smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -7.380503800000001,
"LogP": 2.33992,
"Molecular Weight": 445.5410000000001,
"QED": 0.6568495135019035
} | C22H27N3O5S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]',... |
CC1CCCC(C)N1C(=O)C1CCCN(C(=O)NC2CC2)C1 | {
"ESOL (logS)": -4.5148526,
"LogP": 2.3598999999999997,
"Molecular Weight": 307.4380000000001,
"QED": 0.8512416187033575
} | C17H29N3O2 | ['[5*]N1C(C)CCCC1C', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1C(C)CCCC1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CNC(=O)c1cccc(CNc2cc(C)c(Cl)cc2OC)c1 | {
"ESOL (logS)": -7.472678400000001,
"LogP": 3.628720000000002,
"Molecular Weight": 318.80400000000003,
"QED": 0.8848077977892906
} | C17H19ClN2O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cc(C)c(Cl)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]OC', '[16*]c1cc(C)c(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)c(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCc1cc(NC(=O)NC(CC)c2ccncc2)nc(C)n1 | {
"ESOL (logS)": -6.899732200000001,
"LogP": 3.015220000000001,
"Molecular Weight": 299.37800000000004,
"QED": 0.8890624366748527
} | C16H21N5O | ['[8*]CC', '[14*]c1cc([14*])nc(C)n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])CC', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[8*]CC', '[14*]c1cc([14*])nc(C)n1', ['8', '14']], ['[4*]C([8*])CC', '[16*]c1ccncc1', ['8', '16']]] |
CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](... | {
"ESOL (logS)": -63.85268450000004,
"LogP": -6.029229999999909,
"Molecular Weight": 2568.886999999996,
"QED": 0.009583737548299212
} | C124H166N32O29 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', ... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], [... |
O=C(CCCc1ccccn1)N(Cc1ccccn1)C1CCCC1 | {
"ESOL (logS)": -9.202869000000002,
"LogP": 3.7707000000000033,
"Molecular Weight": 323.44000000000017,
"QED": 0.7789646614790638
} | C20H25N3O | ['[1*]C(=O)CCC[8*]', '[14*]c1ccccn1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[15*]C1CCCC1'] | [['[1*]C(=O)CCC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)CCC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CS(=O)(=O)c1cc(F)cc(CNC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1 | {
"ESOL (logS)": -8.837611600000002,
"LogP": 3.2315000000000014,
"Molecular Weight": 502.54300000000035,
"QED": 0.5302904255436878
} | C24H24F2N4O4S | ['[16*]c1cc(F)cc(S(C)(=O)=O)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[14*]c1cnc(N)c([14*])n1', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc(F)cc(S(C)(=O)=O)c1', ['8', '16']], ['[14*]c1cnc(N)c([14*])n1', '[15*]C1CCOCC1', ['14', '15']], ['[14*]c1cnc(N)c([14*])n1', '[16*]c1ccc([16*])c(F)c1', [... |
C[C@H]1/C=C\C=CCC/C=C\C=C/C=C\C=C[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@@H](C)[C@H]1O)C[C@@H](O)[C@H]2C(=O)O | {
"ESOL (logS)": -6.477354400000005,
"LogP": 0.9357000000000051,
"Molecular Weight": 926.1070000000003,
"QED": 0.17529207534705477
} | C47H75NO17 | ['[15*][C@@H]1[C@H](O)C[C@@]2(O)C[C@@H](O)[C@@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@@H](C)[C@@H](O)[C@@H](C)/C=C\\C=CCC/C=C\\C=C/C=C\\C=C[C@@H]([15*])C[C@@H]1O2', '[3*]O[3*]', '[13*][C@H]1O[C@@H](C)[C@@H](O)[C@@H](N)[C@@H]1O', '[6*]C(=O)O'] | [['[3*]O[3*]', '[13*][C@H]1O[C@@H](C)[C@@H](O)[C@@H](N)[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@@H]1[C@H](O)C[C@@]2(O)C[C@@H](O)[C@@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@@H](C)[C@@H](O)[C@@H](C)/C=C\\C=CCC/C=C\\C=C/C=C\\C=C[C@@H]([15*])C[C@@H]1O2', ['3', '15']], ['[6*]C(=O)O', '[15*][C@@H]1[C@H]... |
CN(CC(=O)Nc1cccc(Cl)c1)C(=O)Nc1cnn(C)c1 | {
"ESOL (logS)": -5.7697785999999995,
"LogP": 2.1758999999999995,
"Molecular Weight": 321.76800000000003,
"QED": 0.9054794868385385
} | C14H16ClN5O2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cnn(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']]] |
COc1c(CNC(c2ccccc2)c2cccs2)c(C)nn1C | {
"ESOL (logS)": -8.2312352,
"LogP": 3.6778200000000023,
"Molecular Weight": 327.4530000000001,
"QED": 0.75053137489867
} | C18H21N3OS | ['[3*]OC', '[14*]c1c([16*])c(C)nn1C', '[4*]C[8*]', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1cccs1'] | [['[3*]OC', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[14*]c1c([16*])c(C)nn1C', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCn1cc2c3c(cccc31)CN(C(=O)c1ccccc1OC)CC2 | {
"ESOL (logS)": -6.372426800000002,
"LogP": 3.8683000000000023,
"Molecular Weight": 334.41900000000015,
"QED": 0.7286255937733775
} | C21H22N2O2 | ['[8*]CC', '[5*]N1CCc2cn([9*])c3cccc(c23)C1', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCc2cn([9*])c3cccc(c23)C1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]CC', '[5*]N1CCc2cn([9*])c3cccc(c23)C1', ['8', '9']]] |
Cc1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)sc(C(F)=C(F)F)c1Br | {
"ESOL (logS)": -11.959173,
"LogP": 5.786920000000003,
"Molecular Weight": 486.357,
"QED": 0.35375168900531107
} | C20H19BrF3N3OS | ['[14*]c1sc(C(F)=C(F)F)c(Br)c1C', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1cc(=O)c2ccccc2[nH]1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(=O)c2ccccc2[nH]1', ['5', '14']], ['[4*]C[8*]', '[14*]c1sc(C(F)=C(F)F)c(Br)c1C', ['8', '14']]] |
CC(NC1=NS(=O)(=O)c2cccnc2N1)C(C)(C)C | {
"ESOL (logS)": -2.8615677999999996,
"LogP": 1.576,
"Molecular Weight": 282.369,
"QED": 0.8166967689791405
} | C12H18N4O2S | ['[4*]C(C)C(C)(C)C', '[5*]NC1=NS(=O)(=O)c2cccnc2N1'] | [['[4*]C(C)C(C)(C)C', '[5*]NC1=NS(=O)(=O)c2cccnc2N1', ['4', '5']]] |
CC(=O)c1cnc2c(-c3cccc(Cl)c3)cnn2c1C | {
"ESOL (logS)": -5.070804400000002,
"LogP": 3.5607200000000025,
"Molecular Weight": 285.73400000000004,
"QED": 0.6764498875001071
} | C15H12ClN3O | ['[6*]C(C)=O', '[16*]c1cnc2c([16*])cnn2c1C', '[16*]c1cccc(Cl)c1'] | [['[6*]C(C)=O', '[16*]c1cnc2c([16*])cnn2c1C', ['6', '16']], ['[16*]c1cnc2c([16*])cnn2c1C', '[16*]c1cccc(Cl)c1', ['16', '16']]] |
CCC(C)C(=O)NC(C)c1ccc(-c2csc(C)n2)cc1 | {
"ESOL (logS)": -7.886493200000002,
"LogP": 4.341820000000003,
"Molecular Weight": 302.443,
"QED": 0.8922771124499373
} | C17H22N2OS | ['[1*]C(=O)C(C)CC', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc([16*])cc1', '[14*]c1csc(C)n1'] | [['[1*]C(=O)C(C)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
N#Cc1cnc(NC(=O)Nc2ccc3c(c2)OCO3)s1 | {
"ESOL (logS)": -4.0834980000000005,
"LogP": 2.38748,
"Molecular Weight": 288.288,
"QED": 0.884032649175533
} | C12H8N4O3S | ['[14*]c1ncc(C#N)s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C#N)s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']]] |
CC(C)(C)c1ncsc1C(=O)Nc1ccc(CC(N)=O)cc1 | {
"ESOL (logS)": -6.0860078,
"LogP": 2.7207,
"Molecular Weight": 317.41400000000004,
"QED": 0.9089093934229625
} | C16H19N3O2S | ['[8*]C(C)(C)C', '[14*]c1ncsc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[8*]C(C)(C)C', '[14*]c1ncsc1[14*]', ['8', '14']], ['[8*]CC(N)=O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(NC(=O)c1ccn(C)c(=O)c1)c1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -5.2835354,
"LogP": 1.2798,
"Molecular Weight": 334.39700000000005,
"QED": 0.9125669149661927
} | C16H18N2O4S | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']]] |
Cc1nn(C)c(C)c1CCNC(=O)NCc1cnn(C)c1 | {
"ESOL (logS)": -5.3900744,
"LogP": 0.81234,
"Molecular Weight": 290.37100000000004,
"QED": 0.8553656413900714
} | C14H22N6O | ['[16*]c1c(C)nn(C)c1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CCOC(=O)CCn1c2c(c3ccccc31)CC(N(C)C)CC2.Cl | {
"ESOL (logS)": -7.615694000000002,
"LogP": 3.4352000000000023,
"Molecular Weight": 350.89000000000016,
"QED": 0.7746585564996253
} | C19H27ClN2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[9*]n1c2c(c3ccccc31)CC([15*])CC2', '[5*]N(C)C', 'Cl'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N(C)C', '[9*]n1c2c(c3ccccc31)CC([15*])CC2', ['5', '15']], ['[1*]C(=O)CC[8*]', '[9*]n1c2c(c3ccccc31)CC([15*])CC2', ['8', '9']]] |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(F)F | {
"ESOL (logS)": -20.099763199999998,
"LogP": 10.419199999999991,
"Molecular Weight": 418.6560000000002,
"QED": 0.1831447644287832
} | C28H44F2 | ['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=CCCC=[7*]', '[7*]=CCCC(=[7*])C', '[7*]=C(C)CCC=C(F)F'] | [['[7*]=C(C)C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC=[7*]', ['7', '7']], ['[7*]=CCCC=[7*]', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=C(C)CCC=C(F)F', ['7', '7']]] |
Cc1ccc(NC(=O)c2nnn(-c3ccc(C)cc3)c2C)cc1 | {
"ESOL (logS)": -5.799749600000001,
"LogP": 3.444860000000002,
"Molecular Weight": 306.3690000000001,
"QED": 0.8060239321442546
} | C18H18N4O | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[9*]n1nnc([14*])c1C', '[16*]c1ccc(C)cc1', ['9', '16']]] |
COC(=O)c1ccc(OCc2ccccc2F)nc1 | {
"ESOL (logS)": -5.7851314,
"LogP": 2.5863000000000005,
"Molecular Weight": 261.25199999999995,
"QED": 0.7935992314465983
} | C14H12FNO3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | {
"ESOL (logS)": -12.8237113,
"LogP": -1.3583299999999987,
"Molecular Weight": 622.8159999999999,
"QED": 0.05932352755820271
} | C29H54N10O5 | ['[8*]CCCC', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]CCCCN', '[8*]CCCCN'] | [['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[8*]CCCC', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[4*]CCC[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]2CCCN2C(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]CCCCN', '[13*][C@@H]1NC(=O)[C@... |
CSCCC(N)CSSCC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1 | {
"ESOL (logS)": -19.079853400000005,
"LogP": 5.778000000000006,
"Molecular Weight": 582.8570000000003,
"QED": 0.11867422253154145
} | C31H38N2O3S3 | ['[11*]SC', '[4*]CCC(N)C[4*]', '[11*]SS[11*]', '[1*]C(=O)C(C[4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C[4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC(N)C[4*]', '[11*]SC', ['4', '11']], ['[4*]CCC(N)C[4*]', '[11*]SS[11*]', ['4', '11']], ['[1*]C(=O)C(C[4*])C[8*]', ... |
Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)CN5CCN(C)CC5)c4)c3)[nH]c12 | {
"ESOL (logS)": -8.635759200000004,
"LogP": 4.391220000000003,
"Molecular Weight": 439.56300000000033,
"QED": 0.4840978194441911
} | C27H29N5O | ['[14*]c1nc2cccc(C)c2[nH]1', '[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1nc2cccc(C)c2[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
COc1ccc(S(=O)(=O)NCCCN2CCN(c3cccc(OC)c3)CC2)cc1 | {
"ESOL (logS)": -10.021663400000001,
"LogP": 2.194399999999999,
"Molecular Weight": 419.54700000000014,
"QED": 0.6285874075875947
} | C21H29N3O4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']... |
CCO/C=C1/C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 | {
"ESOL (logS)": -6.792151800000002,
"LogP": 4.269800000000003,
"Molecular Weight": 361.3190000000001,
"QED": 0.465979774889432
} | C19H14F3NO3 | ['[4*]CC', '[3*]O/C=C1/C(=O)N([10*])C(=O)c2ccccc21', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[3*]O/C=C1/C(=O)N([10*])C(=O)c2ccccc21', '[4*]CC', ['3', '4']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[3*]O/C=C1/C(=O)N([10*])C(=O)c2ccccc21', '[16*]c1cccc([16*])c1', ['10', '16']]] |
CCCCc1nc2c([N+](=O)[O-])cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | {
"ESOL (logS)": -11.618129200000006,
"LogP": 5.700600000000006,
"Molecular Weight": 429.47600000000017,
"QED": 0.28607319118065955
} | C25H23N3O4 | ['[8*]CCCC', '[9*]n1c([14*])nc2c([N+](=O)[O-])cccc21', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2c([N+](=O)[O-])cccc21', ['8', '9']], ['[8*]CCCC', '[9*]n1c([14*])nc2c([N+](=O)[O-])cccc21', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O | {
"ESOL (logS)": -31.9096926,
"LogP": -4.330300000000002,
"Molecular Weight": 1632.8680000000004,
"QED": 0.01672090823692829
} | C77H105N19O19S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc2ccccc2c1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCN', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1CSCC[C@H]([15*])C(=O)N... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC[... |
CO[C@@H]1CCC[C@H]1OC(=O)c1ccc(CCNC(N)=O)cc1 | {
"ESOL (logS)": -6.805115399999999,
"LogP": 1.6216999999999997,
"Molecular Weight": 306.362,
"QED": 0.7814007063240184
} | C16H22N2O4 | ['[3*]OC', '[15*][C@@H]1CCC[C@H]1[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*][C@@H]1CCC[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1CCC[C@H]1[15*]', ['3', '15']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1c... |
Cc1ccc(S(=O)(=O)NCC(O)c2cn(C)c3ccccc23)cc1 | {
"ESOL (logS)": -6.853633800000001,
"LogP": 2.4986200000000007,
"Molecular Weight": 344.43600000000004,
"QED": 0.7469349535627624
} | C18H20N2O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1cn(C)c2ccccc12'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[4*]CC([8*])O', '[16*]c1cn(C)c2ccccc12', ['8', '16']]] |
CC(=O)N1CCN(C(=O)CN2CCN(c3cccc(Cl)c3)C2=O)CC1 | {
"ESOL (logS)": -4.9257656,
"LogP": 1.2727000000000002,
"Molecular Weight": 364.83300000000014,
"QED": 0.8110549259765765
} | C17H21ClN4O3 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[10*]N1CCN([10*])C1=O', '[16*]c1cccc(Cl)c1', ['10', '16']]] |
COc1ccc2[nH]c(C(=O)OC(C)C)c(/C=C/C(=O)c3ccncc3)c2c1 | {
"ESOL (logS)": -8.683950200000002,
"LogP": 4.032800000000003,
"Molecular Weight": 364.40100000000007,
"QED": 0.40561326251297625
} | C21H20N2O4 | ['[3*]OC', '[7*]=Cc1c([14*])[nH]c2ccc([16*])cc12', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C', '[6*]C(=O)C=[7*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]OC', '[7*]=Cc1c([14*])[nH]c2ccc([16*])cc12', ['3', '16']], ['[1*]C([6*])=O', '[7*]=Cc1c([14*])[nH]c2ccc([16*])cc12', ['6', '14']], ['[6*]C(=O)C=[7*]', '[16*]c1ccncc1', ['6', '16']], ['[7*]=Cc1c([14*])[nH]c2ccc([16*])cc12', '[6*]C... |
Cc1ccc(NCc2ccc(S(C)=O)cc2)cc1N1CCOC1=O | {
"ESOL (logS)": -7.425208800000003,
"LogP": 3.301120000000002,
"Molecular Weight": 344.4360000000002,
"QED": 0.9040407786114791
} | C18H20N2O3S | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(S(C)=O)cc1', '[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*]', '[16*]c1ccc(S(C)=O)cc1', ['8', '16']], ['[10*]N1CCOC1=O', '[16*]c1ccc(C)c([16*])c1', ['10', '16']]] |
O=C(CSc1nncn1-c1cccnc1)Nc1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -7.3452944,
"LogP": 2.3013000000000003,
"Molecular Weight": 356.36700000000013,
"QED": 0.4090725933208426
} | C15H12N6O3S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[16*]c1cccnc1', '[5*]N[5*]', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[N+](=O)[O-]', ['5', '16']], ['[9*]n1cnnc1[14*]', '[16*]c1cccnc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
Cn1cc(-c2nnc(-c3ccco3)o2)c2ccccc21 | {
"ESOL (logS)": -4.832315400000001,
"LogP": 3.4883000000000015,
"Molecular Weight": 265.27200000000005,
"QED": 0.556383109993938
} | C15H11N3O2 | ['[16*]c1cn(C)c2ccccc12', '[14*]c1nnc([14*])o1', '[14*]c1ccco1'] | [['[14*]c1nnc([14*])o1', '[14*]c1ccco1', ['14', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cn(C)c2ccccc12', ['14', '16']]] |
Cc1ccccc1-c1noc([C@@H](C)NC(=O)c2ccco2)n1 | {
"ESOL (logS)": -6.218629400000001,
"LogP": 3.1290200000000006,
"Molecular Weight": 297.314,
"QED": 0.7997599886630599
} | C16H15N3O3 | ['[16*]c1ccccc1C', '[14*]c1noc([14*])n1', '[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*][C@@H]([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1C', ['14', '16']]] |
CS(=O)(=O)N1CCCn2nc(CNc3ncccn3)cc2C1 | {
"ESOL (logS)": -4.5546578,
"LogP": 0.4504999999999993,
"Molecular Weight": 322.3940000000001,
"QED": 0.8783714764322132
} | C13H18N6O2S | ['[12*]S(C)(=O)=O', '[5*]N1CCCn2nc([14*])cc2C1', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCn2nc([14*])cc2C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCCn2nc([14*])cc2C1', ['8', '14']]] |
CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"ESOL (logS)": -5.139566800000001,
"LogP": 1.8422,
"Molecular Weight": 373.3840000000002,
"QED": 0.8877861286454583
} | C19H20FN3O4 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[6*]C(=O)O', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[15*]C1CC1', ['9', '15']]] |
COc1c(C)cnc(CNC(=O)N(C)Cc2c(C)noc2C)c1C | {
"ESOL (logS)": -6.876597200000001,
"LogP": 2.653480000000001,
"Molecular Weight": 332.40400000000005,
"QED": 0.9102296156449494
} | C17H24N4O3 | ['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1ncc(C)c([16*])c1C', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncc(C)c([16*])c1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['... |
NC1CCc2c(c3ccccc3n2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 | {
"ESOL (logS)": -5.774644600000002,
"LogP": 3.7131000000000025,
"Molecular Weight": 394.41800000000006,
"QED": 0.7206525143609329
} | C19H17F3N2O2S | ['[16*]c1cccc(S(=O)(=O)n2c3c(c4ccccc42)CC(N)CC3)c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cccc(S(=O)(=O)n2c3c(c4ccccc42)CC(N)CC3)c1', ['8', '16']]] |
COc1ccccc1N1CCN(CCCN[C@H]2CCCc3c(OC)cccc32)CC1 | {
"ESOL (logS)": -10.349711800000003,
"LogP": 3.8831000000000033,
"Molecular Weight": 409.57400000000024,
"QED": 0.6698547277690056
} | C25H35N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N[C@H]1CCCc2c([16*])cccc21', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[5*]N[C@H]1CCCc2c([16*])cccc21', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[C@H]1CCCc2c([16*])cccc21', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
Cc1ccc(S(=O)(=O)Nc2cccc(F)c2C(=O)O)cc1 | {
"ESOL (logS)": -6.046637200000001,
"LogP": 2.633120000000001,
"Molecular Weight": 309.31800000000004,
"QED": 0.9091229356471587
} | C14H12FNO4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1cccc(F)c1[16*]', '[6*]C(=O)O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(F)c1[16*]', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cccc(F)c1[16*]', ['6', '16']]] |
Cc1ccc(C(C)NC(=O)Nc2ccc3c(c2)OCCO3)cc1 | {
"ESOL (logS)": -5.965507400000001,
"LogP": 3.6489200000000013,
"Molecular Weight": 312.3690000000001,
"QED": 0.9092439671625947
} | C18H20N2O3 | ['[16*]c1ccc(C)cc1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCC[C@@H](O)C2)c1-c1nc2ccccc2s1 | {
"ESOL (logS)": -6.361804000000001,
"LogP": 2.5986000000000002,
"Molecular Weight": 427.53000000000014,
"QED": 0.5879722726111953
} | C21H25N5O3S | ['[14*]c1nc([14*])c([16*])c(=O)[nH]1', '[5*]N1CCOCC1', '[5*]N[5*]', '[15*][C@@H]1CCC[C@@H](O)C1', '[14*]c1nc2ccccc2s1'] | [['[5*]N1CCOCC1', '[14*]c1nc([14*])c([16*])c(=O)[nH]1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c([16*])c(=O)[nH]1', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1CCC[C@@H](O)C1', ['5', '15']], ['[14*]c1nc2ccccc2s1', '[14*]c1nc([14*])c([16*])c(=O)[nH]1', ['14', '16']]] |
COc1ccc(CC(=O)NCC2(N3CCOCC3)CCCCC2)cc1 | {
"ESOL (logS)": -7.6031902,
"LogP": 2.3889999999999993,
"Molecular Weight": 346.4710000000001,
"QED": 0.859261440624155
} | C20H30N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(OCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C(C)C)cc1Cl | {
"ESOL (logS)": -9.813078400000004,
"LogP": 4.756620000000004,
"Molecular Weight": 472.9690000000003,
"QED": 0.6556820008063311
} | C25H29ClN2O5 | ['[16*]c1cc(C)c(Cl)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['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*]c1cc(C)c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]C(C)C... |
CC(=O)Nc1cccc(OS(=O)(=O)N(C)C)c1 | {
"ESOL (logS)": -4.594479799999999,
"LogP": 0.8301999999999998,
"Molecular Weight": 258.299,
"QED": 0.8675578976637314
} | C10H14N2O4S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OS(=O)(=O)N(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OS(=O)(=O)N(C)C', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
CC(C)(C)c1nnc(SCc2nc(-c3ccccc3)no2)n1N | {
"ESOL (logS)": -5.9125564,
"LogP": 2.6316999999999995,
"Molecular Weight": 330.41700000000003,
"QED": 0.579998350337764
} | C15H18N6OS | ['[8*]C(C)(C)C', '[14*]c1nnc([14*])n1N', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])n1N', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CN(C)c1ccc(C(=O)Nc2cccc(Cl)c2)cn1 | {
"ESOL (logS)": -5.4291608,
"LogP": 3.053300000000001,
"Molecular Weight": 275.739,
"QED": 0.936351524491756
} | C14H14ClN3O | ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
COc1ccc(C(C#N)(CCCN2CCOCC2)C(C)C)cc1OC | {
"ESOL (logS)": -9.6152756,
"LogP": 3.2335800000000017,
"Molecular Weight": 346.471,
"QED": 0.7232085437114113
} | C20H30N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CCCC([8*])(C#N)C(C)C', '[5*]N1CCOCC1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCCC([8*])(C#N)C(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CCCC([8*])(C#N)C(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CC(NC(=O)c1ccc2c(c1)OCC(=O)N2)c1nnc2n1CCC2 | {
"ESOL (logS)": -4.2206388,
"LogP": 1.0461999999999996,
"Molecular Weight": 327.3440000000001,
"QED": 0.8777789252241048
} | C16H17N5O3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2', '[14*]c1nnc2n1CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCC(=O)N2', ['6', '16']], ['[4*]C([8*])C', '[14*]c1nnc2n1CCC2', ['8', '14']]] |
CCOC(=O)c1cccc2nc(-c3ccc(-c4ccccc4S(=O)(=O)NC(C)(C)C)cc3F)cn12 | {
"ESOL (logS)": -10.078938200000003,
"LogP": 5.060900000000005,
"Molecular Weight": 495.5760000000002,
"QED": 0.37777618026720633
} | C26H26FN3O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cn2c([14*])cccc2n1', '[16*]c1ccc([16*])c(F)c1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1cn2c([14*])cccc2n1', ['6', '14']], ['[14*]c1cn2c([14*])cccc2n1', '[16*]c1ccc([16*])c(F)c1', ['14', '16']], ['[... |
COc1ccccc1CCNC(=O)CS(=O)(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -8.1899218,
"LogP": 2.13622,
"Molecular Weight": 347.4360000000001,
"QED": 0.8327773035900149
} | C18H21NO4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1ccc(C)cc1'] | [['[1*]C(=O)CS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
NNC(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21 | {
"ESOL (logS)": -8.503841000000003,
"LogP": 5.100000000000003,
"Molecular Weight": 497.5550000000002,
"QED": 0.15593162572385388
} | C27H20FN5O2S | ['[16*]c1ccc2c([16*])cn(C(=O)NN)c2c1', '[6*]C([6*])=O', '[16*]c1ccn2c1CSC2c1cccnc1', '[16*]c1ccc(F)cc1'] | [['[6*]C([6*])=O', '[16*]c1ccc2c([16*])cn(C(=O)NN)c2c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccn2c1CSC2c1cccnc1', ['6', '16']], ['[16*]c1ccc2c([16*])cn(C(=O)NN)c2c1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
CC1CCCC(NS(=O)(=O)c2cccs2)C1 | {
"ESOL (logS)": -5.0454682,
"LogP": 2.605100000000001,
"Molecular Weight": 259.396,
"QED": 0.9066485888110457
} | C11H17NO2S2 | ['[15*]C1CCCC(C)C1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCC(C)C1', ['5', '15']]] |
O=C(Cc1ccc(F)cc1)NNC(=O)NCc1ccccc1-n1ccnc1 | {
"ESOL (logS)": -6.6690158,
"LogP": 2.0845,
"Molecular Weight": 367.38400000000007,
"QED": 0.6035470630468606
} | C19H18FN5O2 | ['[1*]C(=O)NNC(=O)C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[9*]n1ccnc1'] | [['[1*]C(=O)NNC(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)NNC(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1ccnc1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CC(C)c1ccc(NCCC(=O)c2cccs2)cc1 | {
"ESOL (logS)": -8.581618200000001,
"LogP": 4.556400000000004,
"Molecular Weight": 273.40099999999995,
"QED": 0.7818699288865304
} | C16H19NOS | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CCC([6*])=O', '[14*]c1cccs1'] | [['[4*]CCC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CCC([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=c1cc(CO)oc(C2C=C(c3ccc4c(c3)OCO4)Oc3ccccc32)c1O | {
"ESOL (logS)": -5.871684600000002,
"LogP": 3.1318000000000015,
"Molecular Weight": 392.3630000000001,
"QED": 0.7065564149568131
} | C22H16O7 | ['[14*]c1cc(=O)c(O)c(C2C=C(c3ccc4c(c3)OCO4)Oc3ccccc32)o1', '[8*]CO'] | [['[8*]CO', '[14*]c1cc(=O)c(O)c(C2C=C(c3ccc4c(c3)OCO4)Oc3ccccc32)o1', ['8', '14']]] |
O=C(C1CNCCN1C(=O)CCOc1ccccc1)N1CCOCC1 | {
"ESOL (logS)": -5.370234000000002,
"LogP": 0.11470000000000136,
"Molecular Weight": 347.4150000000002,
"QED": 0.8189434736672776
} | C18H25N3O4 | ['[1*]C([6*])=O', '[5*]N1CCNCC1[13*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCNCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[5*]N1CCNCC1[13*]', ['6', '13']]] |
O=C1CCSc2ccc(C(=O)Nc3ncccc3O)cc2N1 | {
"ESOL (logS)": -4.3056888,
"LogP": 2.4737999999999998,
"Molecular Weight": 315.35400000000004,
"QED": 0.7916845860039322
} | C15H13N3O3S | ['[16*]c1ccc2c(c1)NC(=O)CCS2', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1O', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)CCS2', ['6', '16']]] |
COc1cc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)ccc1O | {
"ESOL (logS)": -13.731444200000002,
"LogP": 3.9701000000000026,
"Molecular Weight": 532.6260000000002,
"QED": 0.23300261448271875
} | C27H28N6O4S | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]CCCC[8*]', '[14*]c1ccc([14*])nn1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[8*]CCCC[8*]', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]CCCC[8*]', '[1... |
Cc1nn(C)c2ncc(CNCC(c3ccco3)N3CCCC3)cc12 | {
"ESOL (logS)": -7.684291200000002,
"LogP": 2.7964200000000012,
"Molecular Weight": 339.4430000000002,
"QED": 0.7482330175182663
} | C19H25N5O | ['[16*]c1cnc2c(c1)c(C)nn2C', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1ccco1', '[5*]N1CCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]CC([4*])[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cnc2c(c1)c(C)nn2C', ['8', '16']]] |
Nc1ncnc2sc3c(c12)CCN(C(=O)CCc1ccccc1)C3 | {
"ESOL (logS)": -5.520633200000001,
"LogP": 2.7910000000000013,
"Molecular Weight": 338.436,
"QED": 0.7969238748833063
} | C18H18N4OS | ['[5*]N1CCc2c(sc3ncnc(N)c23)C1', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCc2c(sc3ncnc(N)c23)C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1[nH]ncc1CCCNC(=O)NC(C)c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.0587564,
"LogP": 3.3645200000000015,
"Molecular Weight": 320.82400000000007,
"QED": 0.7141853894831949
} | C16H21ClN4O | ['[16*]c1cn[nH]c1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1cn[nH]c1C', ['8', '16']], ['[4*]C([8*])C', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
c1ccc(CCn2nc(-c3cccnc3)c3c2CCNC3)cc1 | {
"ESOL (logS)": -6.142366400000001,
"LogP": 2.833500000000001,
"Molecular Weight": 304.39700000000005,
"QED": 0.8057670695868548
} | C19H20N4 | ['[16*]c1ccccc1', '[8*]CC[8*]', '[9*]n1nc([14*])c2c1CCNC2', '[16*]c1cccnc1'] | [['[8*]CC[8*]', '[9*]n1nc([14*])c2c1CCNC2', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nc([14*])c2c1CCNC2', '[16*]c1cccnc1', ['14', '16']]] |
COc1ccc(C(=O)CCCCc2cc[n+](Cc3cccc(Cl)c3)cc2C(N)=O)cc1OC.[Br-] | {
"ESOL (logS)": -11.923545400000002,
"LogP": 1.3916000000000002,
"Molecular Weight": 547.8770000000002,
"QED": 0.22350167700970452
} | C26H28BrClN2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)CCCC[8*]', '[8*]C[n+]1ccc([16*])c([16*])c1', '[16*]c1cccc(Cl)c1', '[6*]C(N)=O', '[3*]OC', '[Br-]'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)CCCC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C(N)=O', '[8*]C[n+]1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C(=O)CCCC[8*]', '[8*]C[n+]1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]C... |
CC(=O)Oc1cn(Cc2ccccc2)c2ccccc12 | {
"ESOL (logS)": -5.784321400000001,
"LogP": 3.6149000000000022,
"Molecular Weight": 265.31200000000007,
"QED": 0.6772657160238671
} | C17H15NO2 | ['[1*]C(C)=O', '[3*]O[3*]', '[9*]n1cc([16*])c2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[9*]n1cc([16*])c2ccccc21', ['3', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccc([C@@H]2C(C#N)=C(N)S[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1 | {
"ESOL (logS)": -7.472872200000002,
"LogP": 3.821180000000002,
"Molecular Weight": 439.92400000000015,
"QED": 0.7271790923044619
} | C22H18ClN3O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)[C@H]2[C@H]([15*])C(C#N)=C(N)S[C@@H]2C1=O', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[10*]N1C(=O)[C@H]2[C@H]([15*])C(C#N)=C(N)S[C@@H]2C1=O', '[16*]c1ccc(Cl)cc1', ['10', '16']], ['[10*]N1C(=O)[C@H]2[C@H]([15*])C(C#N)=C(N)S[C@@H]2C1=O', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CC1CN(C(=O)CCC(=O)NCc2ccc(F)cc2)c2cc(Cl)ccc2O1 | {
"ESOL (logS)": -8.023668400000002,
"LogP": 3.689600000000002,
"Molecular Weight": 390.84200000000004,
"QED": 0.8466120621490509
} | C20H20ClFN2O3 | ['[5*]N1CC(C)Oc2ccc(Cl)cc21', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N1CC(C)Oc2ccc(Cl)cc21', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cccc(C)c1NC(=O)N(C)C(C)c1ccccn1 | {
"ESOL (logS)": -6.0906292,
"LogP": 3.9233400000000023,
"Molecular Weight": 283.375,
"QED": 0.927467040642589
} | C17H21N3O | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C([8*])C', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[4*]C([8*])C', '[14*]c1ccccn1', ['8', '14']]] |
Cc1ccc(CCC(=O)N(Cc2cnn(C)c2)C(C)C)c(C)c1 | {
"ESOL (logS)": -8.171605200000002,
"LogP": 3.406740000000002,
"Molecular Weight": 313.44500000000005,
"QED": 0.8194842433648757
} | C19H27N3O | ['[16*]c1ccc(C)cc1C', '[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cnn(C)c1', '[4*]C(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(C)cc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CC(C)CCn1cc(C(=O)Nc2cnn(-c3ccccc3F)c2)nn1 | {
"ESOL (logS)": -7.768562600000001,
"LogP": 2.901300000000001,
"Molecular Weight": 342.37800000000004,
"QED": 0.7470537861023053
} | C17H19FN6O | ['[8*]CCC(C)C', '[9*]n1cc([14*])nn1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[8*]CCC(C)C', '[9*]n1cc([14*])nn1', ['8', '9']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1F', ['9', '16']]] |
CCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1 | {
"ESOL (logS)": -10.022661600000003,
"LogP": 5.306500000000004,
"Molecular Weight": 461.5430000000002,
"QED": 0.38698911170730727
} | C25H23N3O4S | ['[4*]CCC', '[3*]O[3*]', '[10*]N1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc([16*])cc1', '[14*]c1nnc([14*])s1', '[8*]C(C)C'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[10*]N1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc([16*])cc1', ['3', '16']], ['[8*]C(C)C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[10*]N1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc([16*])cc1', '[14*]c1nnc([14*])s1', ['10', '14']]] |
CN(CCOCC1CC1)C(=O)c1ccc(-n2cncn2)cc1 | {
"ESOL (logS)": -7.6647614,
"LogP": 1.7659000000000002,
"Molecular Weight": 300.362,
"QED": 0.7311721682601054
} | C16H20N4O2 | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16... |
O=C1c2ccc(C(F)(F)F)cc2OC2c3[nH]c4ccc(O)cc4c3CCN12 | {
"ESOL (logS)": -4.339305600000002,
"LogP": 3.9818000000000024,
"Molecular Weight": 374.31800000000015,
"QED": 0.6255787873761489
} | C19H13F3N2O3 | ['[16*]c1ccc2c(c1)OC1c3[nH]c4ccc(O)cc4c3CCN1C2=O', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc2c(c1)OC1c3[nH]c4ccc(O)cc4c3CCN1C2=O', ['8', '16']]] |
O=C(NCCc1cccnc1)c1ccc(-c2ccccc2)cn1 | {
"ESOL (logS)": -7.120006000000002,
"LogP": 3.116100000000001,
"Molecular Weight": 303.365,
"QED": 0.7876624788774708
} | C19H17N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccnc1', '[14*]c1ccc([16*])cn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1ccc([16*])cn1', '[16*]c1ccccc1', ['16', '16']]] |
COC(=O)c1ccc(Oc2nc(Nc3ccc(C)c(C)c3)nc(N(C)C)n2)cc1 | {
"ESOL (logS)": -8.567843600000002,
"LogP": 3.876940000000003,
"Molecular Weight": 393.4470000000001,
"QED": 0.631329147594233
} | C21H23N5O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N(C)C', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']]... |
COc1cccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1OC | {
"ESOL (logS)": -8.406218800000001,
"LogP": 3.2497000000000016,
"Molecular Weight": 420.4690000000003,
"QED": 0.6551046581183909
} | C23H24N4O4 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1ccc([14*])nn1', '[5*]N1CCOCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1[16*]', ['6', '16']],... |
COc1ccc(S(=O)(=O)Nc2ccc(N(C(C)C(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 | {
"ESOL (logS)": -12.909505000000005,
"LogP": 4.326200000000004,
"Molecular Weight": 570.6450000000003,
"QED": 0.28732277828578967
} | C27H26N2O8S2 | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])c2ccccc12', '[5*]N([5*])[5*]', '[4*]C(C)C(=O)O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc... |
CNc1snc(C)c1C(=O)OCCc1cnccn1 | {
"ESOL (logS)": -5.797803,
"LogP": 1.68272,
"Molecular Weight": 278.337,
"QED": 0.8385214215226087
} | C12H14N4O2S | ['[5*]NC', '[14*]c1snc(C)c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[5*]NC', '[14*]c1snc(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1snc(C)c1[16*]', ['6', '16']], ['[4*]CC[8*]', '[14*]c1cnccn1', ['8', '14']]] |
O=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O | {
"ESOL (logS)": -7.622415400000003,
"LogP": 2.9936000000000007,
"Molecular Weight": 439.42700000000025,
"QED": 0.4220567409643924
} | C25H17N3O5 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc21', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)c1ccccc1C2=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)c1ccccc1C2=O', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc21', ['8', '9']]] |
CNC(=O)CN1CCN(C(=O)Cn2ccccc2=O)CC1 | {
"ESOL (logS)": -3.4217568000000025,
"LogP": -1.261499999999997,
"Molecular Weight": 292.3390000000001,
"QED": 0.7514393666021543
} | C14H20N4O3 | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[9*]n1ccccc1=O'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', ['8', '9']]] |
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)OP(=O)(O)CCCc1ccccc1 | {
"ESOL (logS)": -18.382725600000004,
"LogP": 4.968300000000004,
"Molecular Weight": 552.6930000000003,
"QED": 0.15980634416187303
} | C29H49N2O6P | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)[C@H](C)C[C@H](O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[3*]OP(=O)(O)CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](C)C[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O)CCC[8*]', '[1*]C(=O)[C@@H]([4*])C', ['3', '4']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H](C)C[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H... |
COc1ccc(CCNC(=O)CCc2nc3ncccc3[nH]2)cc1 | {
"ESOL (logS)": -8.057720799999998,
"LogP": 2.258,
"Molecular Weight": 324.384,
"QED": 0.6984621703947835
} | C18H20N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nc2ncccc2[nH]1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2ncccc2[nH]1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C[C@H]1CCCC/C1=N/Nc1nc(-c2ccc(F)cc2F)cs1 | {
"ESOL (logS)": -6.914424200000002,
"LogP": 5.066300000000004,
"Molecular Weight": 321.396,
"QED": 0.8017311052559825
} | C16H17F2N3S | ['[14*]c1csc(N/N=C2/CCCC[C@@H]2C)n1', '[16*]c1ccc(F)cc1F'] | [['[14*]c1csc(N/N=C2/CCCC[C@@H]2C)n1', '[16*]c1ccc(F)cc1F', ['14', '16']]] |
N#Cc1cc(C#N)c(SC2CCCc3ccccc32)nc1N | {
"ESOL (logS)": -5.077064600000002,
"LogP": 3.5768600000000017,
"Molecular Weight": 306.39400000000006,
"QED": 0.9160371909784344
} | C17H14N4S | ['[14*]c1nc(N)c(C#N)cc1C#N', '[11*]SC1CCCc2ccccc21'] | [['[11*]SC1CCCc2ccccc21', '[14*]c1nc(N)c(C#N)cc1C#N', ['11', '14']]] |
C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1Cl)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F | {
"ESOL (logS)": -14.277443600000005,
"LogP": 6.444600000000006,
"Molecular Weight": 674.0880000000002,
"QED": 0.08937845398295577
} | C30H29ClF5N3O5S | ['[1*]C(=O)[C@H]([4*])C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[15*]C1CCCCC1', '[16*]c1ccc([16*])c(Cl)c1', '[6*]C(=O)NO', '[5*]N([5*])C', '[12*]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[6*]C(=O)NO', '[16*]c1ccc(... |
Cn1nnnc1-c1cccc(NC(=O)c2cccs2)c1 | {
"ESOL (logS)": -4.7473254,
"LogP": 2.1909,
"Molecular Weight": 285.332,
"QED": 0.8003032811343587
} | C13H11N5OS | ['[14*]c1nnnn1C', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[14*]c1nnnn1C', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCCCC[n+]1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1 | {
"ESOL (logS)": -7.8141508,
"LogP": 1.7801,
"Molecular Weight": 312.369,
"QED": 0.625446520795009
} | C18H20N2O3 | ['[16*]c1cc[n+](CCCCC)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[6*]C(=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc[n+](CCCCC)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(=O)[O-]', '[16*]c1ccccc1[16*]', ['6', '16']]] |
O=C1CCc2cc(C(=O)NCC(=O)c3ccco3)c(F)cc2N1 | {
"ESOL (logS)": -5.5721286,
"LogP": 1.9161,
"Molecular Weight": 316.288,
"QED": 0.843485857630379
} | C16H13FN2O4 | ['[16*]c1cc2c(cc1F)NC(=O)CC2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cc2c(cc1F)NC(=O)CC2', ['6', '16']]] |
Cc1cccc(OCCN(C)c2ncnc3ccc(F)cc23)c1 | {
"ESOL (logS)": -7.469719600000001,
"LogP": 3.592520000000002,
"Molecular Weight": 311.36000000000007,
"QED": 0.7215287865790874
} | C18H18FN3O | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[14*]c1ncnc2ccc(F)cc12'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnc2ccc(F)cc12', ['5', '14']]] |
Cc1nc(SCc2nc3ccccc3[nH]2)c2oc3ccccc3c2n1 | {
"ESOL (logS)": -6.869175600000002,
"LogP": 4.8530200000000026,
"Molecular Weight": 346.41500000000013,
"QED": 0.3733906024772981
} | C19H14N4OS | ['[14*]c1nc(C)nc2c1oc1ccccc12', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc(C)nc2c1oc1ccccc12', ['11', '14']]] |
O=C(N1CCCCC1)N1Cc2c(-c3ccccc3)ncn2-c2ccccc21 | {
"ESOL (logS)": -5.417435000000003,
"LogP": 4.465200000000004,
"Molecular Weight": 358.4450000000001,
"QED": 0.6441362908359762
} | C22H22N4O | ['[1*]C([1*])=O', '[5*]N1CCCCC1', '[5*]N1Cc2c([14*])ncn2-c2ccccc21', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2c([14*])ncn2-c2ccccc21', ['1', '5']], ['[5*]N1Cc2c([14*])ncn2-c2ccccc21', '[16*]c1ccccc1', ['14', '16']]] |
Cc1nn(-c2ccccc2)cc1/C=N/NC(N)=S | {
"ESOL (logS)": -4.1210222,
"LogP": 1.34782,
"Molecular Weight": 259.33799999999997,
"QED": 0.4957897198686548
} | C12H13N5S | ['[9*]n1cc(/C=N/NC(N)=S)c(C)n1', '[16*]c1ccccc1'] | [['[9*]n1cc(/C=N/NC(N)=S)c(C)n1', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4ccccc4)cc3)c3ccccc23)cc1 | {
"ESOL (logS)": -11.609006400000002,
"LogP": 6.616800000000005,
"Molecular Weight": 475.55200000000013,
"QED": 0.24627399569467734
} | C29H25N5O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[14*]c1nnc([14*])c2ccccc12', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])c2ccccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]... |
Cc1cccc(-c2cc(NCCCCN(C)C)c3ccccc3n2)c1 | {
"ESOL (logS)": -9.950839400000001,
"LogP": 4.963920000000003,
"Molecular Weight": 333.479,
"QED": 0.6191768792072243
} | C22H27N3 | ['[16*]c1cccc(C)c1', '[14*]c1cc([16*])c2ccccc2n1', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N(C)C'] | [['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c2ccccc2n1', ['5', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[16*]c1cccc(C)c1', ['14', '16']]] |
Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)no1 | {
"ESOL (logS)": -8.901811200000001,
"LogP": 2.16092,
"Molecular Weight": 523.6180000000003,
"QED": 0.39579908173546163
} | C20H21N5O6S3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]NC(=S)N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]NC(=S)N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)... |
CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2cccc(S(C)(=O)=O)c2)s1 | {
"ESOL (logS)": -10.031382700000002,
"LogP": 3.186370000000001,
"Molecular Weight": 471.60800000000023,
"QED": 0.2939950728463344
} | C22H25N5O3S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', '[8*]CC[8*]', '[16*]c1ccc([16*])cc1', '[5*]NC(=N)N', '[8*]C[8*]', '[16*]c1cccc(S(C)(=O)=O)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[5*]NC(=N)N', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC[8*]', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16'... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.