']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
c1ccc(CN2CCC(NCc3ccc(-c4cccc(CNC5CCCC5)c4)cc3)CC2)cc1 | {
"ESOL (logS)": -12.850978800000007,
"LogP": 6.140000000000007,
"Molecular Weight": 453.6740000000003,
"QED": 0.4074412254153006
} | C31H39N3 | ['[16*]c1ccccc1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']... |
Cc1nnsc1C1=NNC2SC(c3ccc(OC(F)(F)F)cc3)=NN12 | {
"ESOL (logS)": -5.4991764,
"LogP": 2.7041200000000005,
"Molecular Weight": 386.384,
"QED": 0.8743869114845632
} | C13H9F3N6OS2 | ['[16*]c1ccc(C2=NN3C(c4snnc4C)=NNC3S2)cc1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccc(C2=NN3C(c4snnc4C)=NNC3S2)cc1', ['3', '16']]] |
C[C@H](O)C1CC[NH+](Cc2cnc3ccc(Br)cn23)CC1 | {
"ESOL (logS)": -4.6350684,
"LogP": 1.2724999999999997,
"Molecular Weight": 339.2570000000001,
"QED": 0.8845470508233277
} | C15H21BrN3O+ | ['[8*][C@H](C)O', '[5*][NH+]1CCC([15*])CC1', '[4*]C[8*]', '[14*]c1cnc2ccc(Br)cn12'] | [['[4*]C[8*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc2ccc(Br)cn12', ['8', '14']], ['[8*][C@H](C)O', '[5*][NH+]1CCC([15*])CC1', ['8', '15']]] |
COc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N3CCOCC3)c2)c(-c2nc(C)nc(N)n2)c1 | {
"ESOL (logS)": -8.262020400000003,
"LogP": 1.6137199999999994,
"Molecular Weight": 507.9640000000004,
"QED": 0.3965904728680163
} | C19H22ClN9O4S | ['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', '[5*]N[5*]', '[16*]c1cnc(Cl)c([16*])c1', '[5*]NS(=O)(=O)N1CCOCC1', '[14*]c1nc(C)nc(N)n1'] | [['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cnc(Cl)c([16*])c1', ['5', '16']], ['[5*]NS(=O)(=O)N1CCOCC1', '[16*]c1cnc(Cl)c([16*])c1', ['5', '16']], ['[14*]c1nc(C)nc(N)n1', '[14*]c1ncc([16*])cc1[16*]', ['14', '16']]] |
Cc1cc(C)c2c(N3CCCCC3)nc(C(=O)N3CCCC3)nc2n1 | {
"ESOL (logS)": -4.901348800000001,
"LogP": 2.867940000000001,
"Molecular Weight": 339.4430000000001,
"QED": 0.8417660838809452
} | C19H25N5O | ['[14*]c1nc([14*])c2c(C)cc(C)nc2n1', '[5*]N1CCCCC1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N1CCCCC1', '[14*]c1nc([14*])c2c(C)cc(C)nc2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c2c(C)cc(C)nc2n1', ['6', '14']]] |
CCNc1oc(C=Cc2cc(OC)c(OC)c(OC)c2)nc1C#N | {
"ESOL (logS)": -8.5338036,
"LogP": 3.1742800000000013,
"Molecular Weight": 329.356,
"QED": 0.8340438605323492
} | C17H19N3O4 | ['[4*]CC', '[5*]N[5*]', '[7*]=Cc1nc(C#N)c([14*])o1', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1nc(C#N)c([14*])o1', ['5', '14']], ['[7*]=Cc1nc(C#N)c([14*])o1', '[7... |
C=CCNC(=O)c1ccc(NC(=O)c2cccc(OC(F)F)c2)cc1 | {
"ESOL (logS)": -9.014607600000001,
"LogP": 3.456100000000002,
"Molecular Weight": 346.33299999999997,
"QED": 0.7547179458706437
} | C18H16F2N2O3 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(... |
CCCCNC(=O)Oc1ccc(C#N)cc1 | {
"ESOL (logS)": -5.430658600000001,
"LogP": 2.4467800000000004,
"Molecular Weight": 218.256,
"QED": 0.78935296203088
} | C12H14N2O2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']]] |
COc1cccc2c1N(C(=O)C1CC1)C(C)(C)C=C2C | {
"ESOL (logS)": -5.159663000000002,
"LogP": 3.633700000000003,
"Molecular Weight": 271.36,
"QED": 0.8216582499779596
} | C17H21NO2 | ['[3*]OC', '[5*]N1c2c([16*])cccc2C(C)=CC1(C)C', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1c2c([16*])cccc2C(C)=CC1(C)C', ['1', '5']], ['[3*]OC', '[5*]N1c2c([16*])cccc2C(C)=CC1(C)C', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CN(C)CC(=O)N1CCc2sc(C(=O)NCC3CC3)cc21.O=C(O)C(F)(F)F | {
"ESOL (logS)": -6.9332312,
"LogP": 1.9718999999999998,
"Molecular Weight": 421.44100000000014,
"QED": 0.7589187028362258
} | C17H22F3N3O4S | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N1CCc2sc([14*])cc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2sc([14*])cc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2sc([14*])cc21', ['6', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Nc1ccc2c(c1)Nc1ccccc1CC2 | {
"ESOL (logS)": -2.839666000000001,
"LogP": 3.1110000000000015,
"Molecular Weight": 210.28,
"QED": 0.6555610860088444
} | C14H14N2 | ['Nc1ccc2c(c1)Nc1ccccc1CC2'] | [] |
O=C1Cc2cc([N-]S(=O)(=O)c3cc(Br)ccc3F)ccc2N1 | {
"ESOL (logS)": -6.3685241999999995,
"LogP": 3.4769000000000014,
"Molecular Weight": 384.206,
"QED": 0.8804457833082315
} | C14H9BrFN2O3S- | ['[16*]c1ccc2c(c1)CC(=O)N2', '[5*][N-][5*]', '[12*]S(=O)(=O)c1cc(Br)ccc1F'] | [['[5*][N-][5*]', '[12*]S(=O)(=O)c1cc(Br)ccc1F', ['5', '12']], ['[5*][N-][5*]', '[16*]c1ccc2c(c1)CC(=O)N2', ['5', '16']]] |
CCCCc1nnc(NC(=O)CN(C)C(=O)c2ccccc2)s1 | {
"ESOL (logS)": -8.3176418,
"LogP": 2.5914,
"Molecular Weight": 332.429,
"QED": 0.8454440006073127
} | C16H20N4O2S | ['[8*]CCCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CCCC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CS(=O)(=O)c1ccccc1C(=O)Nc1sc2c(c1C(N)=O)CC[NH+](Cc1ccccc1)C2 | {
"ESOL (logS)": -7.705415200000002,
"LogP": 1.6440000000000001,
"Molecular Weight": 470.59600000000034,
"QED": 0.5086466363913451
} | C23H24N3O4S2+ | ['[16*]c1ccccc1S(C)(=O)=O', '[1*]C([6*])=O', '[5*]N[5*]', '[5*][NH+]1CCc2c(sc([14*])c2[16*])C1', '[6*]C(N)=O', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*][NH+]1CCc2c(sc([14*])c2[16*])C1', ['4', '5']], ['[5*]N[5*]', '[5*][NH+]1CCc2c(sc([14*])c2[16*])C1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1S(C)(=O)=O', ['6', '16']], ['[6*]C(N)=O', '[5*][NH+]1CCc2c(sc([14*])c2[16*])C1', ['6', '16']], ['[4*]C[8*]', '... |
COc1cc(C)c(C(=O)OCC(C)C)cc1OC | {
"ESOL (logS)": -6.620084600000001,
"LogP": 2.825020000000001,
"Molecular Weight": 252.30999999999997,
"QED": 0.7558167151125244
} | C14H20O4 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC(C)C', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', ['6', '16']]] |
COc1ccc(-c2ccc(=O)n(CC(=O)C(C)(C)C)n2)cc1 | {
"ESOL (logS)": -5.928702599999999,
"LogP": 2.5341000000000005,
"Molecular Weight": 300.35799999999995,
"QED": 0.8702589051834777
} | C17H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])ccc1=O', '[8*]CC(=O)C(C)(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC(=O)C(C)(C)C', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
N#Cc1ccccc1COC(=O)COc1ccc(F)cc1 | {
"ESOL (logS)": -6.821034200000001,
"LogP": 2.819580000000001,
"Molecular Weight": 285.27399999999994,
"QED": 0.7925292553911805
} | C16H12FNO3 | ['[16*]c1ccccc1C#N', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C#N', ['8', '16']]] |
CCCCCCCCn1cc(CN)c2cc(-c3cccc(C)c3)ccc21 | {
"ESOL (logS)": -12.517540400000005,
"LogP": 6.4359200000000065,
"Molecular Weight": 348.5340000000001,
"QED": 0.4434012151623495
} | C24H32N2 | ['[8*]CCCCCCCC', '[9*]n1cc([16*])c2cc([16*])ccc21', '[8*]CN', '[16*]c1cccc(C)c1'] | [['[8*]CCCCCCCC', '[9*]n1cc([16*])c2cc([16*])ccc21', ['8', '9']], ['[8*]CN', '[9*]n1cc([16*])c2cc([16*])ccc21', ['8', '16']], ['[9*]n1cc([16*])c2cc([16*])ccc21', '[16*]c1cccc(C)c1', ['16', '16']]] |
Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCCCC2)n1 | {
"ESOL (logS)": -6.057531800000002,
"LogP": 3.385100000000002,
"Molecular Weight": 343.3740000000002,
"QED": 0.7896399701429306
} | C15H16F3N3OS | ['[14*]c1nc(C)cc([16*])c1C#N', '[8*]C(F)(F)F', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[14*]c1nc(C)cc([16*])c1C#N', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cc([16*])c1C#N', ['11', '14']]] |
CC1CCCCN1C(=O)Nc1ccnn1C(C)C | {
"ESOL (logS)": -4.416434200000001,
"LogP": 2.870300000000001,
"Molecular Weight": 250.34600000000003,
"QED": 0.8770594375574405
} | C13H22N4O | ['[5*]N1CCCCC1C', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N1CCCCC1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C(C)C', '[9*]n1nccc1[14*]', ['8', '9']]] |
CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4=C(C(C)C)C(=O)C[C@]4(CO)CC[C@]23C)C1(C)C | {
"ESOL (logS)": -9.163630600000008,
"LogP": 6.8911000000000096,
"Molecular Weight": 498.74800000000045,
"QED": 0.430337420316503
} | C32H50O4 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4=C(C(C)C)C(=O)C[C@]4([15*])CC[C@]23C)C1(C)C', '[8*]CO'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4=C(C(C)C)C(=O)C[C@]4([15*])CC[C@]23C)C1(C)C', ['3', '15']], ['[8*]CO', '[15*][C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4=C(C(C)C)C(=O)C[C@]4([15*])CC[C@]23C)C1(C)C', ['8', '15']]] |
NNC(=O)c1cccc(-c2nc3ccccc3s2)c1 | {
"ESOL (logS)": -4.2109238,
"LogP": 2.5668000000000006,
"Molecular Weight": 269.329,
"QED": 0.42661747981960096
} | C14H11N3OS | ['[6*]C(=O)NN', '[16*]c1cccc([16*])c1', '[14*]c1nc2ccccc2s1'] | [['[6*]C(=O)NN', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1nc2ccccc2s1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCC(=O)N1CCCN(CC(O)CN2CC(C)OC(C)C2)CC1 | {
"ESOL (logS)": -5.426811800000003,
"LogP": 0.40080000000000204,
"Molecular Weight": 327.46900000000016,
"QED": 0.792151284925103
} | C17H33N3O3 | ['[1*]C(=O)CC', '[5*]N1CCCN([5*])CC1', '[4*]CC(O)C[4*]', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C(=O)CC', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[4*]CC(O)C[4*]', '[5*]N1CCCN([5*])CC1', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']]] |
Cc1sc(NC(=O)NCCc2nc[nH]n2)nc1Cc1ccccc1 | {
"ESOL (logS)": -7.465564200000001,
"LogP": 2.5246200000000005,
"Molecular Weight": 342.42800000000005,
"QED": 0.6412631589958843
} | C16H18N6OS | ['[14*]c1nc([14*])c(C)s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc[nH]n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c(C)s1', ['5', '14']], ['[4*]CC[8*]', '[14*]c1nc[nH]n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nc([14*])c(C)s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8... |
Cc1nn(C2CCC2)c2cc(F)ccc12 | {
"ESOL (logS)": -3.7358942000000006,
"LogP": 3.208820000000002,
"Molecular Weight": 204.248,
"QED": 0.6970436488164381
} | C12H13FN2 | ['[9*]n1nc(C)c2ccc(F)cc21', '[15*]C1CCC1'] | [['[9*]n1nc(C)c2ccc(F)cc21', '[15*]C1CCC1', ['9', '15']]] |
C[C@@H](Oc1ccc(C=O)cc1)C(=O)Nc1ccccc1 | {
"ESOL (logS)": -6.775873000000001,
"LogP": 2.905100000000001,
"Molecular Weight": 269.3,
"QED": 0.84902487142485
} | C16H15NO3 | ['[1*]C(=O)[C@H]([4*])C', '[3*]O[3*]', '[16*]c1ccc(C=O)cc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C=O)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
Cc1nc(N[C@@H](C)c2cccc(-c3ccc(N4CCN(C)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1 | {
"ESOL (logS)": -11.058653200000006,
"LogP": 6.4935400000000065,
"Molecular Weight": 518.6650000000003,
"QED": 0.27533272034616724
} | C32H34N6O | ['[14*]c1cc([14*])nc(C)n1', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1cccc([16*])c1', '[14*]c1ccc([16*])cn1', '[5*]N1CCN(C)CC1', '[16*]c1ccc2occ(C)c2c1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[5*]N1CCN(C)CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[4*][C@H]([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1cc([14*])nc(C)n1', '[16*]c1ccc2occ(C)c2c1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[14*]c... |
Cc1ccc(C2(C(=O)N3CC4CCC(C3)N(C)C4=O)CC2)cc1 | {
"ESOL (logS)": -4.4516272,
"LogP": 2.1058199999999996,
"Molecular Weight": 312.41300000000007,
"QED": 0.8389921658983082
} | C19H24N2O2 | ['[16*]c1ccc(C)cc1', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N1CC2CCC(C1)N(C)C2=O'] | [['[1*]C([6*])=O', '[5*]N1CC2CCC(C1)N(C)C2=O', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccc(C)cc1', ['15', '16']]] |
COc1ccc(OCCN(C)C(=O)c2ccccc2OC)cc1 | {
"ESOL (logS)": -8.509811800000001,
"LogP": 2.854800000000001,
"Molecular Weight": 315.3690000000001,
"QED": 0.7881172550819353
} | C18H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]',... |
C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(F)c1 | {
"ESOL (logS)": -12.800591600000004,
"LogP": 6.821100000000006,
"Molecular Weight": 474.4030000000002,
"QED": 0.389124100827089
} | C26H26Cl2FNO2 | ['[4*][C@@H](C)[C@H]([8*])C[8*]', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*][C@@H](C)[C@H]([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C)[C@H]([8*])C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[4*][C@@H](C)[C@H]([8*])C[8*]', '[16*]... |
Cc1cccc(NC(=O)CNC(=O)c2cc(-c3ccccc3)on2)n1 | {
"ESOL (logS)": -6.6838938,
"LogP": 2.41352,
"Molecular Weight": 336.35100000000006,
"QED": 0.7455796602069417
} | C18H16N4O3 | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)N1CCN(C(=O)C2CN(S(C)(=O)=O)C2)CC1 | {
"ESOL (logS)": -1.9481684000000024,
"LogP": -1.4314999999999973,
"Molecular Weight": 289.35700000000014,
"QED": 0.624165967200006
} | C11H19N3O4S | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[12*]S(C)(=O)=O'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']]] |
CC(=O)c1ccc(NC(=O)CC2CSc3ncc(C)c(=O)n32)cc1 | {
"ESOL (logS)": -5.9979792000000005,
"LogP": 2.42992,
"Molecular Weight": 343.4080000000001,
"QED": 0.6810358310388014
} | C17H17N3O3S | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC1CSc2ncc(C)c(=O)n21'] | [['[1*]C(=O)CC1CSc2ncc(C)c(=O)n21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1c(CNC(=O)Nc2cnn(C(C)C)c2)cnn1C | {
"ESOL (logS)": -5.2027334,
"LogP": 1.8276199999999998,
"Molecular Weight": 276.34400000000005,
"QED": 0.8940145380054016
} | C13H20N6O | ['[16*]c1cnn(C)c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]C(C)C', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cnn(C)c1C', ['8', '16']]] |
Cc1ccnc2c1nc([C@H](C)Cl)n2[C@@H](C)Cc1ccsc1 | {
"ESOL (logS)": -7.609111800000001,
"LogP": 4.904720000000003,
"Molecular Weight": 319.861,
"QED": 0.6399506318522388
} | C16H18ClN3S | ['[9*]n1c([14*])nc2c(C)ccnc21', '[8*][C@H](C)Cl', '[8*]C[C@@H]([8*])C', '[16*]c1ccsc1'] | [['[8*]C[C@@H]([8*])C', '[9*]n1c([14*])nc2c(C)ccnc21', ['8', '9']], ['[8*][C@H](C)Cl', '[9*]n1c([14*])nc2c(C)ccnc21', ['8', '14']], ['[8*]C[C@@H]([8*])C', '[16*]c1ccsc1', ['8', '16']]] |
O=C(NCc1ccccc1F)c1cn(Cc2ccc(F)cc2)nn1 | {
"ESOL (logS)": -6.8423944,
"LogP": 2.5346,
"Molecular Weight": 328.322,
"QED": 0.7828621779746178
} | C17H14F2N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(C)CNC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 | {
"ESOL (logS)": -7.216275400000001,
"LogP": 3.1963800000000013,
"Molecular Weight": 321.38,
"QED": 0.8869593615798994
} | C19H19N3O2 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
COc1cccc(CNc2c(-c3ccc(C)cc3)c(=O)c2=O)c1 | {
"ESOL (logS)": -6.929157400000001,
"LogP": 2.8787200000000004,
"Molecular Weight": 307.34900000000005,
"QED": 0.7364618363208553
} | C19H17NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c([16*])c(=O)c1=O', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1c([16*])c(=O)c1=O', '[16*]c1ccc(C)cc1', ['16', '16']]] |
CNC(=O)c1nc(C(=O)NCc2ccc(C)cc2)cs1 | {
"ESOL (logS)": -5.2949376,
"LogP": 1.74112,
"Molecular Weight": 289.36,
"QED": 0.9003579537521816
} | C14H15N3O2S | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[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']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=C(c1ccccc1)c1cn2c3c(cccc13)C(=O)NCC2 | {
"ESOL (logS)": -4.503887400000001,
"LogP": 2.6157000000000004,
"Molecular Weight": 290.32200000000006,
"QED": 0.7375877236136454
} | C18H14N2O2 | ['[6*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1cn2c3c(cccc13)C(=O)NCC2'] | [['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cn2c3c(cccc13)C(=O)NCC2', ['6', '16']]] |
O=C(NCC1(c2cccs2)CCOCC1)c1ccsc1 | {
"ESOL (logS)": -6.447442000000001,
"LogP": 3.2878000000000016,
"Molecular Weight": 307.43999999999994,
"QED": 0.9410764155705843
} | C15H17NO2S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[14*]c1cccs1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[14*]c1cccs1', '[15*]C1([15*])CCOCC1', ['14', '15']]] |
COc1cccc(C(=O)CCNc2ccccc2)c1 | {
"ESOL (logS)": -7.7284284,
"LogP": 3.3801000000000014,
"Molecular Weight": 255.317,
"QED": 0.8040879608322555
} | C16H17NO2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]CCC([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]CCC([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
C[NH+](C)CCC1CCN(C(=O)N[C@@H](c2ccccc2)C2CC2)CC1 | {
"ESOL (logS)": -7.4502322,
"LogP": 2.0939,
"Molecular Weight": 330.4960000000002,
"QED": 0.8233177729500305
} | C20H32N3O+ | ['[5*][NH+](C)C', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*][NH+](C)C', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1cc... |
COc1ccc(CCNC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1 | {
"ESOL (logS)": -9.241533800000003,
"LogP": 3.220600000000002,
"Molecular Weight": 417.50900000000024,
"QED": 0.6182737342261405
} | C25H27N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[14*]c1n[nH]c(=O)c2c1CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C[8*]', '[14*]c1n[nH]c(=O)c2c1CCCC2', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16... |
COc1ccc2c(c1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 | {
"ESOL (logS)": -5.297762400000002,
"LogP": 3.7901000000000025,
"Molecular Weight": 288.387,
"QED": 0.9002816908308482
} | C18H24O3 | ['[3*]OC', '[15*][C@]1(C)CCC[C@]2(C)c3cc([16*])ccc3CC[C@@H]12', '[6*]C(=O)O'] | [['[3*]OC', '[15*][C@]1(C)CCC[C@]2(C)c3cc([16*])ccc3CC[C@@H]12', ['3', '16']], ['[6*]C(=O)O', '[15*][C@]1(C)CCC[C@]2(C)c3cc([16*])ccc3CC[C@@H]12', ['6', '15']]] |
C[C@H]1CN(C)c2ccccc2CN1C(=O)c1cc[nH]n1 | {
"ESOL (logS)": -3.1830352,
"LogP": 1.8903999999999999,
"Molecular Weight": 270.33599999999996,
"QED": 0.8606544742159088
} | C15H18N4O | ['[5*]N1Cc2ccccc2N(C)C[C@@H]1C', '[1*]C([6*])=O', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N1Cc2ccccc2N(C)C[C@@H]1C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']]] |
COc1ccc(S(=O)(=O)NCc2cc(C)oc2C)cc1C | {
"ESOL (logS)": -6.824134200000001,
"LogP": 2.691960000000001,
"Molecular Weight": 309.38700000000006,
"QED": 0.9217451871815184
} | C15H19NO4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(C)oc1C'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1cc(C)oc1C', ['8', '16']]] |
COc1ccc2nccc(NC(=O)c3ccoc3C)c2c1 | {
"ESOL (logS)": -5.6204394,
"LogP": 3.397120000000002,
"Molecular Weight": 282.299,
"QED": 0.7992978561839192
} | C16H14N2O3 | ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2nccc([16*])c2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']]] |
COC(=O)C1=C(c2ccc(OCc3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C | {
"ESOL (logS)": -8.285585400000002,
"LogP": 4.1978000000000035,
"Molecular Weight": 381.4470000000002,
"QED": 0.7280096081905304
} | C23H24FNO3 | ['[3*]OC', '[1*]C(=O)C1=C(c2ccc([16*])c(F)c2)C[C@@H]2CC[C@H]1N2C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(c2ccc([16*])c(F)c2)C[C@@H]2CC[C@H]1N2C', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=C(c2ccc([16*])c(F)c2)C[C@@H]2CC[C@H]1N2C', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)c1ccc(Nc2c(-c3ccc(O)c(OC)c3)nc3[nH]cnn23)cc1 | {
"ESOL (logS)": -8.1092056,
"LogP": 3.3589,
"Molecular Weight": 393.4030000000001,
"QED": 0.43046260532778347
} | C20H19N5O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc2[nH]cnn2c1[14*]', '[16*]c1ccc(O)c([16*])c1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2[nH]cnn2c1[14*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc2[nH]cnn2c... |
COc1cc(CNC(=O)c2ccc(OCC3CCCO3)cc2)ccn1 | {
"ESOL (logS)": -8.370989,
"LogP": 2.5780000000000003,
"Molecular Weight": 342.39500000000004,
"QED": 0.8374117214793093
} | C19H22N2O4 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '1... |
O=C(COc1ccccc1C(=O)NCC1CCCO1)Nc1ccc(Br)cc1 | {
"ESOL (logS)": -9.4369744,
"LogP": 3.3754000000000017,
"Molecular Weight": 433.30199999999996,
"QED": 0.7023065815122166
} | C20H21BrN2O4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[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*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', ... |
Cc1[nH]c2ccccc2c1SCC(=O)NNC(=O)Nc1ccc(OC(F)(F)F)cc1 | {
"ESOL (logS)": -8.451821800000001,
"LogP": 4.3199200000000015,
"Molecular Weight": 438.43100000000004,
"QED": 0.35251070038390464
} | C19H17F3N4O3S | ['[16*]c1c(C)[nH]c2ccccc12', '[11*]S[11*]', '[1*]C(=O)NNC(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C(=O)NNC(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)NNC(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[16*]c1c(C)[nH]c2ccccc12', ['11', '16']]] |
Cc1noc(C)c1-c1nc(C2CCCC2)nn1CCO | {
"ESOL (logS)": -5.4372072,
"LogP": 2.1998399999999996,
"Molecular Weight": 276.34,
"QED": 0.9259422617781995
} | C14H20N4O2 | ['[16*]c1c(C)noc1C', '[9*]n1nc([14*])nc1[14*]', '[15*]C1CCCC1', '[8*]CCO'] | [['[8*]CCO', '[9*]n1nc([14*])nc1[14*]', ['8', '9']], ['[9*]n1nc([14*])nc1[14*]', '[15*]C1CCCC1', ['14', '15']], ['[9*]n1nc([14*])nc1[14*]', '[16*]c1c(C)noc1C', ['14', '16']]] |
CCc1cc(NC(C(N)=O)C(C)C)nc(-c2ccncc2)n1 | {
"ESOL (logS)": -6.948507599999999,
"LogP": 2.0228,
"Molecular Weight": 299.378,
"QED": 0.8507788517947014
} | C16H21N5O | ['[8*]CC', '[14*]c1cc([14*])nc([14*])n1', '[5*]N[5*]', '[4*]C(C(N)=O)C(C)C', '[16*]c1ccncc1'] | [['[4*]C(C(N)=O)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[8*]CC', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']], ['[14*]c1cc([14*])nc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
COc1ccc(-n2cc(C(=O)Nc3c(C)cccc3C)nn2)cc1 | {
"ESOL (logS)": -6.3840568000000015,
"LogP": 3.1450400000000016,
"Molecular Weight": 322.36800000000005,
"QED": 0.8009554033298437
} | C18H18N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cc([14*])nn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)cccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COC(=O)c1c(CSc2nnnn2C)nc2ccccc2c1-c1ccccc1 | {
"ESOL (logS)": -7.646673200000002,
"LogP": 3.5042000000000026,
"Molecular Weight": 391.45600000000013,
"QED": 0.38022290518772395
} | C20H17N5O2S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc2ccccc2c([16*])c1[16*]', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnnn1C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1nc2ccccc2c([16*])c1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2c([16*])c1[16*]', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnnn1C', ['11', '14']], ['[14*]c1nc2ccccc2c([16*])c1[16*]', '[16*]c1ccccc1', ['16... |
CCCCC(Sc1cc(OCCc2ccccc2)cc(OCCc2ccccc2)c1)C(=O)O | {
"ESOL (logS)": -16.949700400000005,
"LogP": 6.665100000000007,
"Molecular Weight": 464.62700000000024,
"QED": 0.27022034271831946
} | C28H32O4S | ['[4*]C(CCCC)C(=O)O', '[11*]S[11*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C(CCCC)C(=O)O', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c... |
CCc1nnc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1 | {
"ESOL (logS)": -7.896480000000001,
"LogP": 1.3112000000000001,
"Molecular Weight": 426.5200000000002,
"QED": 0.7105597963428004
} | C17H22N4O5S2 | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[3*]OC', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O)C[8*]', '[12*]S(=O)(=O)c1cc([16*... |
CC(C)COc1cncc(NCc2ccccn2)n1 | {
"ESOL (logS)": -7.07227,
"LogP": 2.5185000000000004,
"Molecular Weight": 258.325,
"QED": 0.8623343155621861
} | C14H18N4O | ['[4*]CC(C)C', '[3*]O[3*]', '[14*]c1cncc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cncc([14*])n1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cncc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Cc1noc(C)c1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)c(C(N)=O)cnc2c1 | {
"ESOL (logS)": -8.363469800000003,
"LogP": 5.367940000000003,
"Molecular Weight": 426.39800000000014,
"QED": 0.4576920686517181
} | C22H17F3N4O2 | ['[16*]c1c(C)noc1C', '[16*]c1ccc2c([16*])c([16*])cnc2c1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[6*]C(N)=O'] | [['[5*]N[5*]', '[16*]c1ccc2c([16*])c([16*])cnc2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc2c([16*])c([16*])cnc2c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1c(C)noc1C', '[16*]c1ccc2c([16*])c([16*])cnc2c1', ['16', '16']]] |
Nc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3O)O[C@H]5n3cnc4c(=O)nc(N)[nH]c43)c2n1 | {
"ESOL (logS)": -1.9421193999999988,
"LogP": -2.7592999999999996,
"Molecular Weight": 689.4319999999998,
"QED": 0.09877204756343459
} | C20H25N11O13P2 | ['[9*]n1cnc2c(N)nc(N)nc21', '[13*][C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3[13*]', '[9*]n1cnc2c(=O)nc(N)[nH]c21'] | [['[9*]n1cnc2c(N)nc(N)nc21', '[13*][C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3[13*]', ['9', '13']], ['[9*]n1cnc2c(=O)nc(N)[nH]c21', '[13*][C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3[13*]', ['9', '13']]] |
COc1ccc([C@@H](Br)c2cscc2C)cc1C | {
"ESOL (logS)": -6.918152000000003,
"LogP": 4.857840000000004,
"Molecular Weight": 311.2440000000001,
"QED": 0.7357510515015276
} | C14H15BrOS | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[8*]C([8*])Br', '[16*]c1cscc1C'] | [['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[8*]C([8*])Br', '[16*]c1ccc([16*])c(C)c1', ['8', '16']], ['[8*]C([8*])Br', '[16*]c1cscc1C', ['8', '16']]] |
CC1CCCC(C)N1C(=O)CSc1nnc(COc2cccc3cccnc23)o1 | {
"ESOL (logS)": -8.944985000000003,
"LogP": 4.078400000000003,
"Molecular Weight": 412.5150000000001,
"QED": 0.5643487082042639
} | C21H24N4O3S | ['[5*]N1C(C)CCCC1C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc2cccnc12'] | [['[1*]C(=O)C[4*]', '[5*]N1C(C)CCCC1C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2cccnc12', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']]] |
COCC1c2c(cnn2C)CCN1Cc1ccco1 | {
"ESOL (logS)": -5.198322,
"LogP": 1.7589000000000001,
"Molecular Weight": 261.325,
"QED": 0.8408643811555414
} | C14H19N3O2 | ['[3*]OC', '[4*]CC1c2c(cnn2C)CCN1[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[3*]OC', '[4*]CC1c2c(cnn2C)CCN1[5*]', ['3', '4']], ['[4*]C[8*]', '[4*]CC1c2c(cnn2C)CCN1[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cc1ccc(-n2nnc(C#N)c2C2CCC2)c(C)c1 | {
"ESOL (logS)": -4.525081800000001,
"LogP": 3.023320000000002,
"Molecular Weight": 252.321,
"QED": 0.8251130870472008
} | C15H16N4 | ['[16*]c1ccc(C)cc1C', '[9*]n1nnc(C#N)c1[14*]', '[15*]C1CCC1'] | [['[9*]n1nnc(C#N)c1[14*]', '[16*]c1ccc(C)cc1C', ['9', '16']], ['[9*]n1nnc(C#N)c1[14*]', '[15*]C1CCC1', ['14', '15']]] |
Cc1nc(CN2CCN(C(=O)c3scnc3C3CC3)CC2)no1 | {
"ESOL (logS)": -5.457235000000001,
"LogP": 1.66992,
"Molecular Weight": 333.4170000000002,
"QED": 0.8470943546380396
} | C15H19N5O2S | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
O=C(Nc1ccc(Oc2ncccn2)cc1)C1CCCCC1 | {
"ESOL (logS)": -6.699870600000002,
"LogP": 3.7877000000000027,
"Molecular Weight": 297.3580000000001,
"QED": 0.9322169329854418
} | C17H19N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1ncccn1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
CCC(C)(C)c1nnc(NC(=O)Cc2cccs2)s1 | {
"ESOL (logS)": -7.160776600000001,
"LogP": 3.4684000000000017,
"Molecular Weight": 295.433,
"QED": 0.9186237539143712
} | C13H17N3OS2 | ['[8*]C(C)(C)CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(C)(C)CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC(CNC(=O)N(Cc1ccccc1)CC1CCC1)N1CCOCC1 | {
"ESOL (logS)": -8.610989400000003,
"LogP": 2.719000000000001,
"Molecular Weight": 345.48700000000025,
"QED": 0.826357104958746
} | C20H31N3O2 | ['[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[15*]C1CCC1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCC1', ['8', '15']],... |
CCOc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccco2)cc1 | {
"ESOL (logS)": -10.852239200000003,
"LogP": 5.730900000000005,
"Molecular Weight": 400.9310000000001,
"QED": 0.5123332395021267
} | C21H21ClN2O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]NC(=S)N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[4*]C[8*]', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]NC(=S)N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]NC(=S)N([5*])[5*]', ['4', '5']], ['[5*]NC(=S)N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16... |
CCC(=O)N(C)c1ccccc1C(=O)NC1CCCC1C | {
"ESOL (logS)": -6.266038200000001,
"LogP": 2.977800000000001,
"Molecular Weight": 288.391,
"QED": 0.9256608022194214
} | C17H24N2O2 | ['[1*]C(=O)CC', '[5*]N([5*])C', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1C'] | [['[1*]C(=O)CC', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1C', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COc1ccc2c(c1)N(C[C@H]1CC[C@H](NC(=O)c3cc(Cl)cnc3C)CC1)C(=O)C2(C)C | {
"ESOL (logS)": -8.976075800000004,
"LogP": 4.665020000000004,
"Molecular Weight": 455.9860000000003,
"QED": 0.7109574105233566
} | C25H30ClN3O3 | ['[3*]OC', '[8*]CN1C(=O)C(C)(C)c2ccc([16*])cc21', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)cnc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[8*]CN1C(=O)C(C)(C)c2ccc([16*])cc21', ['3', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)cnc1C', ['6', '16']], ['[8*]CN1C(=O)C(C)(C)c2ccc([16*])cc21', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']]] |
NC(=O)CC1CCN(C(=O)c2csc(-c3ccccc3F)n2)CC1 | {
"ESOL (logS)": -6.3103570000000015,
"LogP": 2.676800000000001,
"Molecular Weight": 347.41500000000013,
"QED": 0.9236788418653087
} | C17H18FN3O2S | ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[8*]CC(N)=O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1F', ['14', '16']]] |
CC(C)(C)Oc1ccc(NC(=O)N2CC[C@H](O)C2)cc1 | {
"ESOL (logS)": -4.2670943999999995,
"LogP": 2.4624000000000006,
"Molecular Weight": 278.3519999999999,
"QED": 0.8732526765661368
} | C15H22N2O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC[C@H](O)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC[C@H](O)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCOC(=O)c1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)ncc2Cl)c1 | {
"ESOL (logS)": -10.235251800000004,
"LogP": 4.477700000000004,
"Molecular Weight": 481.98400000000026,
"QED": 0.4947428297929041
} | C25H28ClN5O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN(C)CC1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['... |
CCCNC1CCCc2cccnc21 | {
"ESOL (logS)": -4.5907160000000005,
"LogP": 2.4586000000000006,
"Molecular Weight": 190.29000000000002,
"QED": 0.7916124169102516
} | C12H18N2 | ['[4*]CCC', '[5*]NC1CCCc2cccnc21'] | [['[4*]CCC', '[5*]NC1CCCc2cccnc21', ['4', '5']]] |
Cc1cn(Cc2nnc(C(C)C)o2)c(=O)[nH]c1=O | {
"ESOL (logS)": -3.4014231999999995,
"LogP": 0.3997199999999999,
"Molecular Weight": 250.258,
"QED": 0.8504793556620798
} | C11H14N4O3 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[8*]C[8*]', '[14*]c1nnc([14*])o1', '[8*]C(C)C'] | [['[8*]C[8*]', '[9*]n1cc(C)c(=O)[nH]c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C(C)C', '[14*]c1nnc([14*])o1', ['8', '14']]] |
CCCN(CCC)CC(O)c1cc2ccc(C(F)(F)F)cc2c2ccsc12 | {
"ESOL (logS)": -11.132119000000003,
"LogP": 6.228700000000005,
"Molecular Weight": 395.49000000000007,
"QED": 0.5126257173840263
} | C21H24F3NOS | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[4*]CC([8*])O', '[16*]c1ccc2cc([16*])c3sccc3c2c1', '[8*]C(F)(F)F'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc2cc([16*])c3sccc3c2c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc2cc([16*])c3sccc3c2c1', ['8', '16']]] |
O=C1CN(C(=O)Cc2csc(NC(=O)c3cnccn3)n2)CCN1 | {
"ESOL (logS)": -4.1558754,
"LogP": -0.3137000000000005,
"Molecular Weight": 346.37200000000007,
"QED": 0.7839001515131313
} | C14H14N6O3S | ['[5*]N1CCNC(=O)C1', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CC(c1cc(Br)c(OCC(O)CN2CCN(C)CC2)c(Br)c1)c1cc(Br)c(OCC(O)CN2CCN(C)CC2)c(Br)c1 | {
"ESOL (logS)": -16.3457352,
"LogP": 4.862600000000005,
"Molecular Weight": 842.3059999999997,
"QED": 0.31460805157289007
} | C30H42Br4N4O4 | ['[8*]C([8*])C', '[16*]c1cc(Br)c([16*])c(Br)c1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCN(C)CC1', '[16*]c1cc(Br)c([16*])c(Br)c1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCN(C)CC1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Br)c([16*])c(Br)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(Br)c([16*])c(Br)c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[8*]C... |
O=C(c1ccccc1F)N1CCN(c2ccccc2F)CC1 | {
"ESOL (logS)": -4.906544800000002,
"LogP": 2.927200000000002,
"Molecular Weight": 302.32400000000007,
"QED": 0.8513750460581808
} | C17H16F2N2O | ['[1*]C([6*])=O', '[16*]c1ccccc1F', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']]] |
CCOC(=O)C1(C)NC(c2cccs2)C2C(=O)N(c3ccccc3)C(=O)C21 | {
"ESOL (logS)": -6.309233400000002,
"LogP": 2.5200000000000005,
"Molecular Weight": 384.4570000000001,
"QED": 0.6475824690609764
} | C20H20N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[10*]N1C(=O)C2C([13*])NC([13*])(C)C2C1=O', '[14*]c1cccs1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[10*]N1C(=O)C2C([13*])NC([13*])(C)C2C1=O', ['6', '13']], ['[10*]N1C(=O)C2C([13*])NC([13*])(C)C2C1=O', '[16*]c1ccccc1', ['10', '16']], ['[10*]N1C(=O)C2C([13*])NC([13*])(C)C2C1=O', '[14*]c1cccs1', ['13', '14']]] |
COc1ccc(C2CCCN2C(=O)C2CCC(=O)N2)cc1 | {
"ESOL (logS)": -4.615250399999999,
"LogP": 1.6373,
"Molecular Weight": 288.3469999999999,
"QED": 0.9195397099399734
} | C16H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[13*]C1CCC(=O)N1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[13*]C1CCC(=O)N1', ['6', '13']], ['[5*]N1CCCC1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CC1CCCCN1C(=O)c1nnsc1-c1ccccc1 | {
"ESOL (logS)": -4.866216600000001,
"LogP": 3.2197000000000022,
"Molecular Weight": 287.38800000000003,
"QED": 0.8516738735550401
} | C15H17N3OS | ['[5*]N1CCCCC1C', '[1*]C([6*])=O', '[14*]c1nnsc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nnsc1[14*]', ['6', '14']], ['[14*]c1nnsc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
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