smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(/C=C\c2cccc3c2oc(=O)n3C)cc1 | {
"ESOL (logS)": -5.6257432000000005,
"LogP": 3.310500000000001,
"Molecular Weight": 281.311,
"QED": 0.6917687462112715
} | C17H15NO3 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1cccc2c1oc(=O)n2C'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1cccc2c1oc(=O)n2C', ['7', '7']]] |
Cc1cc2cc(C#N)ccc2c(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 | {
"ESOL (logS)": -8.143426000000003,
"LogP": 5.477200000000003,
"Molecular Weight": 390.4500000000001,
"QED": 0.47893653212590903
} | C24H18N6 | ['[16*]c1c(C)cc2cc(C#N)ccc2c1C', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1c(C)cc2cc(C#N)ccc2c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']]] |
CCn1nc(Cc2ccc(OC(F)F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1 | {
"ESOL (logS)": -15.579954800000007,
"LogP": 6.628600000000008,
"Molecular Weight": 626.7640000000002,
"QED": 0.25784443957293357
} | C35H45F3N4O3 | ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', '[4*][C@@H](C(=O)O)C(C)(C)C', '[16*]c1cccc(F)c1'] | [['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*][C@@H](C(=O)O)C(C)(C)C', '[5*]N1C[C@H]([15*])[C@@H]([15*])C1', ['4', '5']], ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[4*]C[8*]', '[5*]N1C[C@H](... |
CCCOC(=O)C(C)n1c(-c2cccc(N)c2)csc1=O | {
"ESOL (logS)": -6.6617154,
"LogP": 2.6731999999999996,
"Molecular Weight": 306.387,
"QED": 0.6805283304669164
} | C15H18N2O3S | ['[4*]CCC', '[3*]O[3*]', '[1*]C(=O)C([8*])C', '[9*]n1c([14*])csc1=O', '[16*]c1cccc(N)c1'] | [['[1*]C(=O)C([8*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[1*]C(=O)C([8*])C', '[9*]n1c([14*])csc1=O', ['8', '9']], ['[9*]n1c([14*])csc1=O', '[16*]c1cccc(N)c1', ['14', '16']]] |
O=c1cc(COc2ccc(-c3cc(-c4ccccc4)nc(O)n3)cc2)c2c(ccc3ccccc32)o1 | {
"ESOL (logS)": -10.011024000000004,
"LogP": 6.3548000000000044,
"Molecular Weight": 472.50000000000017,
"QED": 0.23228270519610472
} | C30H20N2O4 | ['[16*]c1cc(=O)oc2ccc3ccccc3c12', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])nc(O)n1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1cc(=O)oc2ccc3ccccc3c12', ['8', '16']], ['[14*]c1cc([14*])nc(O)n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1cc([14*])nc(O)n1', '[16*]c1ccccc1', ['14', '16']]] |
COC(=O)C(OC)c1cccc(COc2ccc(C)cc2C)c1 | {
"ESOL (logS)": -8.323214400000001,
"LogP": 3.7429400000000026,
"Molecular Weight": 314.38100000000003,
"QED": 0.7619291698318339
} | C19H22O4 | ['[3*]OC', '[1*]C(=O)C([4*])[8*]', '[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C(=O)C([4*])[8*]', '[3*]OC', ['1', '3']], ['[3*]OC', '[1*]C(=O)C([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1C', ['3', '16']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(NC(=O)CC2NC(N3CCc4ccccc43)=NC2=O)cc1 | {
"ESOL (logS)": -5.2357708,
"LogP": 2.2407199999999996,
"Molecular Weight": 348.4060000000001,
"QED": 0.8921544407374793
} | C20H20N4O2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[13*]C1NC(N2CCc3ccccc32)=NC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[13*]C1NC(N2CCc3ccccc32)=NC1=O', ['8', '13']]] |
NC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)o1 | {
"ESOL (logS)": -5.5973202,
"LogP": 2.1984000000000004,
"Molecular Weight": 302.31100000000004,
"QED": 0.7452970726985185
} | C14H10N2O4S | ['[4*]CC(N)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[14*]c1nc2ccccc2s1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[14*]c1ccc([14*])o1', '[14*]c1nc2ccccc2s1', ['14', '14']]] |
C=CCn1c(SCC(=O)NC2(C#N)CCCC2)nnc1C1CC1 | {
"ESOL (logS)": -8.1162524,
"LogP": 2.3861800000000004,
"Molecular Weight": 331.44500000000005,
"QED": 0.6124598222155914
} | C16H21N5OS | ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1(C#N)CCCC1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C#N)CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['14', '15']]] |
C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 | {
"ESOL (logS)": -12.386810600000008,
"LogP": 7.705300000000008,
"Molecular Weight": 707.8180000000002,
"QED": 0.10848938733906541
} | C44H35N8O2+3 | ['[16*]c1cc[n+](C)cc1', '[16*]c1c2nc(c([16*])c3ccc([nH]3)c([16*])c3nc(c([16*])c4ccc1[nH]4)C=C3)C=C2', '[16*]c1cc[n+](C)cc1', '[16*]c1cccc([N+](=O)[O-])c1', '[16*]c1cc[n+](C)cc1'] | [['[16*]c1cc[n+](C)cc1', '[16*]c1c2nc(c([16*])c3ccc([nH]3)c([16*])c3nc(c([16*])c4ccc1[nH]4)C=C3)C=C2', ['16', '16']], ['[16*]c1c2nc(c([16*])c3ccc([nH]3)c([16*])c3nc(c([16*])c4ccc1[nH]4)C=C3)C=C2', '[16*]c1cc[n+](C)cc1', ['16', '16']], ['[16*]c1c2nc(c([16*])c3ccc([nH]3)c([16*])c3nc(c([16*])c4ccc1[nH]4)C=C3)C=C2', '[16*]... |
Cc1nn(C)c(C)c1NC(=O)C(C)N1CCN(C(=O)C(C)C)CC1 | {
"ESOL (logS)": -5.2172106000000005,
"LogP": 1.1641399999999997,
"Molecular Weight": 335.4520000000001,
"QED": 0.8964242866455592
} | C17H29N5O2 | ['[16*]c1c(C)nn(C)c1C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C', ['5', '16']]] |
COC(=O)/C(=C/c1ccc(OC)cc1)C(C(=O)O)=C1CCCC1 | {
"ESOL (logS)": -7.191672600000002,
"LogP": 3.206800000000001,
"Molecular Weight": 316.3530000000002,
"QED": 0.6668342049165786
} | C18H20O5 | ['[3*]OC', '[1*]C(=O)C(=[7*])C(=[7*])C(=O)O', '[7*]=Cc1ccc([16*])cc1', '[3*]OC', '[7*]=C1CCCC1'] | [['[1*]C(=O)C(=[7*])C(=[7*])C(=O)O', '[3*]OC', ['1', '3']], ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C(=[7*])C(=[7*])C(=O)O', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[1*]C(=O)C(=[7*])C(=[7*])C(=O)O', '[7*]=C1CCCC1', ['7', '7']]] |
O=c1[nH]cccc1-c1nc(-c2ccc(Br)cc2)no1 | {
"ESOL (logS)": -4.760678,
"LogP": 2.854400000000001,
"Molecular Weight": 318.13000000000005,
"QED": 0.7884871748804406
} | C13H8BrN3O2 | ['[16*]c1ccc[nH]c1=O', '[14*]c1noc([14*])n1', '[16*]c1ccc(Br)cc1'] | [['[14*]c1noc([14*])n1', '[16*]c1ccc[nH]c1=O', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
COc1ccccc1C(=O)N[C@@H](c1cc(F)ccc1F)C1CC1 | {
"ESOL (logS)": -7.737812000000003,
"LogP": 3.8545000000000025,
"Molecular Weight": 317.3350000000001,
"QED": 0.909324706655743
} | C18H17F2NO2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1cc(F)ccc1F', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
Cc1cc(C)n2nc(C(=O)Nc3ncc(C(N)=O)s3)nc2n1 | {
"ESOL (logS)": -3.71324,
"LogP": 0.54884,
"Molecular Weight": 317.33400000000006,
"QED": 0.7255789404820695
} | C12H11N7O2S | ['[14*]c1nc2nc(C)cc(C)n2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2nc(C)cc(C)n2n1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cnc([14*])s1', ['6', '14']]] |
CCN(C(=O)CCc1nc(-c2ccc(C)cc2)no1)c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -9.698302400000003,
"LogP": 5.049520000000005,
"Molecular Weight": 403.4040000000001,
"QED": 0.577966117055151
} | C21H20F3N3O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16... |
COC(=O)CCC(=O)N1CCC(C(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -6.4553126,
"LogP": 2.0610999999999997,
"Molecular Weight": 303.35800000000006,
"QED": 0.6167879736838053
} | C17H21NO4 | ['[3*]OC', '[1*]C(=O)CCC([1*])=O', '[5*]N1CCC([15*])CC1', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[6*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
O=C(O)CSC1=CC(=O)c2ccccc2C1=O | {
"ESOL (logS)": -4.3826048,
"LogP": 1.7673,
"Molecular Weight": 248.259,
"QED": 0.8821430249771683
} | C12H8O4S | ['[4*]CC(=O)O', '[11*]SC1=CC(=O)c2ccccc2C1=O'] | [['[4*]CC(=O)O', '[11*]SC1=CC(=O)c2ccccc2C1=O', ['4', '11']]] |
CCCCN(CCCC)CCOc1ccc(S(=O)(=O)c2c(CC)cn3ccccc23)cc1 | {
"ESOL (logS)": -15.499007400000004,
"LogP": 5.615500000000006,
"Molecular Weight": 456.65200000000016,
"QED": 0.33513891445195687
} | C26H36N2O3S | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(S(=O)(=O)c2c([16*])cn3ccccc23)cc1', '[8*]CC'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(S(=O)(=O)c2c([16*])cn3ccccc23)cc1', ['3', '16']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]CC', '[16*]c1ccc(S(=O)(=O)c2c([16*])cn3ccccc23)cc1', ['8', ... |
Cc1noc(C)c1CN(C)C(=O)c1cc(-c2cccc(Cl)c2)no1 | {
"ESOL (logS)": -7.053258400000002,
"LogP": 3.872040000000003,
"Molecular Weight": 345.786,
"QED": 0.717261970266162
} | C17H16ClN3O3 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[14*]c1cc([14*])on1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccccc2C(F)(F)F)nc2ccc(N)cc12 | {
"ESOL (logS)": -13.685608200000004,
"LogP": 6.323600000000006,
"Molecular Weight": 471.57100000000014,
"QED": 0.3386344872586091
} | C26H32F3N5 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCCC([4*])C', '[5*]N[5*]', '[7*]=Cc1nc([14*])c2cc(N)ccc2n1', '[7*]=Cc1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1nc([14*])c2cc(N)ccc2n1', ['5', '14']], ['[7*]=Cc1nc([14*])c2cc(N)ccc2n1', '[7*]=Cc1ccccc1[16*]', ['7', '7']], ['... |
Cc1cc(Oc2ncnc(N3CCOCC3)c2N)cc(C)c1Cl | {
"ESOL (logS)": -5.5373056,
"LogP": 2.9579400000000007,
"Molecular Weight": 334.807,
"QED": 0.9298785878051553
} | C16H19ClN4O2 | ['[16*]c1cc(C)c(Cl)c(C)c1', '[3*]O[3*]', '[14*]c1ncnc([14*])c1N', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[14*]c1ncnc([14*])c1N', ['3', '14']], ['[3*]O[3*]', '[16*]c1cc(C)c(Cl)c(C)c1', ['3', '16']], ['[5*]N1CCOCC1', '[14*]c1ncnc([14*])c1N', ['5', '14']]] |
Cc1ccccc1C(=O)Nc1ccc(CCC(=O)O)cc1 | {
"ESOL (logS)": -7.089275000000001,
"LogP": 3.264520000000001,
"Molecular Weight": 283.32699999999994,
"QED": 0.88469381806082
} | C17H17NO3 | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CCC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[8*]CCC(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
OCC(c1ccccc1)N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12 | {
"ESOL (logS)": -8.778988000000004,
"LogP": 5.5327000000000055,
"Molecular Weight": 455.38500000000005,
"QED": 0.5619220023075525
} | C25H24Cl2N2O2 | ['[4*]C([8*])CO', '[16*]c1ccccc1', '[5*]N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12'] | [['[4*]C([8*])CO', '[5*]N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1cccnc12', ['4', '5']], ['[4*]C([8*])CO', '[16*]c1ccccc1', ['8', '16']]] |
CCN(C)S(=O)(=O)NCC(O)c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -6.9339949999999995,
"LogP": 1.5249000000000006,
"Molecular Weight": 326.34,
"QED": 0.8327495355405454
} | C12H17F3N2O3S | ['[4*]CC', '[5*]NS(=O)(=O)N([5*])C', '[4*]CC([8*])O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[4*]CC', '[5*]NS(=O)(=O)N([5*])C', ['4', '5']], ['[4*]CC([8*])O', '[5*]NS(=O)(=O)N([5*])C', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1cc2cncc(Cc3ccc4cccc(OC)c4n3)c2cc1OC | {
"ESOL (logS)": -8.216308600000003,
"LogP": 4.399600000000004,
"Molecular Weight": 360.4130000000001,
"QED": 0.5279432157626429
} | C22H20N2O3 | ['[3*]OC', '[16*]c1cc2cncc([16*])c2cc1[16*]', '[8*]C[8*]', '[14*]c1ccc2cccc([16*])c2n1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2cncc([16*])c2cc1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1ccc2cccc([16*])c2n1', ['3', '16']], ['[3*]OC', '[16*]c1cc2cncc([16*])c2cc1[16*]', ['3', '16']], ['[8*]C[8*]', '[14*]c1ccc2cccc([16*])c2n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cc2cncc([16*])c2cc1[16*]', ['8', '16']]] |
NC(=O)CN1CC[C@@H](N2CC(=O)N3CCC[C@H]3C2=O)C1=O | {
"ESOL (logS)": -2.2353822000000028,
"LogP": -2.0941999999999954,
"Molecular Weight": 294.311,
"QED": 0.6439007777184473
} | C13H18N4O4 | ['[8*]CC(N)=O', '[10*]N1CC[C@@H]([15*])C1=O', '[10*]N1CC(=O)N2CCC[C@H]2C1=O'] | [['[8*]CC(N)=O', '[10*]N1CC[C@@H]([15*])C1=O', ['8', '10']], ['[10*]N1CC(=O)N2CCC[C@H]2C1=O', '[10*]N1CC[C@@H]([15*])C1=O', ['10', '15']]] |
COc1ccc(CNC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)cc1 | {
"ESOL (logS)": -8.661232600000002,
"LogP": 3.740700000000002,
"Molecular Weight": 390.41800000000006,
"QED": 0.5456061130920984
} | C22H19FN4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', '[16*]c1ccc(F)cc1', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccc1', '[9*]n1ncc([16*])c1[14*]', ['9', '14']], ['[9*]n1ncc([16*])... |
COC(=O)c1c(O)ccc2c1c1cc3ccccc3cc1n2Cc1cc(OC)cc(OC)c1 | {
"ESOL (logS)": -9.283596600000006,
"LogP": 5.505400000000005,
"Molecular Weight": 441.48300000000023,
"QED": 0.36456701778871836
} | C27H23NO5 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1c2cc3ccccc3cc2c2c([16*])c(O)ccc21', '[8*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1c2cc3ccccc3cc2c2c([16*])c(O)ccc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c2cc3ccccc3cc2c2c([16*])c(O)ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c... |
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)OCc1nc2ccccc2[nH]1)C(C)C | {
"ESOL (logS)": -20.842158,
"LogP": 4.944700000000004,
"Molecular Weight": 776.935,
"QED": 0.06327568081784096
} | C44H52N6O7 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[C@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[C@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], [... |
Cc1noc(C)c1CN1CCN(Cc2cnc3cnccn23)CC1 | {
"ESOL (logS)": -5.402427,
"LogP": 1.65194,
"Molecular Weight": 326.40400000000005,
"QED": 0.726397730588108
} | C17H22N6O | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cnc2cnccn12'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc2cnccn12', ['8', '14']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CNS(=O)(=O)c1ccc(NC(=O)C(C)NC(N)=O)cc1 | {
"ESOL (logS)": -4.615808,
"LogP": -0.4099999999999997,
"Molecular Weight": 300.34000000000003,
"QED": 0.5884690467894005
} | C11H16N4O4S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
CC(C)C(NC(=O)CN(c1ccccc1)S(C)(=O)=O)C(C)C | {
"ESOL (logS)": -8.197186400000001,
"LogP": 2.2494000000000005,
"Molecular Weight": 326.4620000000001,
"QED": 0.835518128007676
} | C16H26N2O3S | ['[4*]C(C(C)C)C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[16*]c1ccccc1', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C(C)C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']]] |
O=c1c(C(F)(F)F)cc(C2CC2)nn1Cc1nnc(C2CC2)o1 | {
"ESOL (logS)": -5.969289600000001,
"LogP": 2.4482,
"Molecular Weight": 326.27800000000013,
"QED": 0.8626407400873846
} | C14H13F3N4O2 | ['[9*]n1nc([14*])cc([16*])c1=O', '[8*]C(F)(F)F', '[15*]C1CC1', '[8*]C[8*]', '[14*]c1nnc([14*])o1', '[15*]C1CC1'] | [['[8*]C[8*]', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '16']], ['[9*]n1nc([14*])cc([16*])c1=O', '[15*]C1CC1', ['14', '15']], ['[14*]c1nnc([14*])o1', '[15*]C1CC1', ['14', '15']]] |
CCc1nc(CCNC(=O)Cc2ccc(F)cc2F)cs1 | {
"ESOL (logS)": -7.7579008,
"LogP": 2.8851000000000013,
"Molecular Weight": 310.36899999999997,
"QED": 0.8912174846869795
} | C15H16F2N2OS | ['[8*]CC', '[14*]c1csc([14*])n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CCOC(=O)CN1CC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)C1 | {
"ESOL (logS)": -7.882870400000002,
"LogP": 3.048800000000001,
"Molecular Weight": 486.4720000000002,
"QED": 0.3607980689941313
} | C20H21F3N4O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)CN([5*])C2', '[14*]c1nc(=O)c2cc([16*])cc([N+](=O)[O-])c2s1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)CN([5*])C2', ['4', '5']], ['[5*]N1CCC2(CC1)CN([5*])C2', '[14*]c1nc(=O)c2cc([16*])cc([N+](=O)[O-])c2s1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1nc(=O)c2cc([16*])cc([N+](=O)[O-])c2s1', ['8', '16']]] |
CCCCc1oc2ccccc2c1CN(C)C(=O)c1cccnc1 | {
"ESOL (logS)": -8.879767600000001,
"LogP": 4.442600000000003,
"Molecular Weight": 322.408,
"QED": 0.6736675419212227
} | C20H22N2O2 | ['[8*]CCCC', '[14*]c1oc2ccccc2c1[16*]', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[8*]CCCC', '[14*]c1oc2ccccc2c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1oc2ccccc2c1[16*]', ['8', '16']]] |
O=C(CCCCCCCCC#CI)Oc1ccccc1 | {
"ESOL (logS)": -11.968874400000004,
"LogP": 5.108700000000005,
"Molecular Weight": 384.25700000000006,
"QED": 0.19451724813473933
} | C17H21IO2 | ['[1*]C(=O)CCCCCCCCC#CI', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCCCCCCC#CI', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
c1cc(CN2CCCNCCNCCNCCC2)ccc1CN1CCCNCCNCCNCCC1 | {
"ESOL (logS)": -5.255289200000007,
"LogP": 0.41580000000000644,
"Molecular Weight": 502.7960000000004,
"QED": 0.35377837598173745
} | C28H54N8 | ['[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCCNCCNCCNCCC1', '[4*]C[8*]', '[5*]N1CCCNCCNCCNCCC1'] | [['[4*]C[8*]', '[5*]N1CCCNCCNCCNCCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCNCCNCCNCCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4ccccc4)cc3)ccnc2cc1OCCCN1CCOCC1 | {
"ESOL (logS)": -14.5903068,
"LogP": 5.447500000000005,
"Molecular Weight": 629.7389999999997,
"QED": 0.20923544967024285
} | C33H35N5O6S | ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)NN1C(=O)CSC1[13*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)NN1C(=O)CSC1[13*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2nccc([16*])c2cc1[16*... |
Cc1cc(Nc2nccn3c(-c4cnn(C)c4)cnc23)sn1 | {
"ESOL (logS)": -5.058660400000001,
"LogP": 2.63832,
"Molecular Weight": 311.374,
"QED": 0.6294591551253598
} | C14H13N7S | ['[14*]c1cc(C)ns1', '[5*]N[5*]', '[14*]c1nccn2c([14*])cnc12', '[16*]c1cnn(C)c1'] | [['[5*]N[5*]', '[14*]c1cc(C)ns1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nccn2c([14*])cnc12', ['5', '14']], ['[14*]c1nccn2c([14*])cnc12', '[16*]c1cnn(C)c1', ['14', '16']]] |
CCOC(=O)C1(C)CCN(C(=O)[C@@H](O)c2ccccc2)CC1 | {
"ESOL (logS)": -5.5677528,
"LogP": 1.9117999999999997,
"Molecular Weight": 305.3740000000001,
"QED": 0.8629995909384152
} | C17H23NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])(C)CC1', '[1*]C(=O)[C@H]([8*])O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([8*])O', '[5*]N1CCC([15*])(C)CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])(C)CC1', ['6', '15']], ['[1*]C(=O)[C@H]([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CC(CC1CCCC1)C(=O)NCC(O)c1c(F)cccc1F | {
"ESOL (logS)": -8.044910400000001,
"LogP": 3.3308000000000018,
"Molecular Weight": 311.372,
"QED": 0.8463994897677477
} | C17H23F2NO2 | ['[1*]C(=O)C(C)C[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(C)C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*]CC([8*])O', '[16*]c1c(F)cccc1F', ['8', '16']]] |
NC1CC(n2cc(Br)c(=O)[nH]c2=O)OC1CO | {
"ESOL (logS)": -1.9348252000000001,
"LogP": -1.0938000000000003,
"Molecular Weight": 306.11600000000004,
"QED": 0.6426601150020673
} | C9H12BrN3O4 | ['[13*]C1CC(N)C([13*])O1', '[9*]n1cc(Br)c(=O)[nH]c1=O', '[8*]CO'] | [['[8*]CO', '[13*]C1CC(N)C([13*])O1', ['8', '13']], ['[9*]n1cc(Br)c(=O)[nH]c1=O', '[13*]C1CC(N)C([13*])O1', ['9', '13']]] |
CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@H]3CCOc4ccccc43)CN2C1 | {
"ESOL (logS)": -11.003431400000004,
"LogP": 2.2348000000000026,
"Molecular Weight": 605.7270000000002,
"QED": 0.3960371614891934
} | C31H45F2N5O5 | ['[4*]CC', '[3*]O[3*]', '[5*]N1C[C@H]2C[C@@H]([15*])CN2C[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]NC', '[15*]C1CCC(F)(F)CC1', '[1*]C([6*])=O', '[5*]N[C@H]1CCOc2ccccc21'] | [['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N1C[C@H]2C[C@@H]([15*])CN2C[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[C@H]1CCOc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N1C[C@H]2C[C@@H]([15*])CN2C[C@H]1[13*]', ['3', '15']], ['[1*]C(... |
Cc1nc(-c2ccc(OC(=O)C(C)OCC3CCCO3)cc2)no1 | {
"ESOL (logS)": -7.4753548,
"LogP": 2.5345200000000006,
"Molecular Weight": 332.356,
"QED": 0.5934476812328037
} | C17H20N2O5 | ['[14*]c1noc(C)n1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[14*]c1noc(C)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(-c2ncccn2)c(C(=O)N2[C@H]3CC[C@@H]2[C@@H](COc2ccccn2)C3)n1 | {
"ESOL (logS)": -7.721009600000002,
"LogP": 3.3141200000000017,
"Molecular Weight": 401.47000000000014,
"QED": 0.6524295408866421
} | C23H23N5O2 | ['[14*]c1nc(C)ccc1[16*]', '[14*]c1ncccn1', '[1*]C([6*])=O', '[5*]N1[C@H]2CC[C@@H]1[C@@H]([15*])C2', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1[C@H]2CC[C@@H]1[C@@H]([15*])C2', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C)ccc1[16*]', ['6', '14']], ['[4*]C[8*]', '[5*]N1[C@H]2CC[C@@H]1[C@@H]([15*])C2', ['8', '15']], ['[14*]c1ncccn1', '[14*]c1nc(C)ccc1[16... |
O=C(NC(=O)N(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl | {
"ESOL (logS)": -8.514998000000002,
"LogP": 5.1304000000000025,
"Molecular Weight": 464.33000000000015,
"QED": 0.5597406292615004
} | C20H15Cl2N3O4S | ['[1*]C([1*])=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1', '[12*]S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1... |
O=C1CSC(c2ccccc2)N1c1nnc(C23CC4CC(CC(C4)C2)C3)s1 | {
"ESOL (logS)": -7.209162800000004,
"LogP": 4.784500000000005,
"Molecular Weight": 397.56900000000024,
"QED": 0.7473597933573558
} | C21H23N3OS2 | ['[10*]N1C(=O)CSC1[13*]', '[16*]c1ccccc1', '[14*]c1nnc([14*])s1', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[10*]N1C(=O)CSC1[13*]', '[14*]c1nnc([14*])s1', ['10', '14']], ['[10*]N1C(=O)CSC1[13*]', '[16*]c1ccccc1', ['13', '16']], ['[14*]c1nnc([14*])s1', '[15*]C12CC3CC(CC(C3)C1)C2', ['14', '15']]] |
CC1(C)Cc2c(O)ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c2O1 | {
"ESOL (logS)": -10.163904200000005,
"LogP": 6.507900000000006,
"Molecular Weight": 470.9560000000002,
"QED": 0.26659705223003016
} | C28H23ClN2O3 | ['[16*]c1ccc(O)c2c1OC(C)(C)C2', '[6*]C(=O)C=[7*]', '[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccc(O)c2c1OC(C)(C)C2', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1cn([9*])nc1[14*]', ['7', '7']], ['[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[7*]=Cc1cn([9*])nc1[14*]', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(CN5CC(O)C5)cccc4n3)c(C)c12 | {
"ESOL (logS)": -10.319005000000004,
"LogP": 4.535720000000004,
"Molecular Weight": 489.59700000000026,
"QED": 0.3706304854128525
} | C27H27N3O4S | ['[3*]OC', '[4*]C[8*]', '[14*]c1sc2c([16*])ccc([16*])c2c1C', '[6*]C(C)=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc2c([16*])cccc2n1', '[4*]C[8*]', '[5*]N1CC(O)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CC(O)C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2c([16*])cccc2n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c([16*])ccc([16*])c2c1C', ['6', '14']], ['[6*]C(C)=O', '[14*]c1sc2c([16*])ccc([16*])c2c1C', ['6', '16']], [... |
COC(=O)c1cc(CN(C)C(=O)C2CCCCC2)oc1C | {
"ESOL (logS)": -6.190242200000001,
"LogP": 2.9133200000000015,
"Molecular Weight": 293.363,
"QED": 0.8008451797240622
} | C16H23NO4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])c(C)o1', ['8', '14']]] |
CCOc1ccccc1N1CC(C(=O)NC2CCCCCC2)CC1=O | {
"ESOL (logS)": -7.476257000000004,
"LogP": 3.2772000000000023,
"Molecular Weight": 344.4550000000002,
"QED": 0.8341171189611829
} | C20H28N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
COc1ccc2ccc(=O)oc2c1C(=O)/C=C/c1cccs1 | {
"ESOL (logS)": -6.774841200000001,
"LogP": 3.7592000000000025,
"Molecular Weight": 312.34599999999995,
"QED": 0.4180023791383104
} | C17H12O4S | ['[3*]OC', '[16*]c1ccc2ccc(=O)oc2c1[16*]', '[6*]C(=O)C=[7*]', '[7*]=Cc1cccs1'] | [['[3*]OC', '[16*]c1ccc2ccc(=O)oc2c1[16*]', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc2ccc(=O)oc2c1[16*]', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1cccs1', ['7', '7']]] |
COc1ccccc1NC(=O)CCn1cnc2c(cnn2C)c1=O | {
"ESOL (logS)": -5.776994800000001,
"LogP": 1.1673999999999998,
"Molecular Weight": 327.34400000000005,
"QED": 0.759354267011503
} | C16H17N5O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1cnc2c(cnn2C)c1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2c(cnn2C)c1=O', ['8', '9']]] |
COc1ccsc1S(=O)(=O)N(C)CCc1ccccn1 | {
"ESOL (logS)": -7.156366199999999,
"LogP": 2.0149,
"Molecular Weight": 312.416,
"QED": 0.818543223918652
} | C13H16N2O3S2 | ['[3*]OC', '[12*]S(=O)(=O)c1sccc1[16*]', '[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[3*]OC', '[12*]S(=O)(=O)c1sccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1sccc1[16*]', ['5', '12']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12 | {
"ESOL (logS)": -7.660414000000003,
"LogP": 3.1152000000000015,
"Molecular Weight": 454.4900000000001,
"QED": 0.4215065632501391
} | C25H22N6O3 | ['[3*]OC', '[9*]n1c([14*])cc2cccc([16*])c2c1=O', '[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c(N)nn2cccnc12', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[9*]n1c([14*])cc2cccc([16*])c2c1=O', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(N)nn2cccnc12', ['6', '16']], ['[4*][C@H]([8*])C', '[9*]n1c([14*])cc2cccc([16*])c2c1=O', ['8', '14']], ['[9*]n1c([14*])cc2cccc([16*])c2c1=... |
CCOc1ccc(NC(=O)c2scnc2C2CC2)cn1 | {
"ESOL (logS)": -6.8699270000000014,
"LogP": 3.0665000000000013,
"Molecular Weight": 289.36,
"QED": 0.9184316445542845
} | C14H15N3O2S | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
COc1cc2ncc3c(c2cc1OCc1ccncc1)n(-c1ccc(C#N)cc1F)c(=O)n3C | {
"ESOL (logS)": -8.274375200000001,
"LogP": 3.8707800000000026,
"Molecular Weight": 455.4490000000002,
"QED": 0.3993290631433462
} | C25H18FN5O3 | ['[3*]OC', '[9*]n1c(=O)n(C)c2cnc3cc([16*])c([16*])cc3c21', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccncc1', '[16*]c1ccc(C#N)cc1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[9*]n1c(=O)n(C)c2cnc3cc([16*])c([16*])cc3c21', ['3', '16']], ['[3*]O[3*]', '[9*]n1c(=O)n(C)c2cnc3cc([16*])c([16*])cc3c21', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[9*]n1c(=O)n(C)c2cnc3cc([16*])c([16*])cc3c21', '[16*]c1ccc(C#N)cc1F', ['9', '16']]] |
CCCNC(=O)CNc1ccc(C(=O)NC(C)(C)C)cc1 | {
"ESOL (logS)": -7.047038999999999,
"LogP": 2.1529999999999987,
"Molecular Weight": 291.39500000000004,
"QED": 0.7519142337935236
} | C16H25N3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16'... |
COCCNC(=O)C1CCN(c2nc(C)nc3oc(C)c(C)c23)CC1 | {
"ESOL (logS)": -6.565920000000001,
"LogP": 2.1270599999999993,
"Molecular Weight": 346.43100000000015,
"QED": 0.8355454506076276
} | C18H26N4O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc(C)nc2oc(C)c(C)c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc(C)nc2oc(C)c(C)c12', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CN1CCN(C(=O)c2c(O)c3cccc4c3n(c2=O)CC4)CC1.Cl | {
"ESOL (logS)": -3.028609600000001,
"LogP": 1.0726,
"Molecular Weight": 349.81800000000015,
"QED": 0.8361613736748877
} | C17H20ClN3O3 | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[16*]c1c(O)c2cccc3c2n(c1=O)CC3', 'Cl'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(O)c2cccc3c2n(c1=O)CC3', ['6', '16']]] |
COc1ccc(C(C#N)CC(=O)NC2CC2)cc1F | {
"ESOL (logS)": -6.231574200000001,
"LogP": 2.1101799999999997,
"Molecular Weight": 262.284,
"QED": 0.8835932363724415
} | C14H15FN2O2 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C(=O)CC([8*])C#N', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)CC([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C(=O)CC([8*])C#N', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
COc1ccc2cc(CNC(=O)NC(C)C3CCCO3)ccc2c1 | {
"ESOL (logS)": -7.271667400000002,
"LogP": 3.2151000000000014,
"Molecular Weight": 328.4120000000001,
"QED": 0.8858514422574051
} | C19H24N2O3 | ['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[13*]C1CCCO1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc2cc([16*])ccc2c1', ['... |
CN(C(=O)COC(=O)C1CSC2(C)CCC(=O)N12)c1ccccc1 | {
"ESOL (logS)": -5.6675868,
"LogP": 1.6465999999999994,
"Molecular Weight": 348.42400000000004,
"QED": 0.7741859661709448
} | C17H20N2O4S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[13*]C1CSC2(C)CCC(=O)N12', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CSC2(C)CCC(=O)N12', ['6', '13']]] |
COc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)n2)cc1 | {
"ESOL (logS)": -8.576543400000002,
"LogP": 3.007100000000001,
"Molecular Weight": 472.59200000000027,
"QED": 0.5930611111636626
} | C22H24N4O4S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c... |
CC(=O)Nc1ccc(NC(=O)CSc2nc(C)cc(C)n2)cc1C | {
"ESOL (logS)": -7.160895800000001,
"LogP": 3.0910600000000015,
"Molecular Weight": 344.44000000000005,
"QED": 0.6430863909870754
} | C17H20N4O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)cc(C)n1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)n1', ['11', '14']]] |
CCOC(=O)c1[nH]c(CSc2nnnn2-c2ccccc2C)c(C(=O)OCC)c1C | {
"ESOL (logS)": -9.812264600000002,
"LogP": 3.2529400000000024,
"Molecular Weight": 429.5020000000003,
"QED": 0.4289239159953116
} | C20H23N5O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c([14*])c(C)c1[16*]', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1[nH]c([14*])c(C)c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c([14*])c(C)c1[16*... |
C=Cn1cc(CN(Cc2cccnc2)Cc2ccccc2F)c(C)n1 | {
"ESOL (logS)": -9.379734400000004,
"LogP": 4.028520000000004,
"Molecular Weight": 336.4140000000001,
"QED": 0.6531574867073863
} | C20H21FN4 | ['[16*]c1cn(C=C)nc1C', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cn(C=C)nc1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
O=C(NNC(=O)c1ccccc1O)Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(O)cc1 | {
"ESOL (logS)": -6.086120000000002,
"LogP": 3.165800000000001,
"Molecular Weight": 455.43000000000023,
"QED": 0.22952606461772623
} | C24H17N5O5 | ['[1*]C(=O)NNC([6*])=O', '[16*]c1ccccc1O', '[5*]N[5*]', '[14*]c1[nH]nc2c1C(=O)c1c([16*])cccc1-2', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)NNC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1[nH]nc2c1C(=O)c1c([16*])cccc1-2', ['5', '16']], ['[1*]C(=O)NNC([6*])=O', '[16*]c1ccccc1O', ['6', '16']], ['[14*]c1[nH]nc2c1C(=O)c1c([16*])cccc1-2', '[16*]c1ccc(O)cc1', ['14', '16']]] |
CNC(=O)O/N=C/C(C)(C)SC | {
"ESOL (logS)": -3.8356355999999994,
"LogP": 1.4698,
"Molecular Weight": 190.26799999999997,
"QED": 0.41630457537595433
} | C7H14N2O2S | ['[5*]NC', '[1*]C([1*])=O', '[3*]O/N=C/C([4*])(C)C', '[11*]SC'] | [['[1*]C([1*])=O', '[3*]O/N=C/C([4*])(C)C', ['1', '3']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[3*]O/N=C/C([4*])(C)C', '[11*]SC', ['4', '11']]] |
Cn1cccc1-c1csc(NC(=O)CC2CCCO2)n1 | {
"ESOL (logS)": -5.883937200000001,
"LogP": 2.656200000000001,
"Molecular Weight": 291.37600000000003,
"QED": 0.9418884001043656
} | C14H17N3O2S | ['[14*]c1cccn1C', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[14*]c1cccn1C', '[14*]c1csc([14*])n1', ['14', '14']]] |
Cc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)s1 | {
"ESOL (logS)": -10.271698800000003,
"LogP": 3.807920000000003,
"Molecular Weight": 436.5660000000001,
"QED": 0.42290350869051435
} | C21H20N6OS2 | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc... |
CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)[C@@H](C)O | {
"ESOL (logS)": -49.92890180000003,
"LogP": -3.420499999999952,
"Molecular Weight": 1744.1640000000002,
"QED": 0.024475326041662124
} | C84H138N22O18 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[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[8*]', '[5*]N[5*]... |
S=C(SCSC(=S)N1CCOCC1)N1CCOCC1 | {
"ESOL (logS)": -4.059014000000001,
"LogP": 1.6445,
"Molecular Weight": 338.54500000000013,
"QED": 0.5535845316588947
} | C11H18N2O2S4 | ['S=C(SCSC(=S)N1CCOCC1)N1CCOCC1'] | [] |
COc1ccccc1-n1nnnc1SC(C)c1nc(C(C)C)no1 | {
"ESOL (logS)": -7.743057200000001,
"LogP": 3.0306000000000015,
"Molecular Weight": 346.4160000000001,
"QED": 0.6289540655747948
} | C15H18N6O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1[16*]', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CC(=O)Nc1ccc(Nc2cc3c(cn2)cc(-c2cccnc2)n3Cc2ccccc2)cc1 | {
"ESOL (logS)": -10.190411000000003,
"LogP": 5.848600000000004,
"Molecular Weight": 433.5150000000001,
"QED": 0.35240326537727773
} | C27H23N5O | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[9*]n1c([14*])cc2cnc([14*])cc21', '[16*]c1cccnc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c([14*])cc2cnc([14*])cc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1c([14*])cc2cnc([14*])cc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9... |
Cl.OC(CNCCCSc1ccccc1)COc1ccccc1 | {
"ESOL (logS)": -11.318936000000003,
"LogP": 3.6201000000000025,
"Molecular Weight": 353.91500000000013,
"QED": 0.5053845583504445
} | C18H24ClNO2S | ['Cl', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[11*]S[11*]', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
NC(=O)/C(=C\c1ccccc1)n1c(-c2ccco2)nc2ccccc21 | {
"ESOL (logS)": -6.893236800000001,
"LogP": 3.7797000000000027,
"Molecular Weight": 329.35900000000004,
"QED": 0.5790305196865243
} | C20H15N3O2 | ['[7*]=C(C(N)=O)n1c([14*])nc2ccccc21', '[7*]=Cc1ccccc1', '[14*]c1ccco1'] | [['[7*]=C(C(N)=O)n1c([14*])nc2ccccc21', '[7*]=Cc1ccccc1', ['7', '7']], ['[7*]=C(C(N)=O)n1c([14*])nc2ccccc21', '[14*]c1ccco1', ['14', '14']]] |
CCN(CC)c1nc(Nc2ccccc2)nc(Oc2ccc(O)nn2)n1 | {
"ESOL (logS)": -8.217052200000001,
"LogP": 2.7493000000000003,
"Molecular Weight": 353.3860000000001,
"QED": 0.6622215164682028
} | C17H19N7O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1', '[3*]O[3*]', '[14*]c1ccc(O)nn1'] | [['[3*]O[3*]', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1ccc(O)nn1', ['3', '14']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['... |
Cn1nc(-c2ccc(C(F)(F)F)cc2)c2c1CCNC2 | {
"ESOL (logS)": -3.7934502000000005,
"LogP": 2.7516000000000007,
"Molecular Weight": 281.28099999999995,
"QED": 0.8707665764274769
} | C14H14F3N3 | ['[14*]c1nn(C)c2c1CNCC2', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nn(C)c2c1CNCC2', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCCS(=O)(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1 | {
"ESOL (logS)": -11.941308600000003,
"LogP": 5.3338000000000045,
"Molecular Weight": 497.58300000000014,
"QED": 0.5357723426836634
} | C24H30F3N3O3S | ['[12*]S(=O)(=O)CCCC', '[5*]N1CCC([15*])CC1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*... |
Cc1ccccc1-c1nn(-c2ccc(N)cc2)cc1CNCCN1CCN(C)CC1 | {
"ESOL (logS)": -8.743444000000002,
"LogP": 2.7669200000000007,
"Molecular Weight": 404.5620000000003,
"QED": 0.4683676683649638
} | C24H32N6 | ['[16*]c1ccccc1C', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(N)cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN(C)CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(N)cc1', ['9', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1C', ['14', '16']]] |
Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(Cl)cc2)c2c(n1CC(=O)O)CCNC2=O | {
"ESOL (logS)": -8.794022600000002,
"LogP": 3.244020000000001,
"Molecular Weight": 472.9500000000003,
"QED": 0.5725684444853445
} | C23H21ClN2O5S | ['[9*]n1c(C)c([16*])c2c1CCNC2=O', '[8*]C[8*]', '[16*]c1ccccc1S(=O)(=O)c1ccc(Cl)cc1', '[8*]CC(=O)O'] | [['[8*]CC(=O)O', '[9*]n1c(C)c([16*])c2c1CCNC2=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c2c1CCNC2=O', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1S(=O)(=O)c1ccc(Cl)cc1', ['8', '16']]] |
Cc1nc(C(F)(F)F)nc(Nc2ccc(N=Nc3ccccc3)cc2)c1C#N | {
"ESOL (logS)": -8.384298800000003,
"LogP": 5.834500000000003,
"Molecular Weight": 382.3490000000001,
"QED": 0.5748726221468402
} | C19H13F3N6 | ['[14*]c1nc([14*])c(C#N)c(C)n1', '[8*]C(F)(F)F', '[5*]N[5*]', '[16*]c1ccc(N=Nc2ccccc2)cc1'] | [['[5*]N[5*]', '[14*]c1nc([14*])c(C#N)c(C)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(N=Nc2ccccc2)cc1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1nc([14*])c(C#N)c(C)n1', ['8', '14']]] |
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CC=C(c2ccccc2)CC1 | {
"ESOL (logS)": -5.2342772,
"LogP": 2.0056999999999996,
"Molecular Weight": 361.4010000000001,
"QED": 0.7753522139572003
} | C21H19N3O3 | ['[1*]C(=O)C[8*]', '[9*]n1[nH]c(=O)c2ccccc2c1=O', '[5*]N1CC=C(c2ccccc2)CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CC=C(c2ccccc2)CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1[nH]c(=O)c2ccccc2c1=O', ['8', '9']]] |
CCC1CCC(NC(=O)CCc2cnn(C)c2)CC1 | {
"ESOL (logS)": -6.444738000000001,
"LogP": 2.4377000000000004,
"Molecular Weight": 263.385,
"QED": 0.8866311493014042
} | C15H25N3O | ['[8*]CC', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[8*]CC', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
COCC1(C(=O)N(C)C(C)Cc2ccccc2OC)CCC1 | {
"ESOL (logS)": -8.543410600000001,
"LogP": 2.901300000000001,
"Molecular Weight": 305.4180000000001,
"QED": 0.7772972893178735
} | C18H27NO3 | ['[3*]OC', '[4*]C[8*]', '[15*]C1([15*])CCC1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C(C)C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C(C)C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[4*]C(C)C[8*]', '[16*]c1ccccc1[16*]... |
Cc1cccc(NC(=O)Cn2cnc3cc4c(cc32)OCCCO4)c1 | {
"ESOL (logS)": -5.736923400000002,
"LogP": 3.1447200000000013,
"Molecular Weight": 337.3790000000002,
"QED": 0.7972703834549161
} | C19H19N3O3 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2cc3c(cc21)OCCCO3'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2cc3c(cc21)OCCCO3', ['8', '9']]] |
Oc1ccc(F)cc1-c1cnc[nH]1 | {
"ESOL (logS)": -2.6311112000000003,
"LogP": 1.9213999999999996,
"Molecular Weight": 178.16600000000003,
"QED": 0.7003898375560991
} | C9H7FN2O | ['[16*]c1cc(F)ccc1O', '[14*]c1cnc[nH]1'] | [['[14*]c1cnc[nH]1', '[16*]c1cc(F)ccc1O', ['14', '16']]] |
CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)c1cnc2onc(C)c2c1 | {
"ESOL (logS)": -7.4301514000000015,
"LogP": 4.329620000000003,
"Molecular Weight": 349.434,
"QED": 0.7032952726871834
} | C21H23N3O2 | ['[8*]C([8*])CC', '[16*]c1ccccc1', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([6*])=O', '[16*]c1cnc2onc(C)c2c1'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2onc(C)c2c1', ['6', '16']], ['[8*]C([8*])CC', '[5*]N1CCC[C@@H]1[13*]', ['8', '13']], ['[8*]C([8*])CC', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 | {
"ESOL (logS)": -5.968400800000001,
"LogP": 3.9642000000000017,
"Molecular Weight": 400.15400000000005,
"QED": 0.6115057062337922
} | C15H9BrF3N3O2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([14*])n2nc([14*])cc2n1', '[16*]c1ccc(Br)cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n2nc([14*])cc2n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])n2nc([14*])cc2n1', ['8', '14']], ['[14*]c1cc([14*])n2nc([14*])cc2n1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
O=C(Cc1ccccc1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 | {
"ESOL (logS)": -7.537477800000002,
"LogP": 3.8168000000000024,
"Molecular Weight": 429.49900000000014,
"QED": 0.49503712355763263
} | C25H24FN5O | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N1CCCN([5*])CC1', '[14*]c1ccn2cc([14*])nc2n1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[14*]c1ccn2cc([14*])nc2n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1ccn2cc([14*])nc2n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c3nccs3)C(=O)C2)cc1 | {
"ESOL (logS)": -11.043888400000004,
"LogP": -0.6442999999999954,
"Molecular Weight": 578.6770000000002,
"QED": 0.10896841632018872
} | C23H30N8O6S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCN([10*])C(=O)C1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(CCCN=C(N)N)C([6*])=O', '[14*]c1nccs1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(CCCN=C(N)N)C([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([10*])C(=O)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]C(CCCN=C(N)N)C([6*])=O', '[14*]c1n... |
COc1ccc(OC)c(N2CC(C(N)=O)CC2=O)c1 | {
"ESOL (logS)": -4.450002199999999,
"LogP": 0.5419999999999999,
"Molecular Weight": 264.28099999999995,
"QED": 0.8602241878291454
} | C13H16N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[10*]N1CC([15*])CC1=O', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(N)=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']]] |
O=C(CCn1cnc2ccccc2c1=O)NC1CCCC1 | {
"ESOL (logS)": -5.4017534000000005,
"LogP": 1.8453999999999997,
"Molecular Weight": 285.3470000000001,
"QED": 0.9320329658591496
} | C16H19N3O2 | ['[1*]C(=O)CC[8*]', '[9*]n1cnc2ccccc2c1=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
O=C(O)C1CCC(CNCc2ccccc2Cl)CC1 | {
"ESOL (logS)": -7.115032600000002,
"LogP": 3.3206000000000024,
"Molecular Weight": 281.7830000000001,
"QED": 0.8703723430794382
} | C15H20ClNO2 | ['[6*]C(=O)O', '[15*]C1CCC([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[15*]C1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CN(CCC#N)C(=O)C1CCCCN1C(=O)c1cccs1 | {
"ESOL (logS)": -5.761873,
"LogP": 2.1148800000000003,
"Molecular Weight": 305.40299999999996,
"QED": 0.8555668440581902
} | C15H19N3O2S | ['[5*]N([5*])C', '[4*]CCC#N', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
C[C@@H]([NH2+]CC1(N2CCCCC2)CCOCC1)c1ccc(F)cc1N(C)C | {
"ESOL (logS)": -7.883335799999999,
"LogP": 2.5512000000000006,
"Molecular Weight": 364.529,
"QED": 0.8419684186251035
} | C21H35FN3O+ | ['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[5*]N1CCCCC1', '[16*]c1ccc(F)cc1[16*]', '[5*]N(C)C'] | [['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[15*]C1([15*])CCOCC1', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[4*][C@@H]([8*])C', '[16*]c1ccc(F)cc1[16*]', ['8', '16']]] |
CC(=O)N1CCOC[C@@H]1COc1cc(Cl)c(-c2nnc(-c3cc(C)nc(NC(C)C)c3)s2)cc1F | {
"ESOL (logS)": -10.683270600000004,
"LogP": 4.814420000000005,
"Molecular Weight": 520.0300000000002,
"QED": 0.47859124414219095
} | C24H27ClFN5O3S | ['[1*]C(C)=O', '[5*]N1CCOC[C@@H]1[13*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc(Cl)c([16*])cc1F', '[14*]c1nnc([14*])s1', '[14*]c1cc([16*])cc(C)n1', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(C)=O', '[5*]N1CCOC[C@@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)c([16*])cc1F', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])cc(C)n1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCOC[C@@H]1[13*]', ['8', '13']], ['[14*]c1nnc([14*])... |
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