smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(COC(=O)C2CCOCC2)cc1 | {
"ESOL (logS)": -5.4517728,
"LogP": 2.165,
"Molecular Weight": 250.29399999999995,
"QED": 0.7681370244292436
} | C14H18O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(C)C(=O)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1 | {
"ESOL (logS)": -7.887148200000002,
"LogP": 4.031500000000003,
"Molecular Weight": 323.436,
"QED": 0.9019175450665844
} | C21H25NO2 | ['[1*]C(=O)C(C)C', '[5*]N[C@@H]1c2ccccc2CC[C@@H]1[15*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)C', '[5*]N[C@@H]1c2ccccc2CC[C@@H]1[15*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N[C@@H]1c2ccccc2CC[C@@H]1[15*]', ['3', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCc1ccc(OCC(=O)NC(C)C(=O)OC)cc1 | {
"ESOL (logS)": -6.417380799999999,
"LogP": 1.3054999999999994,
"Molecular Weight": 265.30899999999997,
"QED": 0.7875135736939083
} | C14H19NO4 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]OC'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccnc(NC(=O)C2CNc3ccccc3O2)c1 | {
"ESOL (logS)": -3.9807054,
"LogP": 2.20162,
"Molecular Weight": 269.30400000000003,
"QED": 0.8769967546065742
} | C15H15N3O2 | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CNc2ccccc2O1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1CNc2ccccc2O1', ['6', '13']]] |
Cn1c(C2CC2)nc2cc(NC(=O)c3cc(F)c(F)cc3F)ccc21 | {
"ESOL (logS)": -6.532797800000001,
"LogP": 4.120300000000002,
"Molecular Weight": 345.32400000000007,
"QED": 0.726042472248052
} | C18H14F3N3O | ['[14*]c1nc2cc([16*])ccc2n1C', '[15*]C1CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)c(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2n1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)c(F)cc1F', ['6', '16']], ['[14*]c1nc2cc([16*])ccc2n1C', '[15*]C1CC1', ['14', '15']]] |
Cc1ccccc1C(=O)N1CCC(OCc2ccccc2F)CC1 | {
"ESOL (logS)": -7.189851400000003,
"LogP": 3.9555200000000035,
"Molecular Weight": 327.39900000000006,
"QED": 0.8506590921451682
} | C20H22FNO2 | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
O=C(Cc1noc2ccccc12)NCc1nc2ccccc2[nH]1 | {
"ESOL (logS)": -5.917904999999999,
"LogP": 2.5629999999999997,
"Molecular Weight": 306.325,
"QED": 0.606702590474974
} | C17H14N4O2 | ['[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)c(C(=O)NOCCO)c2C1 | {
"ESOL (logS)": -8.9436066,
"LogP": 3.201200000000001,
"Molecular Weight": 533.3630000000002,
"QED": 0.2598897367027509
} | C19H21FIN3O4S | ['[14*]c1sc2c(c1[16*])CC(C)(C)CNC2=O', '[5*]N[5*]', '[16*]c1ccc(I)cc1F', '[3*]ONC([6*])=O', '[4*]CCO'] | [['[3*]ONC([6*])=O', '[4*]CCO', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CC(C)(C)CNC2=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(I)cc1F', ['5', '16']], ['[3*]ONC([6*])=O', '[14*]c1sc2c(c1[16*])CC(C)(C)CNC2=O', ['6', '16']]] |
CCCOc1ccc(CNC(=O)C2CCN(C(C)=O)CC2)cc1OC | {
"ESOL (logS)": -8.3363276,
"LogP": 2.3587,
"Molecular Weight": 348.4430000000001,
"QED": 0.8212993043421386
} | C19H28N2O4 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([1... |
O=c1c(Oc2ccc(F)cc2Br)nccn1C1CC1 | {
"ESOL (logS)": -5.873272400000001,
"LogP": 3.272100000000002,
"Molecular Weight": 325.1370000000001,
"QED": 0.8698901529039774
} | C13H10BrFN2O2 | ['[9*]n1ccnc([14*])c1=O', '[3*]O[3*]', '[16*]c1ccc(F)cc1Br', '[15*]C1CC1'] | [['[3*]O[3*]', '[9*]n1ccnc([14*])c1=O', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1Br', ['3', '16']], ['[9*]n1ccnc([14*])c1=O', '[15*]C1CC1', ['9', '15']]] |
COc1ccc(S(=O)(=O)Oc2ccc3c(c2)CCC3)cc1 | {
"ESOL (logS)": -6.282583400000001,
"LogP": 2.9516000000000018,
"Molecular Weight": 304.3670000000001,
"QED": 0.8149666305733432
} | C16H16O4S | ['[3*]OC', '[3*]OS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc2c(c1)CCC2'] | [['[3*]OC', '[3*]OS(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[3*]OS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc2c(c1)CCC2', ['3', '16']]] |
Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4ccncc4)CC[C@H]23)cs1 | {
"ESOL (logS)": -9.657246200000001,
"LogP": 1.3884000000000005,
"Molecular Weight": 506.5410000000002,
"QED": 0.19755401560306832
} | C20H19FN6O5S2 | ['[1*]C(=O)/C(=N/O[3*])c1csc(N)n1', '[4*]CCF', '[5*]N[5*]', '[11*]SC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2CC1', '[16*]c1ccncc1'] | [['[1*]C(=O)/C(=N/O[3*])c1csc(N)n1', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)/C(=N/O[3*])c1csc(N)n1', '[4*]CCF', ['3', '4']], ['[5*]N[5*]', '[11*]SC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2CC1', ['5', '15']], ['[11*]SC1=C(C(=O)O)N2C(=O)[C@@H]([15*])[C@H]2CC1', '[16*]c1ccncc1', ['11', '16']]] |
CCC1(CC)C(=O)N(Cc2ccccc2)C1=O | {
"ESOL (logS)": -5.589963000000001,
"LogP": 2.3618000000000006,
"Molecular Weight": 231.29500000000002,
"QED": 0.5889822908176595
} | C14H17NO2 | ['[8*]CC', '[10*]N1C(=O)C([15*])([15*])C1=O', '[8*]CC', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1C(=O)C([15*])([15*])C1=O', ['8', '10']], ['[8*]CC', '[10*]N1C(=O)C([15*])([15*])C1=O', ['8', '15']], ['[8*]CC', '[10*]N1C(=O)C([15*])([15*])C1=O', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(N2CC(NC(=O)c3ccc4nn(C)c(C)c4n3)C2)c(Cl)cn1 | {
"ESOL (logS)": -5.9003882,
"LogP": 1.9523199999999998,
"Molecular Weight": 386.84300000000013,
"QED": 0.7373109643938262
} | C18H19ClN6O2 | ['[3*]OC', '[14*]c1cc([16*])c(Cl)cn1', '[5*]N1CC([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2nn(C)c(C)c2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])c(Cl)cn1', ['3', '14']], ['[5*]N1CC([15*])C1', '[14*]c1cc([16*])c(Cl)cn1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc2nn(C)c(C)c2n1', ['6', '14']]] |
Cc1nc(C(F)(F)F)n2nc(CCc3nc(N4CCCC4)nn3C)nc2c1C | {
"ESOL (logS)": -6.149830200000001,
"LogP": 2.27384,
"Molecular Weight": 394.4050000000002,
"QED": 0.6757503717512763
} | C17H21F3N8 | ['[14*]c1nc2c(C)c(C)nc([14*])n2n1', '[8*]C(F)(F)F', '[8*]CC[8*]', '[14*]c1nc([14*])n(C)n1', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[14*]c1nc([14*])n(C)n1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1nc2c(C)c(C)nc([14*])n2n1', ['8', '14']], ['[8*]CC[8*]', '[14*]c1nc2c(C)c(C)nc([14*])n2n1', ['8', '14']], ['[8*]CC[8*]', '[14*]c1nc([14*])n(C)n1', ['8', '14']]] |
CCC(C(=O)Nc1ccccc1F)n1c(C)cc(C)nc1=O | {
"ESOL (logS)": -5.981784600000001,
"LogP": 2.5890400000000007,
"Molecular Weight": 303.33700000000005,
"QED": 0.9439255499488678
} | C16H18FN3O2 | ['[1*]C(=O)C([8*])CC', '[5*]N[5*]', '[16*]c1ccccc1F', '[9*]n1c(C)cc(C)nc1=O'] | [['[1*]C(=O)C([8*])CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C(=O)C([8*])CC', '[9*]n1c(C)cc(C)nc1=O', ['8', '9']]] |
COc1cc(NC(=O)[C@@H](C)OC)ccc1S(=O)(=O)N1CCCC1 | {
"ESOL (logS)": -6.922438400000001,
"LogP": 1.4530999999999998,
"Molecular Weight": 342.4170000000002,
"QED": 0.8457371260887689
} | C15H22N2O5S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[3*]OC', '[5*]N1CCCC1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)[C@H]([4*])C', ['3', '4']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', ['3', '16']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', ['5', '16']]] |
Cc1cc(OC(=O)c2ccccc2)n(CCC#N)n1 | {
"ESOL (logS)": -5.5170894,
"LogP": 2.3244,
"Molecular Weight": 255.277,
"QED": 0.7861344676146805
} | C14H13N3O2 | ['[9*]n1nc(C)cc1[14*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[8*]CCC#N'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[9*]n1nc(C)cc1[14*]', ['3', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CCC#N', '[9*]n1nc(C)cc1[14*]', ['8', '9']]] |
CCOC(=O)c1cn2cc(C(F)(F)F)ccc2n1 | {
"ESOL (logS)": -4.250607800000001,
"LogP": 2.5298000000000007,
"Molecular Weight": 258.19899999999996,
"QED": 0.7772870950428207
} | C11H9F3N2O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cn2cc([16*])ccc2n1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cn2cc([16*])ccc2n1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1cn2cc([16*])ccc2n1', ['8', '16']]] |
COCCc1nc(N)cc(Nc2ccc(F)cc2)n1 | {
"ESOL (logS)": -6.0463376,
"LogP": 2.1304,
"Molecular Weight": 262.288,
"QED": 0.8631690310021487
} | C13H15FN4O | ['[3*]OC', '[4*]CC[8*]', '[14*]c1cc(N)nc([14*])n1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc(N)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]CC[8*]', '[14*]c1cc(N)nc([14*])n1', ['8', '14']]] |
Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)cn2C)cc1 | {
"ESOL (logS)": -7.074078400000001,
"LogP": 2.4381200000000005,
"Molecular Weight": 375.4940000000002,
"QED": 0.8724670155547948
} | C19H25N3O3S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1cccc(C)c1NC(=O)NCCNC(=O)c1ccco1 | {
"ESOL (logS)": -6.554547400000001,
"LogP": 2.44794,
"Molecular Weight": 301.346,
"QED": 0.7417216656599578
} | C16H19N3O3 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CC1CN(CC(=O)Nc2ccc(F)c(F)c2)CC(C)O1 | {
"ESOL (logS)": -4.826572199999999,
"LogP": 2.0124999999999997,
"Molecular Weight": 284.306,
"QED": 0.9229363488893321
} | C14H18F2N2O2 | ['[5*]N1CC(C)OC(C)C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC(C)OC(C)C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']]] |
CNc1cc(-c2ccc(OC)c(Cl)c2)nc(C)n1 | {
"ESOL (logS)": -5.3532172000000005,
"LogP": 3.1557200000000014,
"Molecular Weight": 263.72799999999995,
"QED": 0.9240930032793667
} | C13H14ClN3O | ['[5*]NC', '[14*]c1cc([14*])nc(C)n1', '[16*]c1ccc([16*])c(Cl)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]NC', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[14*]c1cc([14*])nc(C)n1', '[16*]c1ccc([16*])c(Cl)c1', ['14', '16']]] |
O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)cc1 | {
"ESOL (logS)": -9.395691000000005,
"LogP": 0.7558000000000018,
"Molecular Weight": 528.6350000000004,
"QED": 0.31986848995231043
} | C25H32N6O5S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', '[16*]c1ccc([16*])cc1', '[5*]N1CCC([15*])CC1', '[5*]NC1=NCCCN1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]NC1=NCCCN1', '[5*]N1CCC([15*])CC1', ['5', '15']... |
Cc1ccc(NC(=O)C2CCCN(C(=O)c3ccco3)C2)c(C)c1 | {
"ESOL (logS)": -5.953679400000002,
"LogP": 3.387340000000002,
"Molecular Weight": 326.3960000000001,
"QED": 0.9402185471334017
} | C19H22N2O3 | ['[16*]c1ccc(C)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
Cc1ccnc(NC(=O)c2ccc(SCc3csc(C)n3)cc2)c1 | {
"ESOL (logS)": -8.308735800000003,
"LogP": 4.699540000000003,
"Molecular Weight": 355.48800000000006,
"QED": 0.6741250885373243
} | C18H17N3OS2 | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
O=C(Nc1ccc2c(c1)NC(=O)N(CCO)C2)N[C@@H]1CCOc2ccccc21 | {
"ESOL (logS)": -6.326175,
"LogP": 2.6717000000000004,
"Molecular Weight": 382.42000000000013,
"QED": 0.6527255315009993
} | C20H22N4O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1Cc2ccc([16*])cc2NC1=O', '[8*]CCO', '[5*]N[C@@H]1CCOc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[C@@H]1CCOc2ccccc21', ['1', '5']], ['[5*]N[5*]', '[10*]N1Cc2ccc([16*])cc2NC1=O', ['5', '16']], ['[8*]CCO', '[10*]N1Cc2ccc([16*])cc2NC1=O', ['8', '10']]] |
CCCC(=O)OC[C@H]1O[C@H](O[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@H]23)OCO4)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC | {
"ESOL (logS)": -21.642435000000003,
"LogP": 5.637400000000006,
"Molecular Weight": 856.9149999999998,
"QED": 0.12427211373125466
} | C44H56O17 | ['[1*]C(=O)CCC', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[3*]O[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]O[3*]', '[1*]C(=O)CCC', '[3*]O[3*]', '[1*]C(=O)CCC', '[3*]O[3*]', '[1*]C(=O)CCC'] | [['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', '[13*][C@H]1O[C@H... |
CCOC(=O)C(C)(NS(=O)(=O)c1cc(C#N)ccc1C)C(C)C | {
"ESOL (logS)": -7.3196238000000005,
"LogP": 2.1228,
"Molecular Weight": 338.4290000000001,
"QED": 0.8015218362215324
} | C16H22N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])(C)C(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C#N)ccc1C'] | [['[1*]C(=O)C([4*])(C)C(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])(C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C#N)ccc1C', ['5', '12']]] |
Cc1sc2nc(SCCCN3CCN(c4nc5ccccc5c5ccccc45)CC3)n(N)c(=O)c2c1C | {
"ESOL (logS)": -9.930979800000003,
"LogP": 4.794440000000004,
"Molecular Weight": 530.7230000000002,
"QED": 0.11110918016453114
} | C28H30N6OS2 | ['[14*]c1nc2sc(C)c(C)c2c(=O)n1N', '[11*]S[11*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1nc2ccccc2c2ccccc12'] | [['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2ccccc2c2ccccc12', ['5', '14']], ['[11*]S[11*]', '[14*]c1nc2sc(C)c(C)c2c(=O)n1N', ['11', '14']]] |
COc1ccc(C(C#N)N(C)C(=O)c2cccc(Cl)c2)cc1 | {
"ESOL (logS)": -6.875438800000001,
"LogP": 3.6854800000000028,
"Molecular Weight": 314.772,
"QED": 0.8645777053323437
} | C17H15ClN2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C#N', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[4*]C([8*])C#N', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O | {
"ESOL (logS)": -4.328763199999999,
"LogP": 0.4964999999999989,
"Molecular Weight": 464.5110000000001,
"QED": 0.37469283399370334
} | C24H32O9 | ['[15*][C@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[6*]C(=O)O'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O', ['3', '15']], ['[6*]C(=O)O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['6', '13']]] |
CN(Cc1ccc2c(c1)OCO2)C(=O)OC(C(F)(F)F)C(F)(F)F | {
"ESOL (logS)": -6.2136234,
"LogP": 3.4769000000000023,
"Molecular Weight": 359.2219999999999,
"QED": 0.7757302538889812
} | C13H11F6NO4 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C(F)(F)F)C(F)(F)F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C(F)(F)F)C(F)(F)F', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
Cc1c(Cl)cccc1NC(=O)Nc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -6.693115400000002,
"LogP": 5.599220000000002,
"Molecular Weight": 329.61400000000003,
"QED": 0.7395425305990392
} | C14H11Cl3N2O | ['[16*]c1cccc(Cl)c1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']]] |
C[C@@H]1CC[C@H]2[C@@H](C)C(OCC(F)(F)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 | {
"ESOL (logS)": -7.088992600000003,
"LogP": 4.408600000000003,
"Molecular Weight": 416.3830000000002,
"QED": 0.5039608198754354
} | C18H25F5O5 | ['[13*]C1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', '[3*]O[3*]', '[4*]CC(F)(F)C(F)(F)F'] | [['[3*]O[3*]', '[4*]CC(F)(F)C(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[13*]C1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', ['3', '13']]] |
CN1C(=O)CCC(C(=O)NCc2cccc(F)c2)C1c1cccs1 | {
"ESOL (logS)": -6.6451004000000005,
"LogP": 3.113100000000001,
"Molecular Weight": 346.427,
"QED": 0.9246897812798391
} | C18H19FN2O2S | ['[13*]C1C([15*])CCC(=O)N1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1C([15*])CCC(=O)N1C', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[13*]C1C([15*])CCC(=O)N1C', '[14*]c1cccs1', ['13', '14']]] |
NC(=O)n1cc(NC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 | {
"ESOL (logS)": -7.4748008000000015,
"LogP": 3.529200000000002,
"Molecular Weight": 469.9040000000001,
"QED": 0.5433453425816406
} | C23H21ClFN5O3 | ['[16*]c1cn(C(N)=O)c2ccccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1C[C@H]2C[C@H]2[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@H]2C[C@H]2[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cn(C(N)=O)c2ccccc12', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1C[C@H]2C[C@H]2[C@H]1[13*]', ['6', '13']], ... |
CC1=C(OCCN2C(=O)C(=O)c3ccccc32)C(C)SC1=O | {
"ESOL (logS)": -5.8037612,
"LogP": 2.1684,
"Molecular Weight": 317.36600000000004,
"QED": 0.7964399431773015
} | C16H15NO4S | ['[3*]OC1=C(C)C(=O)SC1C', '[4*]CCN1C(=O)C(=O)c2ccccc21'] | [['[3*]OC1=C(C)C(=O)SC1C', '[4*]CCN1C(=O)C(=O)c2ccccc21', ['3', '4']]] |
CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccccc1C | {
"ESOL (logS)": -10.922743800000003,
"LogP": 3.8249200000000023,
"Molecular Weight": 420.49100000000016,
"QED": 0.32103234779217316
} | C19H24N4O5S | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([N+](=O)[O-])ccc1[16*]', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([N+](=O)[O-])ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([N+](=O)[O-])ccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']]] |
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(CCC)C2=O)c1 | {
"ESOL (logS)": -14.654848000000001,
"LogP": 3.447820000000002,
"Molecular Weight": 572.6970000000001,
"QED": 0.3414653998890289
} | C31H42F2N4O4 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[1*]C([6*])=O', '[16*]c1cc([16*])cc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])[C@@H]([8*])O', '[16*]c1cc(F)cc(F)c1', '[10*]N1CCN[C@@H]([13*])C1=O', '[8*]CCC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@@H](C[8*])[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc(C)c1', ['6', '16']], ['[1*]C([6*])=O',... |
Cl.O=c1cc(NCCCNCc2ccc(C(F)(F)F)s2)[nH]c2ccccc12 | {
"ESOL (logS)": -10.060740800000001,
"LogP": 4.6220000000000026,
"Molecular Weight": 417.884,
"QED": 0.49144613445983487
} | C18H19ClF3N3OS | ['Cl', '[14*]c1cc(=O)c2ccccc2[nH]1', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])s1', '[8*]C(F)(F)F'] | [['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(=O)c2ccccc2[nH]1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([14*])s1', ['8', '14']]] |
CSc1sc(NC(=O)c2cncc(-c3cnn(C)c3)c2)nc1C | {
"ESOL (logS)": -6.443177200000001,
"LogP": 3.2212200000000015,
"Molecular Weight": 345.4530000000001,
"QED": 0.7351192936915594
} | C15H15N5OS2 | ['[11*]SC', '[14*]c1nc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cncc([16*])c1', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cncc([16*])c1', ['6', '16']], ['[11*]SC', '[14*]c1nc(C)c([14*])s1', ['11', '14']], ['[16*]c1cncc([16*])c1', '[16*]c1cnn(C)c1', ['16', '16']]] |
Cc1nc(C)n(CC2CN(CCOc3ccccc3C#N)CCO2)n1 | {
"ESOL (logS)": -6.9090176,
"LogP": 1.5464199999999997,
"Molecular Weight": 341.41500000000013,
"QED": 0.7933120981911395
} | C18H23N5O2 | ['[9*]n1nc(C)nc1C', '[8*]C[8*]', '[5*]N1CCOC([13*])C1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1C#N'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc(C)nc1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
CC(=O)N1N=C(c2ccc(-n3cccc3)cc2)CC1c1ccccc1Br | {
"ESOL (logS)": -7.504015800000002,
"LogP": 4.937400000000004,
"Molecular Weight": 408.29900000000004,
"QED": 0.6052420914006047
} | C21H18BrN3O | ['[13*]C1CC(c2ccc([16*])cc2)=NN1C(C)=O', '[9*]n1cccc1', '[16*]c1ccccc1Br'] | [['[9*]n1cccc1', '[13*]C1CC(c2ccc([16*])cc2)=NN1C(C)=O', ['9', '16']], ['[13*]C1CC(c2ccc([16*])cc2)=NN1C(C)=O', '[16*]c1ccccc1Br', ['13', '16']]] |
CCC(NC(=O)CNc1ccc(C(=O)N(C)C)cc1)c1ccccc1 | {
"ESOL (logS)": -8.7272358,
"LogP": 3.067800000000001,
"Molecular Weight": 339.439,
"QED": 0.8148568199710077
} | C20H25N3O2 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])CC', '[16*]c1ccccc1'... |
Cc1noc(OCC(=O)N(C)Cc2ccco2)n1 | {
"ESOL (logS)": -5.3370049999999996,
"LogP": 1.0084199999999999,
"Molecular Weight": 251.242,
"QED": 0.7883087898784525
} | C11H13N3O4 | ['[14*]c1nc(C)no1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc(C)no1', ['3', '14']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1ccc(N2CCN(CC(=O)NCn3ncc4c3-c3ccc(OC)cc3OC4(C)C)CC2)cc1 | {
"ESOL (logS)": -9.421011400000003,
"LogP": 3.090700000000002,
"Molecular Weight": 491.5920000000004,
"QED": 0.5440366793073538
} | C27H33N5O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]NC[8*]', '[9*]n1ncc2c1-c1ccc([16*])cc1OC2(C)C', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]NC[8*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[9*]n1ncc2c1-c1ccc([16*])cc1OC2(C)C', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]NC[8*]', '[9*]n1ncc2c1-c1ccc([16*])cc1O... |
CCCCCCNCCOc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 | {
"ESOL (logS)": -15.499960600000005,
"LogP": 6.959400000000008,
"Molecular Weight": 439.60300000000007,
"QED": 0.23461945775715626
} | C29H33N3O | ['[4*]CCCCCC', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccccc1', ['14', '16']], ['[14... |
NC(=O)c1ccc(-c2cnc3cc(OC4CCNCC4)ccn23)cc1OCc1ccccc1C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.673258600000004,
"LogP": 5.462100000000005,
"Molecular Weight": 624.5380000000004,
"QED": 0.2330924760961174
} | C29H26F6N4O5 | ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cnc2cc([16*])ccn12', '[3*]O[3*]', '[15*]C1CCNCC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCNCC1', ['3', '15']], ['[3*]O[3*]', '[14*]c1cnc2cc([16*])ccn12', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(... |
N#CCC(O)CCOc1ccc(Br)cc1 | {
"ESOL (logS)": -6.5211066,
"LogP": 2.4925800000000002,
"Molecular Weight": 270.126,
"QED": 0.8938320862946866
} | C11H12BrNO2 | ['[4*]CCC(O)CC#N', '[3*]O[3*]', '[16*]c1ccc(Br)cc1'] | [['[3*]O[3*]', '[4*]CCC(O)CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']]] |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C... | {
"ESOL (logS)": -82.76108599999982,
"LogP": -17.610220000000155,
"Molecular Weight": 3218.632999999989,
"QED": 0.0141732489124431
} | C139H229N45O43 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*... | [['[1*]C(=O)C[4*]', '[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*])CC(C)C', '[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*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]... |
O=C(NCC1CCCO1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2 | {
"ESOL (logS)": -8.856982,
"LogP": 2.4951,
"Molecular Weight": 450.49500000000023,
"QED": 0.5132088710874567
} | C24H26N4O5 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N1CC2C(c3cccc([N+](=O)[O-])c3)=NOC2([15*])C1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC2C(c3cccc([N+](=O)[O-])c3)=NOC2([15*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC2C(c3cccc([N+](=O)[O-])c3)=NOC2([15*])C1', ['6', '13']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1... |
COc1cccc(S(=O)(=O)NC(C)(C)c2ccc(Cn3ccc(=O)[nH]c3=O)cc2)c1 | {
"ESOL (logS)": -8.2933606,
"LogP": 1.8070999999999997,
"Molecular Weight": 429.49800000000016,
"QED": 0.5951788881759018
} | C21H23N3O5S | ['[3*]OC', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]C([8*])(C)C', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ccc(=O)[nH]c1=O'] | [['[3*]OC', '[12*]S(=O)(=O)c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[8*]C[8*]', '[9*]n1ccc(=O)[nH]c1=O', ['8', '9']], ['[4*]C([8*])(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', ... |
O=C(C1CCN(c2ccc(F)c(F)c2)C1=O)N1CCOCC1 | {
"ESOL (logS)": -3.787055000000001,
"LogP": 1.1765,
"Molecular Weight": 310.3000000000001,
"QED": 0.7707985707272261
} | C15H16F2N2O3 | ['[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', '[16*]c1ccc(F)c(F)c1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', ['6', '15']], ['[10*]N1CCC([15*])C1=O', '[16*]c1ccc(F)c(F)c1', ['10', '16']]] |
CCOc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1C | {
"ESOL (logS)": -7.3902779999999995,
"LogP": 1.4445199999999998,
"Molecular Weight": 299.39200000000005,
"QED": 0.7987133053893352
} | C14H21NO4S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['5', '12']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]CO', '[15*]C1([15*])CC1', ['8', '15']]] |
CC1(C)N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 | {
"ESOL (logS)": -7.452747400000001,
"LogP": 4.276300000000003,
"Molecular Weight": 520.432,
"QED": 0.48674809739595143
} | C26H28Cl2FN3O3 | ['[13*][C@@H]1NC(C)(C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H](O)CC1', '[16*]c1cccc(Cl)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H](O)CC1', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1NC(C)(C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1[15*]', ['6', '13']], ['[13*][C@@H]1NC(C)(C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1[15*]', '[16*]c1cccc(Cl)c1F', ['15', '16']]] |
O=C(CCC(F)(F)F)N1CCc2noc(-c3ccccc3)c2C1 | {
"ESOL (logS)": -6.121016400000002,
"LogP": 3.568800000000002,
"Molecular Weight": 324.3020000000001,
"QED": 0.8669683027551035
} | C16H15F3N2O2 | ['[1*]C(=O)CCC(F)(F)F', '[5*]N1CCc2noc([14*])c2C1', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC(F)(F)F', '[5*]N1CCc2noc([14*])c2C1', ['1', '5']], ['[5*]N1CCc2noc([14*])c2C1', '[16*]c1ccccc1', ['14', '16']]] |
CN1CCc2ccc(NC(=O)N(CCO)C3CCCCC3)cc21 | {
"ESOL (logS)": -6.225898600000001,
"LogP": 2.8378000000000005,
"Molecular Weight": 317.4330000000001,
"QED": 0.8976413668147993
} | C18H27N3O2 | ['[16*]c1ccc2c(c1)N(C)CC2', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]CCO', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)N(C)CC2', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
Cl.N[C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2c(Cl)cccc2Cl)c(C(=O)c2ccccc2)c1 | {
"ESOL (logS)": -11.671570800000005,
"LogP": 5.023000000000003,
"Molecular Weight": 538.8840000000004,
"QED": 0.23881390309138859
} | C24H22Cl3N3O3S | ['Cl', '[1*]C(=O)[C@@H](N)CS', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(Cl)cccc1Cl', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H](N)CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '... |
COc1ccc(-c2c(N)c(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 | {
"ESOL (logS)": -5.551157400000001,
"LogP": 2.5570000000000004,
"Molecular Weight": 388.4270000000002,
"QED": 0.5823098436678937
} | C22H20N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc2c(c([16*])c1N)c(=O)n(C)c(=O)n2C', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[14*]c1nc2c(c([16*])c1N)c(=O)n(C)c(=O)n2C', '[16*]c1ccccc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[14*]c1nc2c(c([16*])c1N)c(=O)n(C)c(=O)n2C', ['16', '16']]] |
Cn1ncc(C(=O)OCc2cccc(C(N)=O)c2)c1-n1cccc1 | {
"ESOL (logS)": -6.138929000000001,
"LogP": 1.6667,
"Molecular Weight": 324.34000000000003,
"QED": 0.7225671386623098
} | C17H16N4O3 | ['[14*]c1c([16*])cnn1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1cccc1', '[14*]c1c([16*])cnn1C', ['9', '14']]] |
Clc1ccccc1/C=C/CN1CC[N+]2(CCCC2)CC1 | {
"ESOL (logS)": -5.869467200000001,
"LogP": 3.2794000000000016,
"Molecular Weight": 291.846,
"QED": 0.7727215465272846
} | C17H24ClN2+ | ['[7*]=Cc1ccccc1Cl', '[4*]CC=[7*]', '[5*]N1CC[N+]2(CCCC2)CC1'] | [['[4*]CC=[7*]', '[5*]N1CC[N+]2(CCCC2)CC1', ['4', '5']], ['[7*]=Cc1ccccc1Cl', '[4*]CC=[7*]', ['7', '7']]] |
Cc1ccc(NC(=O)c2ccccc2)s1 | {
"ESOL (logS)": -4.553773200000001,
"LogP": 3.3088200000000016,
"Molecular Weight": 217.29300000000003,
"QED": 0.8211411674846982
} | C12H11NOS | ['[14*]c1ccc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Cc1ccc2[nH]nc(C(=O)NC(C)c3ccc4c(c3)OCO4)c2c1 | {
"ESOL (logS)": -5.616125000000001,
"LogP": 3.091020000000001,
"Molecular Weight": 323.35200000000015,
"QED": 0.7763959055972735
} | C18H17N3O3 | ['[14*]c1n[nH]c2ccc(C)cc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccc(C)cc12', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
C=CCNC(=O)c1ccc(NC(=O)c2ccc(CC)o2)cc1 | {
"ESOL (logS)": -7.6960834,
"LogP": 3.0101000000000013,
"Molecular Weight": 298.342,
"QED": 0.805263669106608
} | C17H18N2O3 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[14*]c1ccc([14*])... |
COc1cc(C)sc1C(=O)N(C)CCCc1nc2ccccc2[nH]1 | {
"ESOL (logS)": -8.376521,
"LogP": 3.6462200000000022,
"Molecular Weight": 343.452,
"QED": 0.7431516389661815
} | C18H21N3O2S | ['[3*]OC', '[14*]c1sc(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CCC[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1sc(C)cc1[16*]', ['3', '16']], ['[4*]CCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sc(C)cc1[16*]', ['6', '14']], ['[4*]CCC[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
CN1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.Cl | {
"ESOL (logS)": -5.3830008,
"LogP": 0.9798999999999991,
"Molecular Weight": 412.8490000000001,
"QED": 0.7767095641564951
} | C18H22ClFN4O4 | ['[13*]C1COCCN1C', '[14*]c1nc([14*])n(C)c(=O)c1O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])n(C)c(=O)c1O', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[13*]C1COCCN1C', '[14*]c1nc([14*])n(C)c(=O)c1O', ['13', '14']]] |
C#CCNC(=O)c1nnn(-c2ccc(Br)cc2)c1C1CC1 | {
"ESOL (logS)": -6.040466,
"LogP": 2.2702,
"Molecular Weight": 345.2000000000001,
"QED": 0.865202142667835
} | C15H13BrN4O | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc(Br)cc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[9*]n1nnc([14*])c1[14*]', '[16*]c1ccc(Br)cc1', ['9', '16']], ['[9*]n1nnc([14*])c1[14*]', '[15*]C1CC1', ['14', '15']]] |
C=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(O)C(OC(=O)CCCCCCCCCCCN4CCOCC4)[C@@]2(C)O1)C(C)(C)CC[C@@H]3O | {
"ESOL (logS)": -16.332390600000004,
"LogP": 4.7332000000000045,
"Molecular Weight": 635.8830000000005,
"QED": 0.14109399540959866
} | C36H61NO8 | ['[15*]C1C(O)C2C(C)(C)CC[C@H](O)C2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]12C', '[3*]O[3*]', '[1*]C(=O)CCCCCCCCCCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)CCCCCCCCCCC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1C(O)C2C(C)(C)CC[C@H](O)C2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]12C', ['3', '15']], ['[1*]C(=O)CCCCCCCCCCC[4*]', '[5*]N1CCOCC1', ['4', '5']]] |
CN(CCc1ccncc1)Cc1cc(C#N)cs1 | {
"ESOL (logS)": -6.5658908,
"LogP": 2.689280000000001,
"Molecular Weight": 257.36199999999997,
"QED": 0.8264833241439057
} | C14H15N3S | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccncc1', '[4*]C[8*]', '[14*]c1cc(C#N)cs1'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(C#N)cs1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
C=CCn1c(SCC(=O)Nc2cccc(F)c2)nc2sccc2c1=O | {
"ESOL (logS)": -8.359547000000001,
"LogP": 3.5139000000000014,
"Molecular Weight": 375.4500000000001,
"QED": 0.4067840979339715
} | C17H14FN3O2S2 | ['[8*]CC=C', '[9*]n1c([14*])nc2sccc2c1=O', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[8*]CC=C', '[9*]n1c([14*])nc2sccc2c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2sccc2c1=O', ['11', '14']]] |
C[C@@H](C(=O)N1CCN(CC2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN3CCOCC3)nn2)O1 | {
"ESOL (logS)": -9.338401600000005,
"LogP": 1.419800000000003,
"Molecular Weight": 528.6980000000004,
"QED": 0.4687333248180393
} | C28H44N6O4 | ['[1*]C(=O)[C@@H]([8*])C', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[13*]C1CCCO1', '[13*][C@@H]1CC[C@H]([13*])O1', '[8*]C[C@H]([8*])C', '[4*]CC#Cc1cn([9*])nn1', '[5*]N1CCOCC1'] | [['[1*]C(=O)[C@@H]([8*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC#Cc1cn([9*])nn1', '[5*]N1CCOCC1', ['4', '5']], ['[8*]C[C@H]([8*])C', '[4*]CC#Cc1cn([9*])nn1', ['8', '9']], ['[1*]C(=O)[C@@H]([8*])C', '[13*][C@@H]1CC[C@H]([13*])O1', ['8', '13']], ['[4*]C[8*]', '[13*]... |
CC(=O)c1ccc(OCCCOc2ccc(OCC(=O)O)cc2)cc1 | {
"ESOL (logS)": -10.995365600000001,
"LogP": 3.2005000000000017,
"Molecular Weight": 344.363,
"QED": 0.5263906980047303
} | C19H20O6 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(=O)O'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1'... |
O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2ncnc3sccc23)CC1 | {
"ESOL (logS)": -6.349688200000001,
"LogP": 3.221000000000002,
"Molecular Weight": 428.46100000000007,
"QED": 0.6409893424264934
} | C17H15F3N4O2S2 | ['[12*]S(=O)(=O)c1ccccc1[16*]', '[8*]C(F)(F)F', '[5*]N1CCN([5*])CC1', '[14*]c1ncnc2sccc12'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc2sccc12', ['5', '14']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccccc1[16*]', ['8', '16']]] |
CCOc1ccc(CC(=O)Nc2ccccc2O)cc1 | {
"ESOL (logS)": -6.764582200000001,
"LogP": 2.972100000000001,
"Molecular Weight": 271.31600000000003,
"QED": 0.8218831494001485
} | C16H17NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1O', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cccc(C2CCCN2Cc2nc3c(cnn3C)c(=O)[nH]2)c1 | {
"ESOL (logS)": -5.7037228,
"LogP": 2.0022999999999995,
"Molecular Weight": 339.399,
"QED": 0.7867182110557643
} | C18H21N5O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[14*]c1nc2c(cnn2C)c(=O)[nH]1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2c(cnn2C)c(=O)[nH]1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1cccc([16*])c1', ['13', '16']]] |
COc1ccc(C(=O)N2CCC(O)(CO)CC2)c(OC)c1OC | {
"ESOL (logS)": -5.452472200000001,
"LogP": 0.6718,
"Molecular Weight": 325.36100000000005,
"QED": 0.8272226819198738
} | C16H23NO6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])(O)CC1', '[8*]CO', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1[16*]', ['6', '16']], ['[8*]CO', ... |
O=C(Nc1ccc(F)cc1)C(c1ccccc1)N1CCN(C(=O)c2ccco2)CC1 | {
"ESOL (logS)": -7.976754000000003,
"LogP": 3.5565000000000024,
"Molecular Weight": 407.4450000000003,
"QED": 0.7024990555631312
} | C23H22FN3O3 | ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc2nc(C)c(CCC(=O)N(C)Cc3ccccc3)c(C)n2n1 | {
"ESOL (logS)": -7.406750600000001,
"LogP": 3.2457600000000024,
"Molecular Weight": 336.439,
"QED": 0.7185365667898195
} | C20H24N4O | ['[16*]c1c(C)nc2cc(C)nn2c1C', '[1*]C(=O)CC[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2cc(C)nn2c1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1ccc(-c2nc3cc(N)ccc3o2)cc1 | {
"ESOL (logS)": -4.391354400000001,
"LogP": 2.863600000000001,
"Molecular Weight": 268.272,
"QED": 0.5707865598688976
} | C15H12N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cc(N)ccc2o1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc2cc(N)ccc2o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Nc1c(Br)cc2c(c1Br)NC(=O)CC2 | {
"ESOL (logS)": -3.2473558000000007,
"LogP": 2.6785000000000005,
"Molecular Weight": 319.9840000000001,
"QED": 0.7223252957173746
} | C9H8Br2N2O | ['Nc1c(Br)cc2c(c1Br)NC(=O)CC2'] | [] |
Cc1c[nH]c2ncc(-c3cc([C@@H]4CCOC4)n([C@@H]4CCC(F)(F)C4)n3)cc12 | {
"ESOL (logS)": -6.936380400000002,
"LogP": 4.599020000000003,
"Molecular Weight": 372.4190000000001,
"QED": 0.7310467796009966
} | C20H22F2N4O | ['[16*]c1cnc2[nH]cc(C)c2c1', '[9*]n1nc([14*])cc1[14*]', '[15*][C@@H]1CCOC1', '[15*][C@@H]1CCC(F)(F)C1'] | [['[9*]n1nc([14*])cc1[14*]', '[15*][C@@H]1CCC(F)(F)C1', ['9', '15']], ['[9*]n1nc([14*])cc1[14*]', '[15*][C@@H]1CCOC1', ['14', '15']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1cnc2[nH]cc(C)c2c1', ['14', '16']]] |
Cc1csc(SCC(=O)Nc2nnc(C(C)C)s2)n1 | {
"ESOL (logS)": -6.950706800000001,
"LogP": 3.1572200000000006,
"Molecular Weight": 314.461,
"QED": 0.8586526409339399
} | C11H14N4OS3 | ['[14*]c1nc(C)cs1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]C(C)C'] | [['[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([14*])s1', ['5', '14']], ['[8*]C(C)C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc(C)cs1', ['11', '14']]] |
COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C#CCN(C)CCO | {
"ESOL (logS)": -8.351226400000003,
"LogP": 1.5620000000000016,
"Molecular Weight": 495.6720000000004,
"QED": 0.5564864024294985
} | C27H41N7O2 | ['[3*]OC', '[4*]CC#Cc1cc2nc([14*])nc([14*])c2cc1[16*]', '[5*]N[5*]', '[15*]C1CCN(C)CC1', '[5*]N1CCCN(C)CC1', '[5*]N([5*])C', '[4*]CCO'] | [['[3*]OC', '[4*]CC#Cc1cc2nc([14*])nc([14*])c2cc1[16*]', ['3', '16']], ['[4*]CC#Cc1cc2nc([14*])nc([14*])c2cc1[16*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCO', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[4*]CC#Cc1cc2nc([14*])nc([14*])c2cc1[16*]', ['5', '14']], ['[5*]N1CCCN(C)CC1', '[4*]CC#Cc1cc2nc([14*])nc([14*])c2cc1[1... |
C=CCOCCCc1nc(-c2ccc(C#N)cn2)no1 | {
"ESOL (logS)": -7.6470528,
"LogP": 2.1384800000000004,
"Molecular Weight": 270.29200000000003,
"QED": 0.5657104801033905
} | C14H14N4O2 | ['[4*]CC=C', '[3*]O[3*]', '[4*]CCC[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccc(C#N)cn1'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[4*]CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccc(C#N)cn1', ['14', '14']]] |
CCOc1cc(NC(=O)N2CC(C)CC(C)C2)ccc1OC | {
"ESOL (logS)": -6.7060482000000015,
"LogP": 3.6037000000000026,
"Molecular Weight": 306.406,
"QED": 0.9243292966534731
} | C17H26N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC(C)CC(C)C1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC(C)CC(C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
CN1CCC23NC(=O)CC(c4cc(Cl)ccc4O2)C3C1 | {
"ESOL (logS)": -2.6410062000000005,
"LogP": 1.9838999999999998,
"Molecular Weight": 292.7660000000001,
"QED": 0.7949552401916229
} | C15H17ClN2O2 | ['CN1CCC23NC(=O)CC(c4cc(Cl)ccc4O2)C3C1'] | [] |
CC(C)(C)CC(=O)Nc1cccc(S(N)(=O)=O)c1 | {
"ESOL (logS)": -4.4826758,
"LogP": 1.7087,
"Molecular Weight": 270.35400000000004,
"QED": 0.8757670080393428
} | C12H18N2O3S | ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1', ['5', '16']]] |
FC(F)(F)c1ccccc1OC1CCN(c2ncc(-c3ncco3)s2)CC1 | {
"ESOL (logS)": -7.920278200000002,
"LogP": 4.864700000000003,
"Molecular Weight": 395.4060000000001,
"QED": 0.6312033312396319
} | C18H16F3N3O2S | ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[14*]c1cnc([14*])s1', '[14*]c1ncco1'] | [['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1cnc([14*])s1', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1cnc([14*])s1', '[14*]c1ncco1', ['14', '14']]] |
CCOCC(=O)N1CCOC2CCC1C2OCC1CC1 | {
"ESOL (logS)": -6.533858599999999,
"LogP": 1.2078999999999993,
"Molecular Weight": 283.36800000000005,
"QED": 0.7349304555471876
} | C15H25NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCOC2CCC1C2[15*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOC2CCC1C2[15*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCOC2CCC1C2[15*]', ['3', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
O=C(CNC(=O)OCc1ccccc1)Nc1ccc2oc(=O)[nH]c2c1 | {
"ESOL (logS)": -6.379382600000001,
"LogP": 1.986,
"Molecular Weight": 341.32300000000015,
"QED": 0.6565894900313357
} | C17H15N3O5 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc2oc(=O)[nH]c2c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2oc(=O)[nH]c2c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc(C)c1N1CN2CCC[C@H]2C1=O | {
"ESOL (logS)": -3.1812503999999997,
"LogP": 2.07194,
"Molecular Weight": 230.31099999999995,
"QED": 0.7370918846355136
} | C14H18N2O | ['[16*]c1c(C)cccc1C', '[10*]N1CN2CCC[C@H]2C1=O'] | [['[10*]N1CN2CCC[C@H]2C1=O', '[16*]c1c(C)cccc1C', ['10', '16']]] |
CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2.Cl | {
"ESOL (logS)": -15.004930200000008,
"LogP": 7.894900000000007,
"Molecular Weight": 686.6360000000003,
"QED": 0.09171439315651628
} | C38H37Cl2N3O5 | ['[16*]c1c2c(nc3cc(Cl)ccc13)CC1C=C(C)CC2C1', '[5*]N[5*]', '[4*]CCCCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2c(nc3cc(Cl)ccc13)CC1C=C(C)CC2C1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O', ['6', '16']]] |
N#C/C(=C\c1c[nH]nc1-c1ccc(Cl)cc1)C(=O)NCc1ccco1 | {
"ESOL (logS)": -7.565524600000002,
"LogP": 3.5464800000000016,
"Molecular Weight": 352.7810000000001,
"QED": 0.541961316471043
} | C18H13ClN4O2 | ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1c[nH]nc1[14*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C(=[7*])C#N', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(=[7*])C#N', '[7*]=Cc1c[nH]nc1[14*]', ['7', '7']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[7*]=Cc1c[nH]nc1[14*]', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cc1ccccc1-c1cc2ccccc2nc1SCCN(C)C | {
"ESOL (logS)": -8.405627000000003,
"LogP": 4.863920000000005,
"Molecular Weight": 322.47700000000015,
"QED": 0.623844326685197
} | C20H22N2S | ['[16*]c1ccccc1C', '[14*]c1nc2ccccc2cc1[16*]', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccccc2cc1[16*]', ['11', '14']], ['[16*]c1ccccc1C', '[14*]c1nc2ccccc2cc1[16*]', ['16', '16']]] |
CCOc1ccc(CNC(=O)C(C)C)cc1OCC | {
"ESOL (logS)": -8.1375946,
"LogP": 2.7562000000000015,
"Molecular Weight": 265.35299999999995,
"QED": 0.8243176527075929
} | C15H23NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C(C)C', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1... |
Br.CN1CC(O)(c2ccc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)OC2CCCCC21 | {
"ESOL (logS)": -8.415642600000007,
"LogP": 6.650400000000007,
"Molecular Weight": 532.5630000000003,
"QED": 0.45487820381645866
} | C29H42BrNO3 | ['Br', '[13*]C1(O)CN(C)C2CCCCC2O1', '[16*]c1ccc([16*])cc1', '[16*]c1cc([16*])c(O)c([16*])c1', '[8*]C(C)(C)C', '[8*]C(C)(C)C'] | [['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c(O)c([16*])c1', ['8', '16']], ['[13*]C1(O)CN(C)C2CCCCC2O1', '[16*]c1ccc([16*])cc1', ['13', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cc([16*])c(O)c([16*])c1', ['16', '16']]] |
CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1N=C(S)NC | {
"ESOL (logS)": -9.3236784,
"LogP": 3.9345000000000017,
"Molecular Weight": 379.50700000000006,
"QED": 0.3871306658679632
} | C17H21N3O3S2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c(N=C(S)NC)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(N=C(S)NC)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c(N=C(S)NC)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(N=C(S)NC)cc1[16*]', ['5', '16']], ... |
O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@H]1CO | {
"ESOL (logS)": -10.004039000000002,
"LogP": 3.982600000000003,
"Molecular Weight": 484.3550000000002,
"QED": 0.4779102991820648
} | C22H24Cl2FN3O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[13*][C@@H]1O[C@@H]([13*])CC[C@@H]1[15*]', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N[5*]', '[13*][C@@H]1O[C@@H]([13*])CC[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1... |
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