smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOC(=O)N1CCC2c3c(O)nc(-c4ccc(SC)cc4)nc3SC2C1 | {
"ESOL (logS)": -6.548335800000002,
"LogP": 3.9912000000000027,
"Molecular Weight": 403.5290000000001,
"QED": 0.6132795264854508
} | C19H21N3O3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC2c3c(O)nc([14*])nc3SC2C1', '[16*]c1ccc([16*])cc1', '[11*]SC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC2c3c(O)nc([14*])nc3SC2C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[5*]N1CCC2c3c(O)nc([14*])nc3SC2C1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(C(N)=O)c(OCC(=O)N2CC(C)CC(C)C2)c1 | {
"ESOL (logS)": -5.6688666,
"LogP": 1.9772199999999998,
"Molecular Weight": 304.39000000000004,
"QED": 0.9241086150720289
} | C17H24N2O3 | ['[16*]c1ccc(C)cc1[16*]', '[6*]C(N)=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CC(C)CC(C)C1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']]] |
Cc1nc(C2(NC(=O)NCc3ccc(Cl)cc3)CCCC2)no1 | {
"ESOL (logS)": -6.558879000000002,
"LogP": 3.3001200000000015,
"Molecular Weight": 334.8070000000002,
"QED": 0.8986070716499023
} | C16H19ClN4O2 | ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCC1', ['14', '15']]] |
Cc1ccc(NCc2ccco2)cc1N1CCOC1=O | {
"ESOL (logS)": -6.147018400000001,
"LogP": 3.1567200000000017,
"Molecular Weight": 272.30400000000003,
"QED": 0.9285032467086304
} | C15H16N2O3 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[10*]N1CCOC1=O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[10*]N1CCOC1=O', '[16*]c1ccc(C)c([16*])c1', ['10', '16']]] |
Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(C(C)C)cc4)cc3=O)cn12 | {
"ESOL (logS)": -9.899084800000004,
"LogP": 5.373420000000005,
"Molecular Weight": 413.52100000000013,
"QED": 0.4267302661708524
} | C26H27N3O2 | ['[14*]c1nc2ccc([16*])cn2c1C', '[15*]C1CC1', '[9*]n1ccc([16*])cc1=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1ccc([16*])cc1=O', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1ccc([16*])cc1=O', '[14*]c1nc2ccc([16*])cn2c1C', ['9', '16']], ['[14*]c1nc2ccc([16*])cn2c1C', '[15*]C1CC1', ['14', ... |
CCN1/C(=C/c2sc3ccc(C)cc3[n+]2CC)C=Cc2ccccc21 | {
"ESOL (logS)": -7.491675000000003,
"LogP": 5.411320000000004,
"Molecular Weight": 347.50700000000006,
"QED": 0.574542083489563
} | C22H23N2S+ | ['[4*]CC', '[5*]N1C(=[7*])C=Cc2ccccc21', '[7*]=Cc1sc2ccc(C)cc2[n+]1CC'] | [['[4*]CC', '[5*]N1C(=[7*])C=Cc2ccccc21', ['4', '5']], ['[5*]N1C(=[7*])C=Cc2ccccc21', '[7*]=Cc1sc2ccc(C)cc2[n+]1CC', ['7', '7']]] |
Cn1cnc(CNC(=O)NCc2ccc(C(F)(F)F)cc2)n1 | {
"ESOL (logS)": -5.5013336,
"LogP": 1.8333,
"Molecular Weight": 313.28299999999996,
"QED": 0.9044268775459727
} | C13H14F3N5O | ['[14*]c1ncn(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']... |
Cc1sc2ncnc(N(C)CCc3cn[nH]c3)c2c1C | {
"ESOL (logS)": -5.893218600000001,
"LogP": 2.710140000000001,
"Molecular Weight": 287.39200000000005,
"QED": 0.8013067167138606
} | C14H17N5S | ['[14*]c1ncnc2sc(C)c(C)c12', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1cn[nH]c1'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnc2sc(C)c(C)c12', ['5', '14']], ['[4*]CC[8*]', '[16*]c1cn[nH]c1', ['8', '16']]] |
CCN(CC)CC(O)c1ccc2ccc3ccccc3c2c1.Cl | {
"ESOL (logS)": -8.404900200000004,
"LogP": 4.7900000000000045,
"Molecular Weight": 329.87100000000004,
"QED": 0.6801951538830445
} | C20H24ClNO | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC([8*])O', '[16*]c1ccc2ccc3ccccc3c2c1', 'Cl'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccc2ccc3ccccc3c2c1', ['8', '16']]] |
CC(=O)NCc1cc(Cl)c2cccnc2c1O | {
"ESOL (logS)": -3.9490840000000005,
"LogP": 2.229900000000001,
"Molecular Weight": 250.685,
"QED": 0.8592369525645964
} | C12H11ClN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(Cl)c2cccnc2c1O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(Cl)c2cccnc2c1O', ['8', '16']]] |
COc1[nH]cc(C(=O)c2ccc(Oc3ccccc3)cc2)c(=O)c1OC | {
"ESOL (logS)": -8.214121600000002,
"LogP": 3.4154000000000018,
"Molecular Weight": 351.3580000000001,
"QED": 0.6887183734311568
} | C20H17NO5 | ['[3*]OC', '[14*]c1[nH]cc([16*])c(=O)c1[16*]', '[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[14*]c1[nH]cc([16*])c(=O)c1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]OC', '[14*]c1[nH]cc([16*])c(=O)c1[16*]', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1[nH]cc([16*])c(=O)c1[16*]', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([1... |
CC(C)c1nc(CNc2cccc3c2OCCO3)no1 | {
"ESOL (logS)": -5.6679786000000005,
"LogP": 2.5763000000000007,
"Molecular Weight": 275.308,
"QED": 0.9244633475592804
} | C14H17N3O3 | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc2c1OCCO2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2c1OCCO2', ['5', '16']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CCCNC(=O)C1CCN(C(=O)c2cccc(NC(C)=O)c2)CC1 | {
"ESOL (logS)": -6.539521200000001,
"LogP": 2.0233999999999996,
"Molecular Weight": 331.41600000000017,
"QED": 0.866301308525198
} | C18H25N3O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*... |
CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -4.871019799999999,
"LogP": 1.2566999999999995,
"Molecular Weight": 368.274,
"QED": 0.8054132926415838
} | C11H14BrNO4S2 | ['[5*]N([5*])C', '[15*][C@@H]1CCS(=O)(=O)C1', '[12*]S(=O)(=O)c1ccc(Br)cc1'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(Br)cc1', ['5', '12']], ['[5*]N([5*])C', '[15*][C@@H]1CCS(=O)(=O)C1', ['5', '15']]] |
CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(OC(F)F)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1 | {
"ESOL (logS)": -12.063142600000003,
"LogP": 4.839320000000004,
"Molecular Weight": 620.7049999999998,
"QED": 0.3824521287209629
} | C32H38F2N8O3 | ['[1*]C(=O)CC', '[5*]N1CC[C@H](N2C(=O)N([10*])Cc3cnc([14*])nc32)C1', '[16*]c1cccc([16*])c1', '[3*]OC(F)F', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)CC', '[5*]N1CC[C@H](N2C(=O)N([10*])Cc3cnc([14*])nc32)C1', ['1', '5']], ['[3*]OC(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[5*]N1CC[C@H](N2C(=O)N([10*])Cc3cnc([14*])nc32)C1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])c(C)c1', [... |
CC(=O)[C@@H]1CC(C(=O)N2CCN(C3CC[NH+](C)CC3)[C@H](C)C2)=NN1c1ccccc1 | {
"ESOL (logS)": -5.226522600000003,
"LogP": 0.4201000000000037,
"Molecular Weight": 412.5580000000001,
"QED": 0.7788463379517289
} | C23H34N5O2+ | ['[6*]C(C)=O', '[1*]C(=O)C1=NN(c2ccccc2)[C@H]([13*])C1', '[5*]N1CCN([5*])[C@H](C)C1', '[15*]C1CC[NH+](C)CC1'] | [['[1*]C(=O)C1=NN(c2ccccc2)[C@H]([13*])C1', '[5*]N1CCN([5*])[C@H](C)C1', ['1', '5']], ['[5*]N1CCN([5*])[C@H](C)C1', '[15*]C1CC[NH+](C)CC1', ['5', '15']], ['[6*]C(C)=O', '[1*]C(=O)C1=NN(c2ccccc2)[C@H]([13*])C1', ['6', '13']]] |
C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -6.067313400000001,
"LogP": 2.8643,
"Molecular Weight": 289.16200000000003,
"QED": 0.9268531258414271
} | C12H14Cl2N2O2 | ['[4*][C@@H](C)C[8*]', '[13*][C@H]1COC(N)=N1', '[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[3*]O[3*]', '[4*][C@@H](C)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1', ['3', '16']], ['[4*][C@@H](C)C[8*]', '[13*][C@H]1COC(N)=N1', ['8', '13']]] |
CN1c2ccc(NCc3ccccc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C | {
"ESOL (logS)": -11.930677200000005,
"LogP": 8.596300000000003,
"Molecular Weight": 543.7110000000004,
"QED": 0.26451636877559304
} | C36H37N3O2 | ['[16*]c1ccc(C2=Nc3cc([16*])ccc3N(C)c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[6*]C(=O)O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C2=Nc3cc([16*])ccc3N(C)c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc(C2=Nc3cc([16*])ccc3N(C)c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
OCc1cccc(Nc2ncnc3sc4c(c23)CCCCC4)c1 | {
"ESOL (logS)": -6.259252400000003,
"LogP": 4.196100000000003,
"Molecular Weight": 325.4370000000002,
"QED": 0.7087774256818298
} | C18H19N3OS | ['[8*]CO', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1ncnc2sc3c(c12)CCCCC3'] | [['[5*]N[5*]', '[14*]c1ncnc2sc3c(c12)CCCCC3', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CO', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ccc(CN(C)C(=O)Cn2ccc(=O)[nH]c2=O)cc1F | {
"ESOL (logS)": -5.352136600000001,
"LogP": 0.34290000000000004,
"Molecular Weight": 321.30800000000005,
"QED": 0.8606894244382997
} | C15H16FN3O4 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc(=O)[nH]c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
O=C1C2CCCN2C(c2ccc(F)cc2)N1c1nccs1 | {
"ESOL (logS)": -4.6958044,
"LogP": 2.7920000000000016,
"Molecular Weight": 303.362,
"QED": 0.8557607273369284
} | C15H14FN3OS | ['[10*]N1C(=O)C2CCCN2C1[13*]', '[16*]c1ccc(F)cc1', '[14*]c1nccs1'] | [['[10*]N1C(=O)C2CCCN2C1[13*]', '[14*]c1nccs1', ['10', '14']], ['[10*]N1C(=O)C2CCCN2C1[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CCCN(c1ccc(N)c(OC(C)C)n1)C1CC1 | {
"ESOL (logS)": -7.2787936,
"LogP": 2.8298000000000014,
"Molecular Weight": 249.35799999999995,
"QED": 0.8419533132908791
} | C14H23N3O | ['[4*]CCC', '[5*]N([5*])[5*]', '[14*]c1ccc(N)c([14*])n1', '[3*]O[3*]', '[4*]C(C)C', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(N)c([14*])n1', ['3', '14']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccc(N)c([14*])n1', ['5', '14']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']]] |
OCC1(O)CCCN(CCn2cc(Cl)cn2)CC1 | {
"ESOL (logS)": -4.505190799999999,
"LogP": 0.7457999999999996,
"Molecular Weight": 273.76400000000007,
"QED": 0.8497648178686953
} | C12H20ClN3O2 | ['[8*]CO', '[5*]N1CCCC([15*])(O)CC1', '[4*]CC[8*]', '[9*]n1cc(Cl)cn1'] | [['[4*]CC[8*]', '[5*]N1CCCC([15*])(O)CC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1cc(Cl)cn1', ['8', '9']], ['[8*]CO', '[5*]N1CCCC([15*])(O)CC1', ['8', '15']]] |
O=C(O)C(=O)Nc1nc(-c2ccc(Sc3ccccc3)cc2)cs1 | {
"ESOL (logS)": -7.0580256000000015,
"LogP": 3.9844000000000017,
"Molecular Weight": 356.42800000000005,
"QED": 0.6912663558249845
} | C17H12N2O3S2 | ['[1*]C(=O)C(=O)O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(=O)O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(NCCOc1cccnc1)c1ccnc2ccccc12 | {
"ESOL (logS)": -6.564939200000001,
"LogP": 2.438600000000001,
"Molecular Weight": 293.326,
"QED": 0.7338428004643036
} | C17H15N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccnc1', '[16*]c1ccnc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccnc2ccccc12', ['6', '16']]] |
O=C(CCn1cccn1)NC(Cc1ccsc1)c1cccnc1 | {
"ESOL (logS)": -8.430672000000001,
"LogP": 2.829900000000001,
"Molecular Weight": 326.425,
"QED": 0.7261240987706875
} | C17H18N4OS | ['[1*]C(=O)CC[8*]', '[9*]n1cccn1', '[5*]N[5*]', '[4*]C([8*])C[8*]', '[16*]c1ccsc1', '[16*]c1cccnc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]C([8*])C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[4*]C([8*])C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
Brc1cc2c(cc1[C@@H]1Nc3cc(I)ccc3[C@@H]3C=CC[C@@H]31)OCO2 | {
"ESOL (logS)": -6.925687400000003,
"LogP": 5.608900000000003,
"Molecular Weight": 496.1420000000002,
"QED": 0.41178039243299347
} | C19H15BrINO2 | ['[16*]c1cc2c(cc1Br)OCO2', '[13*][C@@H]1Nc2cc(I)ccc2[C@@H]2C=CC[C@H]12'] | [['[13*][C@@H]1Nc2cc(I)ccc2[C@@H]2C=CC[C@H]12', '[16*]c1cc2c(cc1Br)OCO2', ['13', '16']]] |
Cn1cc(-c2ccc3nc(NC(=O)c4cc(Cl)nc5ccccc45)cn3n2)c(-c2ccc(F)cc2)n1 | {
"ESOL (logS)": -8.754684200000003,
"LogP": 5.389800000000004,
"Molecular Weight": 497.92100000000016,
"QED": 0.3297233874160376
} | C26H17ClFN7O | ['[14*]c1nn(C)cc1[16*]', '[14*]c1cn2nc([14*])ccc2n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)nc2ccccc12', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cn2nc([14*])ccc2n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)nc2ccccc12', ['6', '16']], ['[14*]c1cn2nc([14*])ccc2n1', '[14*]c1nn(C)cc1[16*]', ['14', '16']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CCOc1ncccc1C(=O)OCc1cc(-c2cccs2)on1 | {
"ESOL (logS)": -8.105157,
"LogP": 3.5538000000000016,
"Molecular Weight": 330.365,
"QED": 0.6434512599872526
} | C16H14N2O4S | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[14*]c1cccs1', ['1... |
COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1 | {
"ESOL (logS)": -11.730334800000001,
"LogP": 3.9533200000000024,
"Molecular Weight": 569.6360000000001,
"QED": 0.317794946653688
} | C28H31N3O8S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*][C@H]([8*])C[8*]', '[9*]n1c(=O)c2c(C)c([14*])sc2n([9*])c1=O', '[8*]C(C)(C)C(=O)O', '[14*]c1ncco1', '[3*]O[3*]', '[15*]C1CCOCC1'] | [['[3*]O[3*]', '[4*][C@H]([8*])C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCOCC1', ['3', '15']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*][C@H]([8*])C[8*]', '[9*]n1c(=O)c2c(C)c([14*])sc2n([9*])c1=O', ['8', '9']], ['[8*]C(C)(C)C(=O)O', '[9*]n1c(=O)c2c(C)c([14*])sc2n([9*])c1=O', ['8', '9']], ['[4*][C@H]([8*])... |
CC(C)Oc1ccccc1[C@H]1C(C#N)=C(N)OC2=NC=NC(=O)[C@H]21 | {
"ESOL (logS)": -4.7836564,
"LogP": 1.8646800000000001,
"Molecular Weight": 324.34000000000003,
"QED": 0.9121834827489483
} | C17H16N4O3 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[15*][C@H]1C(C#N)=C(N)OC2=NC=NC(=O)[C@H]21'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[15*][C@H]1C(C#N)=C(N)OC2=NC=NC(=O)[C@H]21', '[16*]c1ccccc1[16*]', ['15', '16']]] |
Cc1ccc(-c2ncco2)cc1NC(=O)CNC(=O)C(C)(C)C | {
"ESOL (logS)": -6.092329200000001,
"LogP": 2.750820000000001,
"Molecular Weight": 315.3730000000001,
"QED": 0.9083378327962881
} | C17H21N3O3 | ['[16*]c1ccc(C)c([16*])c1', '[14*]c1ncco1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[14*]c1ncco1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
CCOc1ccccc1N1CCN(C(=O)c2cc(C)nn2C)CC1 | {
"ESOL (logS)": -5.8226398,
"LogP": 2.08962,
"Molecular Weight": 328.41600000000005,
"QED": 0.8622696506969886
} | C18H24N4O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc(C)nn1C'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)nn1C', ['6', '14']]] |
Cc1ccccc1C(=O)N(C(=S)OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -9.262073000000004,
"LogP": 4.892920000000005,
"Molecular Weight": 478.9570000000001,
"QED": 0.3854744586371163
} | C25H19ClN2O4S | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[3*]OC(=S)N([5*])[5*]', '[4*]CC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]OC(=S)N([5*])[5*]', ['1', '5']], ['[3*]OC(=S)N([5*])[5*]', '[4*]CC[8*]', ['3', '4']], ['[3*]OC(=S)N([5*])[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[4*]CC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
CN1c2ccccc2C(=O)N2CCc3c(n(Cc4ccccc4Cl)c4ccccc34)C21 | {
"ESOL (logS)": -7.233834000000003,
"LogP": 5.489900000000005,
"Molecular Weight": 427.93500000000006,
"QED": 0.42287800433231165
} | C26H22ClN3O | ['[9*]n1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)C21', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[8*]C[8*]', '[9*]n1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)C21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CCCNC(=O)N1CCCC2(CCC(=O)N(CCc3c[nH]cn3)C2)C1 | {
"ESOL (logS)": -6.4834026,
"LogP": 1.7763999999999995,
"Molecular Weight": 347.463,
"QED": 0.8517232758787494
} | C18H29N5O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', '[8*]CC[8*]', '[14*]c1c[nH]cn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[8*]CC[8*]', '[5*]N1CCCC2(CCC(=O)N([10*])C2)C1', ['8', '10']], ['[8*]CC[8*]', '[14*]c1c[nH]cn1', ['8', '14']]] |
CCCn1c(=O)n(C2OC(COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21.[Li+].[Li+] | {
"ESOL (logS)": 0.04147320000000576,
"LogP": -9.236700000000008,
"Molecular Weight": 433.16900000000004,
"QED": 0.24633443162638755
} | C13H18Li2N5O9P | ['[8*]CCC', '[9*]n1c(=O)n([9*])c2c(O)nc(N)nc21', '[13*]C1OC([13*])[C@H](O)[C@@H]1O', '[4*]C[8*]', '[3*]OP(=O)([O-])[O-]', '[Li+]', '[Li+]'] | [['[3*]OP(=O)([O-])[O-]', '[4*]C[8*]', ['3', '4']], ['[8*]CCC', '[9*]n1c(=O)n([9*])c2c(O)nc(N)nc21', ['8', '9']], ['[4*]C[8*]', '[13*]C1OC([13*])[C@H](O)[C@@H]1O', ['8', '13']], ['[9*]n1c(=O)n([9*])c2c(O)nc(N)nc21', '[13*]C1OC([13*])[C@H](O)[C@@H]1O', ['9', '13']]] |
Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2c(O)ccc(OC3CC(O)C(OC4CC(OC5CCC(OC6CC(O)C(OC7CC(OC8CCC(O)C(C)O8)C(O)C(C)O7)C(C)O6)C(C)O5)C(O)C(C)O4)C(C)O3)c2C1=O | {
"ESOL (logS)": -15.279084600000001,
"LogP": 2.8549200000000026,
"Molecular Weight": 1087.1750000000002,
"QED": 0.15154379806772034
} | C55H74O22 | ['[16*]c1ccc(O)c2c1C(=O)C1=C(C2=O)c2c(O)cc(C)cc2C[C@H]1O', '[3*]O[3*]', '[13*]C1CC(O)C([15*])C(C)O1', '[3*]O[3*]', '[13*]C1CC([15*])C(O)C(C)O1', '[3*]O[3*]', '[13*]C1CCC([15*])C(C)O1', '[3*]O[3*]', '[13*]C1CC(O)C([15*])C(C)O1', '[3*]O[3*]', '[13*]C1CC([15*])C(O)C(C)O1', '[3*]O[3*]', '[13*]C1CCC(O)C(C)O1'] | [['[3*]O[3*]', '[13*]C1CC(O)C([15*])C(C)O1', ['3', '13']], ['[3*]O[3*]', '[13*]C1CC([15*])C(O)C(C)O1', ['3', '13']], ['[3*]O[3*]', '[13*]C1CCC([15*])C(C)O1', ['3', '13']], ['[3*]O[3*]', '[13*]C1CC(O)C([15*])C(C)O1', ['3', '13']], ['[3*]O[3*]', '[13*]C1CC([15*])C(O)C(C)O1', ['3', '13']], ['[3*]O[3*]', '[13*]C1CCC(O)C(C)... |
COc1ccccc1-c1ccc(=O)n(CC(=O)NCCC(C)C)n1 | {
"ESOL (logS)": -7.977436,
"LogP": 2.0811999999999995,
"Molecular Weight": 329.4000000000001,
"QED": 0.8439329391631684
} | C18H23N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1nc([14*])ccc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1[16*]', ['14', '16']]] |
O=C(CSc1ccccc1)N(Cc1ccccc1)c1ccccn1 | {
"ESOL (logS)": -8.932025800000002,
"LogP": 4.407100000000004,
"Molecular Weight": 334.444,
"QED": 0.6262275821064239
} | C20H18N2OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
Cc1ccc(Cn2nnc3c(O)nc(C(=O)NCc4ccco4)nc32)cc1 | {
"ESOL (logS)": -6.277233600000001,
"LogP": 1.80662,
"Molecular Weight": 364.3650000000001,
"QED": 0.5540729290164287
} | C18H16N6O3 | ['[16*]c1ccc(C)cc1', '[8*]C[8*]', '[9*]n1nnc2c(O)nc([14*])nc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc2c(O)nc([14*])nc21', ['6', '14']], ['[8*]C[8*]', '[9*]n1nnc2c(O)nc([14*])nc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCOC(=O)C1C(c2cccc(OC)c2OC)N(c2ccccc2)OC12C(=O)Nc1ccc(F)cc12 | {
"ESOL (logS)": -9.554019600000004,
"LogP": 4.362700000000004,
"Molecular Weight": 492.50300000000016,
"QED": 0.5118589978455109
} | C27H25FN2O6 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[13*]C1C([15*])C2(ON1c1ccccc1)C(=O)Nc1ccc(F)cc12', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[13*]C1C([15*])C2(ON1c1ccccc1)C(=O)Nc1ccc(F)cc12', ['6', '15']], ['[13*]C1C([15*])C2(ON1c1ccccc1)C(=O)Nc1ccc(F)... |
CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1 | {
"ESOL (logS)": -19.908148000000004,
"LogP": 9.186200000000001,
"Molecular Weight": 576.9100000000004,
"QED": 0.20753990321223464
} | C38H60N2O2 | ['[8*]CC', '[5*]N1CCCCC([15*])([15*])C1', '[16*]c1cccc(O)c1', '[4*]CCCCCCCCCC[4*]', '[5*]N1CCCCC([15*])([15*])C1', '[8*]CC', '[16*]c1cccc(O)c1'] | [['[4*]CCCCCCCCCC[4*]', '[5*]N1CCCCC([15*])([15*])C1', ['4', '5']], ['[4*]CCCCCCCCCC[4*]', '[5*]N1CCCCC([15*])([15*])C1', ['4', '5']], ['[8*]CC', '[5*]N1CCCCC([15*])([15*])C1', ['8', '15']], ['[8*]CC', '[5*]N1CCCCC([15*])([15*])C1', ['8', '15']], ['[5*]N1CCCCC([15*])([15*])C1', '[16*]c1cccc(O)c1', ['15', '16']], ['[5*]... |
C=CCNc1nnc(SCc2cc(=O)n3c(C)cccc3n2)s1 | {
"ESOL (logS)": -7.556919200000001,
"LogP": 2.744620000000001,
"Molecular Weight": 345.45300000000003,
"QED": 0.5469997510417943
} | C15H15N5OS2 | ['[4*]CC=C', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cc(=O)n2c(C)cccc2n1'] | [['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)n2c(C)cccc2n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
Cc1[nH]n(-c2nc3c(C)cccc3[nH]2)c(=O)c1Cc1ccccc1 | {
"ESOL (logS)": -5.7511662,
"LogP": 3.2495400000000014,
"Molecular Weight": 318.38,
"QED": 0.6087456703321934
} | C19H18N4O | ['[9*]n1[nH]c(C)c([16*])c1=O', '[14*]c1nc2c(C)cccc2[nH]1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1[nH]c(C)c([16*])c1=O', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1[nH]c(C)c([16*])c1=O', '[14*]c1nc2c(C)cccc2[nH]1', ['9', '14']]] |
O=C(NCc1cc(Cl)cc(Cl)c1)c1csc(COCCO)n1 | {
"ESOL (logS)": -8.617694000000002,
"LogP": 2.888800000000002,
"Molecular Weight": 361.25000000000017,
"QED": 0.7442895777750418
} | C14H14Cl2N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(Cl)cc(Cl)c1', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc(Cl)cc(Cl)c1', ['8', '16']]... |
C/C=C(\NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)/C(=C/C)NC(=O)CC(O)CCCCC)C(C)C)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCO)C(=O)N[C@H](CCN)C(=O)N[C@@H](CCCCN)C(=O)... | {
"ESOL (logS)": -55.83896900000003,
"LogP": -3.9951999999999495,
"Molecular Weight": 2005.4749999999995,
"QED": 0.020384629622697492
} | C94H165N21O26 | ['[7*]=CC', '[1*]C(=O)C(=[7*])N[5*]', '[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CO... | [['[1*]C(=O)[C@H]([4*])C(C)C', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*... |
COc1ccc(N2CCN(CC(O)c3ccc(O)c(C(N)=O)c3)CC2)cc1 | {
"ESOL (logS)": -6.8427484000000005,
"LogP": 1.3552999999999997,
"Molecular Weight": 371.4370000000002,
"QED": 0.7090268560837594
} | C20H25N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]CC([8*])O', '[16*]c1ccc(O)c([16*])c1', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
Cc1nn(C(C)C)c(C)c1Nc1ncccc1C#N | {
"ESOL (logS)": -5.194420600000001,
"LogP": 3.091120000000001,
"Molecular Weight": 255.32500000000002,
"QED": 0.9147608679181837
} | C14H17N5 | ['[9*]n1nc(C)c([16*])c1C', '[8*]C(C)C', '[5*]N[5*]', '[14*]c1ncccc1C#N'] | [['[5*]N[5*]', '[14*]c1ncccc1C#N', ['5', '14']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[8*]C(C)C', '[9*]n1nc(C)c([16*])c1C', ['8', '9']]] |
CC(C)C(CNC(=O)CCn1cncn1)c1ccccc1 | {
"ESOL (logS)": -7.866795799999999,
"LogP": 2.2241999999999997,
"Molecular Weight": 286.379,
"QED": 0.8487517066427839
} | C16H22N4O | ['[4*]CC([8*])C(C)C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cncn1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]CC([8*])C(C)C', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)Nc1ccc(C)cc1NS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -6.092258800000001,
"LogP": 2.754220000000001,
"Molecular Weight": 304.371,
"QED": 0.9116744240487404
} | C15H16N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']]] |
CCOc1ccc(NC(=O)NCc2cn(C)nc2CC)cn1 | {
"ESOL (logS)": -7.0205462,
"LogP": 2.0978999999999997,
"Molecular Weight": 303.36600000000004,
"QED": 0.8560165406737238
} | C15H21N5O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nn(C)cc1[16*]', '[8*]CC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[8*]CC', '[14*]c1nn(C)cc1[16*]', ['8', '14']], [... |
O=S(=O)(NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccc(F)cc1 | {
"ESOL (logS)": -11.387526200000003,
"LogP": 3.515900000000002,
"Molecular Weight": 505.5660000000002,
"QED": 0.4796748284066497
} | C24H26F3N5O2S | ['[12*]S(=O)(=O)c1ccc(F)cc1', '[5*]N[5*]', '[4*]CCCC([4*])[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncc(F)cn1', '[16*]c1ccc(F)cc1'] | [['[4*]CCCC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncc(F)cn1', ['5', '14']], ['[4*]CCCC([4*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(=O)NCC1CCN(c2cc(C3CC3)ncn2)CC1 | {
"ESOL (logS)": -5.2461766,
"LogP": 1.7065,
"Molecular Weight": 274.36800000000005,
"QED": 0.9077528209296338
} | C15H22N4O | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[14*]c1cc([14*])ncn1', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[14*]c1cc([14*])ncn1', '[15*]C1CC1', ['14', '15']]] |
CCSc1nc(C)cc(C(=O)NCc2ccc(OC)c(OC)c2)n1 | {
"ESOL (logS)": -8.503986600000001,
"LogP": 2.844220000000001,
"Molecular Weight": 347.4400000000001,
"QED": 0.6132064279741085
} | C17H21N3O3S | ['[4*]CC', '[11*]S[11*]', '[14*]c1cc(C)nc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1cc(C)nc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cc... |
CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCCc4ccc(S(=O)(=O)O)cc4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 | {
"ESOL (logS)": -19.702105600000003,
"LogP": 4.886600000000007,
"Molecular Weight": 1623.798,
"QED": 0.031672299451830054
} | C69H70N14O21S6 | ['[7*]=C(C)OC', '[7*]=C1NC(=O)[C@H]([13*])NC(=O)c2csc(n2)-c2cc(O)c([14*])nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H]([15*])[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2', '[8*][C@@H](C)O', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@H]1C[C@](C)(O)[C@H]([15*])[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[7*]=C1NC(=O)[C@H]([13*])NC(=O)c2csc(n2)-c2cc(O)c([14*])nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H]([15*])[C@@H](OC4)... |
COc1ccc(-c2cc(C#N)nn2-c2ncccn2)cc1 | {
"ESOL (logS)": -4.7752148000000005,
"LogP": 2.20958,
"Molecular Weight": 277.28700000000003,
"QED": 0.7331861252007179
} | C15H11N5O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nc(C#N)cc1[14*]', '[14*]c1ncccn1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1nc(C#N)cc1[14*]', '[14*]c1ncccn1', ['9', '14']], ['[9*]n1nc(C#N)cc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
O=C(Nc1ccc(OC(=O)N2CCOCC2)cc1)N1CCOCC1 | {
"ESOL (logS)": -3.873703000000001,
"LogP": 1.3817000000000002,
"Molecular Weight": 335.3600000000001,
"QED": 0.8831213005438905
} | C16H21N3O5 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCOCC1', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
O=C(/C=C/C[C@H]1CC=CC(=O)O1)CCc1ccco1 | {
"ESOL (logS)": -7.267350799999999,
"LogP": 2.5993000000000004,
"Molecular Weight": 260.289,
"QED": 0.5824386150732656
} | C15H16O4 | ['[7*]=CC(=O)CC[8*]', '[7*]=CC[8*]', '[13*][C@H]1CC=CC(=O)O1', '[14*]c1ccco1'] | [['[7*]=CC(=O)CC[8*]', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[13*][C@H]1CC=CC(=O)O1', ['8', '13']], ['[7*]=CC(=O)CC[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C | {
"ESOL (logS)": -10.865390600000001,
"LogP": 3.537740000000003,
"Molecular Weight": 591.7120000000001,
"QED": 0.35948047999007926
} | C26H33N5O7S2 | ['[16*]c1c(C)noc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', '[8*][C@H](C)CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N[5*]', '[16*]c1c(C)noc1C', ['5', '16']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[... |
COCc1cc(C(=O)Nc2ccc3oc(C4CC4)nc3c2)ccc1F | {
"ESOL (logS)": -7.993284800000002,
"LogP": 4.243000000000003,
"Molecular Weight": 340.354,
"QED": 0.7542649728500481
} | C19H17FN2O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', ['8', '16']], ['[14*]c1nc2cc([16*])ccc2o1', '[15*]C1CC1', ['14', '15']]] |
c1ccc2nc(N3CC[C@H](Oc4nccnc4C4CCOCC4)C3)ccc2c1 | {
"ESOL (logS)": -6.991247000000003,
"LogP": 3.576500000000002,
"Molecular Weight": 376.46000000000026,
"QED": 0.6936672976043019
} | C22H24N4O2 | ['[14*]c1ccc2ccccc2n1', '[5*]N1CC[C@H]([15*])C1', '[3*]O[3*]', '[14*]c1nccnc1[14*]', '[15*]C1CCOCC1'] | [['[3*]O[3*]', '[14*]c1nccnc1[14*]', ['3', '14']], ['[3*]O[3*]', '[5*]N1CC[C@H]([15*])C1', ['3', '15']], ['[5*]N1CC[C@H]([15*])C1', '[14*]c1ccc2ccccc2n1', ['5', '14']], ['[14*]c1nccnc1[14*]', '[15*]C1CCOCC1', ['14', '15']]] |
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(Cl)nc3)c2)C1 | {
"ESOL (logS)": -7.924998000000002,
"LogP": 3.3316000000000017,
"Molecular Weight": 421.9500000000001,
"QED": 0.7507209760568626
} | C20H24ClN3O3S | ['[5*]N1C[C@@H](C)C[C@H](C)C1', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)nc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1C[C@@H](C)C[C@H](C)C1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)nc1', ['8', '16']]] |
O=C(Nc1nc[nH]n1)c1cc(-c2ccccc2)nn1-c1ccccc1 | {
"ESOL (logS)": -6.2192872,
"LogP": 2.909700000000001,
"Molecular Weight": 330.35100000000006,
"QED": 0.6020057222420877
} | C18H14N6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc[nH]n1', '[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
FC(F)(F)c1cc(COC2C3CCN(CC3)C2Cc2ccccc2)cc(C(F)(F)F)c1 | {
"ESOL (logS)": -9.903441200000003,
"LogP": 5.946300000000004,
"Molecular Weight": 443.4310000000001,
"QED": 0.5301195192637782
} | C23H23F6NO | ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[13*]C1C([15*])C2CCN1CC2', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1C([15*])C2CCN1CC2', ['3', '15']], ['[8*]C[8*]', '[13*]C1C([15*])C2CCN1CC2', ['8', '13']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], [... |
Cc1ncc(CN(C)C(=O)c2[nH]c3ccccc3c2Cl)s1 | {
"ESOL (logS)": -6.209670000000001,
"LogP": 3.8584200000000024,
"Molecular Weight": 319.817,
"QED": 0.7966152222839522
} | C15H14ClN3OS | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1[nH]c2ccccc2c1Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c2ccccc2c1Cl', ['6', '14']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
CC1=CC2=NCC(C(=O)c3ccc(F)cc3)CN2C=C1 | {
"ESOL (logS)": -4.569652400000001,
"LogP": 2.8123000000000014,
"Molecular Weight": 270.307,
"QED": 0.7740786866075555
} | C16H15FN2O | ['[15*]C1CN=C2C=C(C)C=CN2C1', '[6*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[6*]C([6*])=O', '[15*]C1CN=C2C=C(C)C=CN2C1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
Cc1cc(S(=O)(=O)c2ccc(F)cc2)cc2c3c(oc12)CCNC3 | {
"ESOL (logS)": -5.247505600000002,
"LogP": 3.3588200000000024,
"Molecular Weight": 345.39500000000015,
"QED": 0.7237289286688215
} | C18H16FNO3S | ['Cc1cc(S(=O)(=O)c2ccc(F)cc2)cc2c3c(oc12)CCNC3'] | [] |
O=C(Nc1cccc2ncccc12)N1CCN(c2ccccc2C(F)(F)F)CC1 | {
"ESOL (logS)": -6.441355800000002,
"LogP": 4.607700000000003,
"Molecular Weight": 400.4040000000001,
"QED": 0.6836378678120308
} | C21H19F3N4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2ncccc12', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2ncccc12', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1cc(C(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)[nH]n1 | {
"ESOL (logS)": -3.9709688000000005,
"LogP": 0.32792000000000027,
"Molecular Weight": 349.4160000000001,
"QED": 0.8290012720054025
} | C15H19N5O3S | ['[14*]c1cc(C)n[nH]1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)n[nH]1', ['6', '14']]] |
O=C(OCCCc1nc2ccccc2s1)c1ccc2nncn2c1 | {
"ESOL (logS)": -7.147048400000001,
"LogP": 3.1286000000000014,
"Molecular Weight": 338.39200000000005,
"QED": 0.4129500844588655
} | C17H14N4O2S | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCC[8*]', '[14*]c1nc2ccccc2s1', '[16*]c1ccc2nncn2c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc2nncn2c1', ['6', '16']], ['[4*]CCC[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
CN(C)c1ncc(C(=O)Nc2cccnc2)c(N)n1 | {
"ESOL (logS)": -3.6197899999999996,
"LogP": 0.7720999999999998,
"Molecular Weight": 258.28499999999997,
"QED": 0.843689406665365
} | C12H14N6O | ['[5*]N(C)C', '[14*]c1ncc([16*])c(N)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[14*]c1ncc([16*])c(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']]] |
COC(CNC(=O)N1CCC(C)(CO)CC1)c1ccccc1Cl | {
"ESOL (logS)": -7.107121200000001,
"LogP": 2.831500000000001,
"Molecular Weight": 340.851,
"QED": 0.8660442878286421
} | C17H25ClN2O3 | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])(C)CC1', '[8*]CO', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])(C)CC1', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CO', '[5*]N1CCC([15*])(C)CC1', ['8', '15']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
COC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1 | {
"ESOL (logS)": -12.912924600000002,
"LogP": 2.9433000000000016,
"Molecular Weight": 515.5880000000003,
"QED": 0.23150634484950108
} | C25H29N3O7S | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(O)cc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(O)cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '1... |
COC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCc4nc(C)c(C)nc4C)c4ccccn4)ccc3n2C)cc1 | {
"ESOL (logS)": -14.102207600000005,
"LogP": 4.547660000000004,
"Molecular Weight": 663.7390000000004,
"QED": 0.11501552364864692
} | C35H37N9O5 | ['[3*]OC', '[1*]C(=O)/N=C(/N)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2cc([16*])ccc2n1C', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc(C)c(C)nc1C', '[14*]c1ccccn1'] | [['[1*]C(=O)/N=C(/N)c1ccc([16*])cc1', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccc... |
N#Cc1ccc(N(Cc2ccc(O)c(I)c2)n2cnnc2)cc1 | {
"ESOL (logS)": -6.770526400000001,
"LogP": 2.9298800000000016,
"Molecular Weight": 417.21000000000004,
"QED": 0.6610652262237473
} | C16H12IN5O | ['[8*]CN(c1ccc(C#N)cc1)n1cnnc1', '[16*]c1ccc(O)c(I)c1'] | [['[8*]CN(c1ccc(C#N)cc1)n1cnnc1', '[16*]c1ccc(O)c(I)c1', ['8', '16']]] |
CC[C@H](c1ccc(O)cc1)[C@@H](CCCCN1CC1)c1ccc(O)cc1 | {
"ESOL (logS)": -11.337262800000003,
"LogP": 4.861100000000005,
"Molecular Weight": 339.479,
"QED": 0.5062918798758502
} | C22H29NO2 | ['[4*]CCCC[C@@H]([8*])[C@@H]([8*])CC', '[16*]c1ccc(O)cc1', '[5*]N1CC1', '[16*]c1ccc(O)cc1'] | [['[4*]CCCC[C@@H]([8*])[C@@H]([8*])CC', '[5*]N1CC1', ['4', '5']], ['[4*]CCCC[C@@H]([8*])[C@@H]([8*])CC', '[16*]c1ccc(O)cc1', ['8', '16']], ['[4*]CCCC[C@@H]([8*])[C@@H]([8*])CC', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CC1(C)C2CCC1(C)C(NC(=O)c1ccc(-n3cncn3)nc1)C2 | {
"ESOL (logS)": -5.323926200000001,
"LogP": 2.6069000000000004,
"Molecular Weight": 325.41600000000005,
"QED": 0.9412748034303091
} | C18H23N5O | ['[15*]C1CC2CCC1(C)C2(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC2CCC1(C)C2(C)C', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[9*]n1cncn1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
CN1C2CCC1CC(NC(=O)c1cc(Br)cc3c1OC(C)(C)C3)C2 | {
"ESOL (logS)": -5.710703000000002,
"LogP": 3.5176000000000025,
"Molecular Weight": 393.3250000000002,
"QED": 0.8362681482420244
} | C19H25BrN2O2 | ['[15*]C1CC2CCC(C1)N2C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Br)cc2c1OC(C)(C)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC2CCC(C1)N2C', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(Br)cc2c1OC(C)(C)C2', ['6', '16']]] |
CC(C)c1noc(CC[NH2+][C@H](C)C2(C)CC2)n1 | {
"ESOL (logS)": -6.4309259999999995,
"LogP": 1.4875,
"Molecular Weight": 238.35499999999996,
"QED": 0.8165836151144938
} | C13H24N3O+ | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[4*]CC[8*]', '[5*][NH2+][5*]', '[4*][C@@H]([8*])C', '[15*]C1(C)CC1'] | [['[4*]CC[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*][C@@H]([8*])C', '[15*]C1(C)CC1', ['8', '15']]] |
CC(C)(C)CC(=O)Nc1nn2c(C(C)(C)C)ccnc2c1-c1ccc(OC(F)(F)F)cc1 | {
"ESOL (logS)": -8.943904800000004,
"LogP": 5.967100000000005,
"Molecular Weight": 448.4890000000001,
"QED": 0.5341707399030272
} | C23H27F3N4O2 | ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', '[14*]c1nn2c([14*])ccnc2c1[16*]', '[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nn2c([14*])ccnc2c1[16*]', ['5', '14']], ['[8*]C(C)(C)C', '[14*]c1nn2c([14*])ccnc2c1[16*]', ['8', '14']], ['[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
Cc1nc(C)c(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)s1 | {
"ESOL (logS)": -6.521074200000001,
"LogP": 3.2178400000000016,
"Molecular Weight": 326.425,
"QED": 0.7395288807485924
} | C17H18N4OS | ['[14*]c1sc(C)nc1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']], ['[4*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
CCN(C)C(=O)c1cccc(C(=O)N2CCOCC2CC(C)C)c1 | {
"ESOL (logS)": -7.082480800000001,
"LogP": 2.6656000000000013,
"Molecular Weight": 332.444,
"QED": 0.8328104909369418
} | C19H28N2O3 | ['[4*]CC', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', '[8*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC(C)C', '[5*]N1CCOCC1[13*]', ['8', '13']]] |
C[C@@H](O)CC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1 | {
"ESOL (logS)": -7.751674599999999,
"LogP": 1.2619799999999988,
"Molecular Weight": 429.45600000000013,
"QED": 0.5607271505241723
} | C20H24FN7O3 | ['[1*]C(=O)C[C@@H](C)O', '[5*]N1CCC([15*])([15*])CC1', '[8*]CC#N', '[9*]n1cc([16*])c([14*])n1', '[6*]C(N)=O', '[5*]N[5*]', '[16*]c1ccnc(F)c1'] | [['[1*]C(=O)C[C@@H](C)O', '[5*]N1CCC([15*])([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccnc(F)c1', ['5', '16']], ['[6*]C(N)=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]CC#N', '[5*]N1CCC([15*])([15*])CC1', ['8', '15']], ['[9*]n1cc([16*])c([14*])n1', '... |
CCOc1cccc(OC)c1-c1cc(N)c(=O)n(CC)n1 | {
"ESOL (logS)": -6.081288000000001,
"LogP": 1.9196999999999995,
"Molecular Weight": 289.33500000000004,
"QED": 0.9093153347744596
} | C15H19N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[9*]n1nc([14*])cc(N)c1=O', '[8*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[8*]CC', '[9*]n1nc([14*])cc(N)c1=O', ['8', '9']], ['[9*]n1nc([14*])cc(N)c1=O', '[16*]c1cccc([16*])c1[16*]', ['14', '16']]] |
NC(=O)N1CCC([NH+]2CCCN(S(=O)(=O)c3ccccc3)CC2)CC1 | {
"ESOL (logS)": -3.699139000000003,
"LogP": -0.4909999999999972,
"Molecular Weight": 367.4950000000002,
"QED": 0.7555976377783687
} | C17H27N4O3S+ | ['[1*]C(N)=O', '[5*]N1CCC([15*])CC1', '[5*]N1CCC[NH+]([5*])CC1', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C(N)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N1CCC[NH+]([5*])CC1', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N1CCC[NH+]([5*])CC1', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
Cc1cc(-c2nnc(NC(=O)Cc3ccc(C)c(C)c3)o2)n(C)n1 | {
"ESOL (logS)": -5.9785392,
"LogP": 2.5765600000000006,
"Molecular Weight": 325.372,
"QED": 0.7965520404978573
} | C17H19N5O2 | ['[14*]c1cc(C)nn1C', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)c(C)c1', ['8', '16']], ['[14*]c1cc(C)nn1C', '[14*]c1nnc([14*])o1', ['14', '14']]] |
Cc1noc(C)c1CN1C[C@@H]2COC[C@H](C(=O)N3CCCO3)[C@@H]2C1 | {
"ESOL (logS)": -4.467841000000001,
"LogP": 1.1497399999999998,
"Molecular Weight": 335.40400000000017,
"QED": 0.825377931647842
} | C17H25N3O4 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N1C[C@@H]2COC[C@H]([15*])[C@@H]2C1', '[6*]C(=O)N1CCCO1'] | [['[4*]C[8*]', '[5*]N1C[C@@H]2COC[C@H]([15*])[C@@H]2C1', ['4', '5']], ['[6*]C(=O)N1CCCO1', '[5*]N1C[C@@H]2COC[C@H]([15*])[C@@H]2C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCOc1ccccc1OCCn1ncc2ccc(OC)c(OC)c2c1=O | {
"ESOL (logS)": -9.416093,
"LogP": 2.891400000000001,
"Molecular Weight": 370.40500000000014,
"QED": 0.6071454564078225
} | C20H22N2O5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1ncc2ccc([16*])c([16*])c2c1=O', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[9*]n1ncc2ccc([16*])c([16*])c2c1=O', ['3', '16']], ['[3*]OC', '[9*]n1ncc2ccc([16*])c([16*])c2c1=O', ['3', '16']], ['[4*]CC[8*]', ... |
CCOc1ncccc1C(=O)NCc1cccc(S(=O)(=O)NC)c1 | {
"ESOL (logS)": -7.5549464,
"LogP": 1.3183999999999998,
"Molecular Weight": 349.41200000000003,
"QED": 0.7855918462461499
} | C16H19N3O4S | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1cccc(... |
COc1ccc(OCCN2CCn3c2nc2ccccc2c3=O)cc1 | {
"ESOL (logS)": -6.687332800000001,
"LogP": 2.3041,
"Molecular Weight": 337.3790000000001,
"QED": 0.7149941033026382
} | C19H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCn2c1nc1ccccc1c2=O'] | [['[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']], ['[4*]CC[4*]', '[5*]N1CCn2c1nc1ccccc1c2=O', ['4', '5']]] |
Cn1ccc(C[N+](C)(CCCl)CCCl)c1[N+](=O)[O-].[Cl-] | {
"ESOL (logS)": -6.469731600000001,
"LogP": -0.6384999999999987,
"Molecular Weight": 330.64300000000003,
"QED": 0.2889904879790097
} | C11H18Cl3N3O2 | ['[16*]c1ccn(C)c1[N+](=O)[O-]', '[4*]C[8*]', '[5*][N+]([5*])([5*])C', '[4*]CCCl', '[4*]CCCl', '[Cl-]'] | [['[4*]C[8*]', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]CCCl', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]CCCl', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccn(C)c1[N+](=O)[O-]', ['8', '16']]] |
Cc1nnc(CN(C)C(=O)C2COc3ccc(F)cc3C2)n1C | {
"ESOL (logS)": -4.631344,
"LogP": 1.4723199999999996,
"Molecular Weight": 318.3520000000001,
"QED": 0.8597815008786712
} | C16H19FN4O2 | ['[14*]c1nnc(C)n1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1COc2ccc(F)cc2C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nnc(C)n1C', ['8', '14']]] |
N#Cc1ccccc1N1CCCN(S(=O)(=O)c2cccs2)CC1 | {
"ESOL (logS)": -5.4723744,
"LogP": 2.5207800000000002,
"Molecular Weight": 347.46500000000003,
"QED": 0.8557196978026715
} | C16H17N3O2S2 | ['[16*]c1ccccc1C#N', '[5*]N1CCCN([5*])CC1', '[12*]S(=O)(=O)c1cccs1'] | [['[5*]N1CCCN([5*])CC1', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N1CCCN([5*])CC1', '[16*]c1ccccc1C#N', ['5', '16']]] |
COc1ccccc1N1C(N)=NC(N)=NC12CCCCC2 | {
"ESOL (logS)": -3.7108254,
"LogP": 1.8049999999999997,
"Molecular Weight": 287.3670000000001,
"QED": 0.8677086728555977
} | C15H21N5O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1C(N)=NC(N)=NC12CCCCC2'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1C(N)=NC(N)=NC12CCCCC2', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CC1(C)CCC2(C=O)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1 | {
"ESOL (logS)": -7.494559000000008,
"LogP": 6.815000000000008,
"Molecular Weight": 454.6950000000004,
"QED": 0.40869608286870956
} | C30H46O3 | ['CC1(C)CCC2(C=O)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1'] | [] |
COC(=O)/C=C/c1ccc2c(c1)/C(=N/O)C(=O)N2Cc1ccc(Br)cc1 | {
"ESOL (logS)": -7.095558600000001,
"LogP": 3.360400000000001,
"Molecular Weight": 415.24300000000005,
"QED": 0.3596191179918234
} | C19H15BrN2O4 | ['[3*]OC', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)/C(=N/O)C(=O)N2C[8*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C=[7*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2c(c1)/C(=N/O)C(=O)N2C[8*]', ['7', '7']], ['[7*]=Cc1ccc2c(c1)/C(=N/O)C(=O)N2C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccccc2)C1 | {
"ESOL (logS)": -5.5879704000000014,
"LogP": 0.08872000000000124,
"Molecular Weight": 406.4640000000001,
"QED": 0.6473271810916635
} | C18H22N4O5S | ['[12*]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O', '[5*]N1CCC[C@@H]([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC[C@@H]([15*])C1', '[12*]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(c1ccc(F)cc1)n1ccc2ccccc21 | {
"ESOL (logS)": -4.1167508,
"LogP": 3.4689000000000014,
"Molecular Weight": 239.249,
"QED": 0.6369555239988641
} | C15H10FNO | ['[6*]C(=O)n1ccc2ccccc21', '[16*]c1ccc(F)cc1'] | [['[6*]C(=O)n1ccc2ccccc21', '[16*]c1ccc(F)cc1', ['6', '16']]] |
CCNC(=O)COc1ccc(NC(=O)c2cccc(C)c2O)cc1 | {
"ESOL (logS)": -7.408608200000001,
"LogP": 2.4678200000000006,
"Molecular Weight": 328.36800000000005,
"QED": 0.7599875602557714
} | C18H20N2O4 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1O'] | [['[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*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1O', ['6',... |
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