smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CN(C)C(=O)c1cn[nH]c1C1CCCN1C(=O)Cc1cccc(F)c1 | {
"ESOL (logS)": -6.030002,
"LogP": 2.1567999999999996,
"Molecular Weight": 344.39,
"QED": 0.9239703389492335
} | C18H21FN4O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[14*]c1[nH]ncc1[16*]', '[5*]N1CCCC1[13*]', '[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]ncc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1[nH]ncc1[16*]', ['13', '14']]] |
NS(=O)(=O)c1cc(C(=O)NCC(=O)O)ccc1Cl | {
"ESOL (logS)": -4.027874000000001,
"LogP": -0.19819999999999954,
"Molecular Weight": 292.70000000000005,
"QED": 0.7081894172310808
} | C9H9ClN2O5S | ['[16*]c1ccc(Cl)c(S(N)(=O)=O)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(S(N)(=O)=O)c1', ['6', '16']]] |
CCCCOC(=O)OC[C@@H]1CC[C@H](n2cnc3c(=O)nc[nH]c32)O1 | {
"ESOL (logS)": -6.8741726,
"LogP": 1.7504999999999997,
"Molecular Weight": 336.348,
"QED": 0.6320485673916123
} | C15H20N4O5 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1CC[C@H]([13*])O1', '[9*]n1cnc2c(=O)nc[nH]c21'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1CC[C@H]([13*])O1', ['8', '13']], ['[9*]n1cnc2c(=O)nc[nH]c21', '[13*][C@@H]1CC[C@H]([13*])O1', ['9', '13']]] |
CC(C)=CCC[C@@]1(C(=O)O)[C@@H]2CC=C(CO)[C@@H]1CC/C(C)=C/CC/C(C)=C/C2 | {
"ESOL (logS)": -9.588410200000006,
"LogP": 6.215300000000006,
"Molecular Weight": 386.57600000000025,
"QED": 0.5518190529377143
} | C25H38O3 | ['[7*]=C(C)C', '[7*]=CCC[8*]', '[15*]C1([15*])[C@@H]2CC=C(CO)[C@@H]1CC/C(C)=C/CC/C(C)=C/C2', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*]C1([15*])[C@@H]2CC=C(CO)[C@@H]1CC/C(C)=C/CC/C(C)=C/C2', ['6', '15']], ['[7*]=C(C)C', '[7*]=CCC[8*]', ['7', '7']], ['[7*]=CCC[8*]', '[15*]C1([15*])[C@@H]2CC=C(CO)[C@@H]1CC/C(C)=C/CC/C(C)=C/C2', ['8', '15']]] |
COC(=O)C(C)Sc1ccc(C(=O)C2CC2)cc1 | {
"ESOL (logS)": -6.7626722,
"LogP": 2.932900000000001,
"Molecular Weight": 264.34599999999995,
"QED": 0.46572725335041926
} | C14H16O3S | ['[3*]OC', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[6*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2cc3ccccc3c(Br)n2)cc1 | {
"ESOL (logS)": -12.001917200000001,
"LogP": 5.989600000000004,
"Molecular Weight": 581.3660000000001,
"QED": 0.26963703719694865
} | C24H16BrF3N2O5S | ['[6*]C(=O)O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[14*]c1cc2ccccc2c(Br)n1'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[14*]c1cc2ccccc2c(Br)n1', ['5', '14']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([... |
CC(=O)N[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -5.227369400000001,
"LogP": 0.6974999999999998,
"Molecular Weight": 373.8620000000001,
"QED": 0.8411271180192724
} | C15H20ClN3O4S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']]] |
CSc1nnc(SCc2nc(CCC(C)C)no2)s1 | {
"ESOL (logS)": -8.6742144,
"LogP": 3.523900000000003,
"Molecular Weight": 316.477,
"QED": 0.723933458177675
} | C11H16N4OS3 | ['[11*]SC', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]CCC(C)C'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CCC(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[11*]SC', '[14*]c1nnc([14*])s1', ['11', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -5.6378556,
"LogP": 2.939400000000001,
"Molecular Weight": 310.328,
"QED": 0.8084377393612316
} | C18H15FN2O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', ['8', '16']]] |
CS(=O)(=O)c1ccc(Oc2cc(O)cc3cn[nH]c23)cc1 | {
"ESOL (logS)": -5.037336399999999,
"LogP": 2.4642999999999997,
"Molecular Weight": 304.327,
"QED": 0.7751402975447521
} | C14H12N2O4S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[3*]O[3*]', '[16*]c1cc(O)cc2cn[nH]c12'] | [['[3*]O[3*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(O)cc2cn[nH]c12', ['3', '16']]] |
CCCOC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1 | {
"ESOL (logS)": -9.766186000000001,
"LogP": 3.6610000000000023,
"Molecular Weight": 327.37999999999994,
"QED": 0.7515541796087856
} | C19H21NO4 | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', ... |
O=C(COc1cccc2c1CCN(Cc1ccccc1)C2=O)NCc1ccco1 | {
"ESOL (logS)": -9.109900800000002,
"LogP": 3.173300000000001,
"Molecular Weight": 390.4390000000001,
"QED": 0.6726510519484729
} | C23H22N2O4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[10*]N1CCc2c([16*])cccc2C1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[10*]N1CCc2c([16*])cccc2C1=O', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[10*]N1CCc2c([16*])cccc2C1=O', ['8', '10']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc... |
Cc1nn(C(C)C)c(C)c1NC(=O)N1CCC(Cc2cnn(C)c2)C1 | {
"ESOL (logS)": -6.373499800000001,
"LogP": 2.910840000000001,
"Molecular Weight": 344.4630000000001,
"QED": 0.9271148233933134
} | C18H28N6O | ['[9*]n1nc(C)c([16*])c1C', '[8*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])C1', '[8*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[8*]C(C)C', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
Cc1cc(NC(=O)c2cc3ccccc3oc2=O)c2ncccc2c1 | {
"ESOL (logS)": -5.496336200000002,
"LogP": 3.9019200000000023,
"Molecular Weight": 330.343,
"QED": 0.5657874165977056
} | C20H14N2O3 | ['[16*]c1cc(C)cc2cccnc12', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', ['6', '16']]] |
CCN(CC)c1ccc(/C=C2\SC(=S)NC2=O)cc1 | {
"ESOL (logS)": -6.186667800000001,
"LogP": 3.021600000000001,
"Molecular Weight": 292.42900000000003,
"QED": 0.6827914701771799
} | C14H16N2OS2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=S)NC1=O'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=S)NC1=O', ['7', '7']]] |
CC(C)c1ocnc1CN1CCC[C@H](c2nccs2)C1 | {
"ESOL (logS)": -6.566287000000002,
"LogP": 3.6341000000000028,
"Molecular Weight": 291.42,
"QED": 0.8623096828015329
} | C15H21N3OS | ['[8*]C(C)C', '[14*]c1ncoc1[14*]', '[4*]C[8*]', '[5*]N1CCC[C@H]([15*])C1', '[14*]c1nccs1'] | [['[4*]C[8*]', '[5*]N1CCC[C@H]([15*])C1', ['4', '5']], ['[8*]C(C)C', '[14*]c1ncoc1[14*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1ncoc1[14*]', ['8', '14']], ['[14*]c1nccs1', '[5*]N1CCC[C@H]([15*])C1', ['14', '15']]] |
Cc1cccnc1NC(=O)C1c2ccccc2Oc2ccccc21 | {
"ESOL (logS)": -5.705213600000002,
"LogP": 4.266320000000003,
"Molecular Weight": 316.36000000000007,
"QED": 0.7680415675858657
} | C20H16N2O2 | ['[14*]c1ncccc1C', '[5*]N[5*]', '[1*]C(=O)C1c2ccccc2Oc2ccccc21'] | [['[1*]C(=O)C1c2ccccc2Oc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']]] |
COC(C(=O)Nc1cccn(Cc2ccccc2)c1=O)c1ccccc1 | {
"ESOL (logS)": -8.140456400000001,
"LogP": 3.222800000000002,
"Molecular Weight": 348.40200000000004,
"QED": 0.743963582839027
} | C21H20N2O3 | ['[3*]OC', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[9*]n1cccc([16*])c1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])[8*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1cccc([16*])c1=O', ['5', '16']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccccc1C(N)C(=O)NCCOCCO | {
"ESOL (logS)": -6.197896399999999,
"LogP": 0.11991999999999942,
"Molecular Weight": 252.31399999999996,
"QED": 0.6017556832274542
} | C13H20N2O3 | ['[16*]c1ccccc1C', '[1*]C(=O)C([8*])N', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCO'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1ccccc1C', ['8', '16']]] |
Cc1ccc(C(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1 | {
"ESOL (logS)": -5.651894200000001,
"LogP": 2.829320000000001,
"Molecular Weight": 334.4230000000001,
"QED": 0.8012287854632715
} | C20H22N4O | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
COc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)ccc1OCc1ccccc1 | {
"ESOL (logS)": -11.344412400000005,
"LogP": 5.025600000000005,
"Molecular Weight": 464.5620000000003,
"QED": 0.5356470909942592
} | C27H32N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C[8*]', '[16... |
O=C(CCC(=O)OCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 | {
"ESOL (logS)": -13.987942800000003,
"LogP": 0.0946000000000008,
"Molecular Weight": 673.6040000000003,
"QED": 0.11021815347760147
} | C26H29F2N5O12S | ['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', '[4*]CCCCC[4*]', '[3*]O[3*]', '[14*]c1no[n+]([O-])c1S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[9*]n1ccc([14*])nc1=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)C1(F)F', '[8*]CO'] | [['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1no[n+]([O-])c1S(=O)(=O)c1ccccc1', ['3', '14']], ['[5*]N[5*]', '[9*]n1ccc([14*])nc1=O', ['5', '14']], ['[8*]... |
O=C(NC1CCCCC1)C(c1ccco1)N(CCc1ccccc1)C(=O)C(F)(F)F | {
"ESOL (logS)": -10.149187400000002,
"LogP": 4.4032000000000036,
"Molecular Weight": 422.4470000000001,
"QED": 0.7193670738088235
} | C22H25F3N2O3 | ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[15*]C1CCCCC1', '[14*]c1ccco1', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C(=O)C(F)(F)F'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(F)(F)F', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C([4*])[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]CC[8... |
CC(C)c1ccc(OCCNC(=O)NCc2cccnc2)cc1 | {
"ESOL (logS)": -8.5755022,
"LogP": 3.0832000000000015,
"Molecular Weight": 313.401,
"QED": 0.7721778691828208
} | C18H23N3O2 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*... |
O=P(O)(O)COc1cccc2c1ccc1ccccc12 | {
"ESOL (logS)": -5.7924918000000005,
"LogP": 3.5070000000000023,
"Molecular Weight": 288.23900000000003,
"QED": 0.5714670760419623
} | C15H13O4P | ['[3*]OCP(=O)(O)O', '[16*]c1cccc2c1ccc1ccccc12'] | [['[3*]OCP(=O)(O)O', '[16*]c1cccc2c1ccc1ccccc12', ['3', '16']]] |
O=S(=O)(c1ccc2[nH]cc(/C=N\NC(=S)Nc3cccc(Cl)c3)c2c1)N1CCCCC1 | {
"ESOL (logS)": -8.748699400000003,
"LogP": 4.3164000000000025,
"Molecular Weight": 476.0270000000004,
"QED": 0.2903478118965683
} | C21H22ClN5O2S2 | ['[5*]NC(=S)N/N=C\\c1c[nH]c2ccc(S([12*])(=O)=O)cc12', '[16*]c1cccc(Cl)c1', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[5*]NC(=S)N/N=C\\c1c[nH]c2ccc(S([12*])(=O)=O)cc12', ['5', '12']], ['[5*]NC(=S)N/N=C\\c1c[nH]c2ccc(S([12*])(=O)=O)cc12', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
CCn1cc(C(=O)N(C)CCN2CCOCC2)cn1 | {
"ESOL (logS)": -5.054874999999999,
"LogP": 0.30720000000000014,
"Molecular Weight": 266.3449999999999,
"QED": 0.7693395698180205
} | C13H22N4O2 | ['[8*]CC', '[9*]n1cc([16*])cn1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])cn1', ['8', '9']]] |
CC(=O)NC(C)C(=O)OCCc1c[nH]nc1C(F)(F)F | {
"ESOL (logS)": -5.616562999999999,
"LogP": 1.0388,
"Molecular Weight": 293.24499999999995,
"QED": 0.7944380960613258
} | C11H14F3N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1n[nH]cc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[8*]C(F)(F)F', '[14*]c1n[nH]cc1[16*]', ['8', '14']], ['[4*]CC[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']]] |
COc1ccc(F)c(NC(=O)c2ccc3ncccc3c2)c1 | {
"ESOL (logS)": -5.922990200000001,
"LogP": 3.634800000000002,
"Molecular Weight": 296.30100000000004,
"QED": 0.8025733812257967
} | C17H13FN2O2 | ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ncccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2ncccc2c1', ['6', '16']]] |
C=C(CC[C@]12O[C@H](c3cscn3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1 | {
"ESOL (logS)": -18.943853200000003,
"LogP": 4.901600000000005,
"Molecular Weight": 713.8460000000002,
"QED": 0.09872989882418887
} | C37H47NO11S | ['[8*]CCC(=C)[C@@H](C(C)=O)[C@H](C)C[8*]', '[13*][C@H]1O[C@@]2([13*])O[C@]([15*])([C@H]([15*])[C@H]2O)[C@@]1([15*])O', '[14*]c1cscn1', '[6*]C(=O)O', '[6*]C(=O)O', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=C[C@@H](C)C[C@@H](C)CC', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@H]1O[C@@]2([13*])O[C@]([15*])([C@H]([15*])[C@H]2O)[C@@]1([15*])O', ['3', '15']], ['[6*]C(=O)O', '[13*][C@H]1O[C@@]2([13*])O[C@]([15*])([C@H]([15*])[C@H]2O)[C@@]1([15*])O', ['6', '13']], ['[6*]C(=O)O', '[13*][C@H]1O[C@@]2([13*])O[C@]([15*])([C@H]([15*... |
COc1cccc2c1-c1nccc3ccnc(c13)C2=O | {
"ESOL (logS)": -3.7374356000000004,
"LogP": 2.849800000000001,
"Molecular Weight": 262.268,
"QED": 0.5290138396034646
} | C16H10N2O2 | ['[3*]OC', '[16*]c1cccc2c1-c1nccc3ccnc(c13)C2=O'] | [['[3*]OC', '[16*]c1cccc2c1-c1nccc3ccnc(c13)C2=O', ['3', '16']]] |
CCCc1nnc(NC(=O)Cc2ccc(O)cc2)s1 | {
"ESOL (logS)": -6.2953258000000005,
"LogP": 2.3774000000000006,
"Molecular Weight": 277.349,
"QED": 0.8795145892314677
} | C13H15N3O2S | ['[8*]CCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CCC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(NC(=O)CNC(=O)CNC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)cc2)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | {
"ESOL (logS)": -20.518598400000002,
"LogP": 3.032700000000001,
"Molecular Weight": 799.6770000000002,
"QED": 0.10116710321057275
} | C36H45Cl2FN4O11 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1F', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CCCl', '[4*]CCCl', '[3*]O[3*]', '[1*]C... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*... |
COc1ccc(N2Cc3c(c4cc(Cl)ccc4n3C)C2=O)cc1OCCN1CCCCC1 | {
"ESOL (logS)": -9.829816000000005,
"LogP": 4.8654000000000055,
"Molecular Weight": 453.9700000000004,
"QED": 0.534117323270164
} | C25H28ClN3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1Cc2c(c3cc(Cl)ccc3n2C)C1=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[10*]N1Cc2c(c3cc(Cl)ccc3n2C)C1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']]] |
Cc1ccc(S(=O)(=O)Oc2c(NC(=O)c3ccc(F)cc3)c(=O)n(C)c3ccccc23)cc1 | {
"ESOL (logS)": -8.494030600000002,
"LogP": 4.006020000000003,
"Molecular Weight": 466.4900000000002,
"QED": 0.448782664883161
} | C24H19FN2O5S | ['[3*]OS(=O)(=O)c1ccc(C)cc1', '[16*]c1c([16*])c2ccccc2n(C)c1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OS(=O)(=O)c1ccc(C)cc1', '[16*]c1c([16*])c2ccccc2n(C)c1=O', ['3', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c2ccccc2n(C)c1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
CC(=O)c1ccc(S(=O)(=O)Nc2ccccc2O)cc1 | {
"ESOL (logS)": -5.7194616,
"LogP": 2.3956,
"Molecular Weight": 291.328,
"QED": 0.6689714518876648
} | C14H13NO4S | ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccccc1O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1O', ['5', '16']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
c1ccc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)cc1 | {
"ESOL (logS)": -12.841569400000004,
"LogP": 5.045500000000005,
"Molecular Weight": 454.66200000000026,
"QED": 0.42094240494211205
} | C30H38N4 | ['[16*]c1ccccc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', '[4*]C[8*]', '[13*][C@H]1Cc2ccccc2CN1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1Cc2ccccc2CN1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1)Nc1ccc2[nH]cc(F)c2c1 | {
"ESOL (logS)": -10.169669800000001,
"LogP": 5.625900000000002,
"Molecular Weight": 463.4440000000001,
"QED": 0.29735737257887607
} | C24H19F2N5O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1ccc2[nH]cc(F)c2c1'] | [['[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']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([1... |
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCCCOC)c(C(C)C)cn2)C2CC2)C1.Cl | {
"ESOL (logS)": -17.430204800000006,
"LogP": 4.330600000000005,
"Molecular Weight": 583.2140000000002,
"QED": 0.27970580175070126
} | C30H51ClN4O5 | ['[4*]CC', '[3*]O[3*]', '[4*]C[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CNC[C@H]([15*])C1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[14*]c1cc([16*])c([16*])cn1', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]OC', '[8*]C(C)C', '[15*]C1CC1', 'Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[C@H]([4*])CC(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])c([16*])cn1', ['3', '16... |
Cc1ccc(CC(=O)Nc2ccc(NC(=O)c3cccnc3)cc2C(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -10.595309600000004,
"LogP": 5.054520000000004,
"Molecular Weight": 449.51000000000016,
"QED": 0.3864047423577034
} | C28H23N3O3 | ['[16*]c1ccc(C)cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[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']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ... |
COCCCNC(=O)c1ccc2c(c1)nc1n2CCCC1 | {
"ESOL (logS)": -6.339157600000001,
"LogP": 2.1388999999999996,
"Molecular Weight": 287.3630000000001,
"QED": 0.8572038098953048
} | C16H21N3O2 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)nc1n2CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)nc1n2CCCC1', ['6', '16']]] |
CCCc1cccc(-c2cc(NC(=O)C3CCNC(=O)CC3)nn2-c2ccccc2)c1 | {
"ESOL (logS)": -9.204813000000001,
"LogP": 4.346600000000003,
"Molecular Weight": 416.52500000000015,
"QED": 0.6273540692538451
} | C25H28N4O2 | ['[8*]CCC', '[16*]c1cccc([16*])c1', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCNC(=O)CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCNC(=O)CC1', ['6', '15']], ['[8*]CCC', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1cccc([16*])c1', ['14'... |
CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cccc(F)c4)c3c2)n1 | {
"ESOL (logS)": -8.986631200000001,
"LogP": 4.404500000000003,
"Molecular Weight": 375.4510000000001,
"QED": 0.5242912732323419
} | C22H22FN5 | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1cncc([14*])n1', '[16*]c1ccc2[nH]cc([16*])c2c1', '[16*]c1cccc(F)c1'] | [['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cncc([14*])n1', ['5', '14']], ['[14*]c1cncc([14*])n1', '[16*]c1ccc2[nH]cc([16*])c2c1', ['14', '16']], ['[16*]c1ccc2[nH]cc([16*])c2c1', '[16*]c1cccc(F)c1', ['16', '16']]] |
COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-] | {
"ESOL (logS)": -7.320718800000002,
"LogP": 3.2707000000000024,
"Molecular Weight": 341.319,
"QED": 0.35887359550306025
} | C18H15NO6 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([N+](=O)[O-])c1', '[6*]C(=O)C=[7*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([N+](=O)[O-])c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc2c(c1)OCCO2', ['6', '16']], ['[7*]=Cc1ccc([16*])c([N+](=O)[O-])c1', '[6*]C(=O)C=[7*]', ['7', '7']]] |
CN1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cs2)CC1 | {
"ESOL (logS)": -8.4837722,
"LogP": 2.6331800000000003,
"Molecular Weight": 495.62400000000025,
"QED": 0.6434071577791673
} | C26H30FN5O2S | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[16*]c1ccc([16*])c(F)c1', '[4*][C@H](C#N)C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@H]1N[C@@H]2CC[C@H]1C2'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C#N)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@H]1N[C@@H]2CC[C@H]1C2', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[4*][C@H](C#N)C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8'... |
NC(=O)c1cccc(NC(=O)CCc2ccc3c(c2)OCO3)c1 | {
"ESOL (logS)": -6.39428,
"LogP": 2.0854999999999997,
"Molecular Weight": 312.32500000000005,
"QED": 0.8841381950837622
} | C17H16N2O4 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COCCN1C[C@H]2[C@@H](C1)[C@@H]2c1cc(-c2cnc(N)c(Cl)c2)nn1CC(C)C | {
"ESOL (logS)": -8.946401200000002,
"LogP": 3.128300000000002,
"Molecular Weight": 389.93100000000015,
"QED": 0.7873580017090368
} | C20H28ClN5O | ['[3*]OC', '[4*]CC[4*]', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', '[9*]n1nc([14*])cc1[14*]', '[16*]c1cnc(N)c(Cl)c1', '[8*]CC(C)C'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', ['4', '5']], ['[8*]CC(C)C', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[9*]n1nc([14*])cc1[14*]', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', ['14', '15']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1cnc(N)c(Cl)c1', ['14', '16']]] |
COc1ccc(F)cc1C(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C | {
"ESOL (logS)": -7.941090600000001,
"LogP": 3.0215400000000017,
"Molecular Weight": 347.3420000000001,
"QED": 0.6411795581402154
} | C18H18FNO5 | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[4*]CC([6*])=O', '[16*]c1ccc(F)cc1[16*]', ['6', '16']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']]] |
CCOCC1COCCC12CCN(c1ncc(F)cn1)CC2 | {
"ESOL (logS)": -5.821626,
"LogP": 2.2753000000000005,
"Molecular Weight": 309.38500000000005,
"QED": 0.8537250067720461
} | C16H24FN3O2 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC2(CCOCC2[15*])CC1', '[14*]c1ncc(F)cn1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCC2(CCOCC2[15*])CC1', '[14*]c1ncc(F)cn1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCC2(CCOCC2[15*])CC1', ['8', '15']]] |
O=C(CCNC(=O)c1ccco1)NC1(c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -7.814071400000001,
"LogP": 2.8584000000000014,
"Molecular Weight": 332.78700000000015,
"QED": 0.8540870128636049
} | C17H17ClN2O3 | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[15*]C1([15*])CC1', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
Cc1nc(-c2ccncc2)ncc1C(C)NC(=O)NCc1ccccc1 | {
"ESOL (logS)": -7.4446910000000015,
"LogP": 3.407420000000001,
"Molecular Weight": 347.4220000000001,
"QED": 0.7411355969295816
} | C20H21N5O | ['[14*]c1ncc([16*])c(C)n1', '[16*]c1ccncc1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1ncc([16*])c(C)n1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1ncc([16*])c(C)n1', '[16*]c1ccncc1', ... |
O=C(NCC1CCCO1)C1CCN(C(=O)c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -5.8522772,
"LogP": 1.9730999999999992,
"Molecular Weight": 334.3910000000001,
"QED": 0.915823525917813
} | C18H23FN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC1(C)N=C(N)N=C(N)N1c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -3.0779596,
"LogP": 1.8909,
"Molecular Weight": 285.273,
"QED": 0.8265333986738291
} | C12H14F3N5 | ['[5*]N1C(N)=NC(N)=NC1(C)C', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[5*]N1C(N)=NC(N)=NC1(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(C)c1ccc(/C=C/C(=O)NC2CCCCC2)cc1 | {
"ESOL (logS)": -7.042127800000001,
"LogP": 4.272100000000004,
"Molecular Weight": 271.4039999999999,
"QED": 0.8139650806054641
} | C18H25NO | ['[8*]C(C)C', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', ['7', '7']], ['[8*]C(C)C', '[7*]=Cc1ccc([16*])cc1', ['8', '16']]] |
CN(O)C(=O)CCCC(c1ccccc1)P(=O)(O)O | {
"ESOL (logS)": -6.8766414,
"LogP": 1.9233000000000002,
"Molecular Weight": 287.252,
"QED": 0.421637453264114
} | C12H18NO5P | ['[8*]C(CCCC(=O)N(C)O)P(=O)(O)O', '[16*]c1ccccc1'] | [['[8*]C(CCCC(=O)N(C)O)P(=O)(O)O', '[16*]c1ccccc1', ['8', '16']]] |
CS(=O)(=O)c1ccc(Oc2ccccc2)c(S(C)(=O)=O)c1 | {
"ESOL (logS)": -5.933766000000001,
"LogP": 2.2859000000000007,
"Molecular Weight": 326.3950000000001,
"QED": 0.8612172400693285
} | C14H14O5S2 | ['[16*]c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2Cc1ocnc1-c1ccccc1 | {
"ESOL (logS)": -6.917616800000003,
"LogP": 3.623500000000001,
"Molecular Weight": 402.3890000000002,
"QED": 0.47151392915812673
} | C21H15FN6O2 | ['[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc(F)c(O)c1', '[8*]C[8*]', '[14*]c1ncoc1[14*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1nc([14*])c2c(N)ncnc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1ncoc1[14*]', ['8', '14']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[16*]c1ccc(F)c(O)c1', ['14', '16']], ['[14*]c1ncoc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CCc1cccc(NC(=O)NCCNS(=O)(=O)CC)c1 | {
"ESOL (logS)": -7.3054292,
"LogP": 1.3097999999999996,
"Molecular Weight": 299.3960000000001,
"QED": 0.6633824459673844
} | C13H21N3O3S | ['[8*]CC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)CC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=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*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc3[nH]cnc23)cc1F | {
"ESOL (logS)": -9.585849600000003,
"LogP": 3.036320000000001,
"Molecular Weight": 555.6400000000003,
"QED": 0.3493542025913853
} | C25H30FN9O3S | ['[3*]OC', '[14*]c1ncc([16*])cc1F', '[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', '[4*][C@H]([8*])C', '[5*]N1CCN([5*])[C@@H](C)C1', '[12*]S(C)(=O)=O', '[14*]c1nc(C)nc2[nH]cnc12'] | [['[3*]OC', '[14*]c1ncc([16*])cc1F', ['3', '14']], ['[4*][C@H]([8*])C', '[5*]N1CCN([5*])[C@@H](C)C1', ['4', '5']], ['[5*]N1CCN([5*])[C@@H](C)C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1F', ['5', '16']], ['[4*][C@H]([8*])C', '[14*]c1nc... |
CNC(=O)C1CCN(c2nc3c(-c4cccc(C)c4)csc3c(=O)[nH]2)CC1 | {
"ESOL (logS)": -5.810556400000001,
"LogP": 2.9224200000000007,
"Molecular Weight": 382.48900000000015,
"QED": 0.730095285348563
} | C20H22N4O2S | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc2c([16*])csc2c(=O)[nH]1', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc2c([16*])csc2c(=O)[nH]1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[14*]c1nc2c([16*])csc2c(=O)[nH]1', '[16*]c1cccc(C)c1', ['16', '16']]] |
S=C(NCc1cccnc1)SCCc1nnc(-c2cccnc2)o1 | {
"ESOL (logS)": -7.780786800000001,
"LogP": 2.8770000000000016,
"Molecular Weight": 357.46400000000006,
"QED": 0.6749951656390379
} | C16H15N5OS2 | ['[5*]NC(=S)S[11*]', '[4*]C[8*]', '[16*]c1cccnc1', '[4*]CC[8*]', '[14*]c1nnc([14*])o1', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]NC(=S)S[11*]', ['4', '5']], ['[4*]CC[8*]', '[5*]NC(=S)S[11*]', ['4', '11']], ['[4*]CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1cccnc1', ['14', '16']]] |
CCCOc1cccc(C(=O)NCc2ccccc2)c1 | {
"ESOL (logS)": -7.897334800000001,
"LogP": 3.405400000000002,
"Molecular Weight": 269.344,
"QED": 0.8724288602669587
} | C17H19NO2 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc(C(=O)NCCC2CNc3ccccc32)c1O | {
"ESOL (logS)": -6.150280600000001,
"LogP": 3.0298200000000013,
"Molecular Weight": 296.37000000000006,
"QED": 0.8124557271805704
} | C18H20N2O2 | ['[16*]c1cccc(C)c1O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC1CNc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC1CNc2ccccc21', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1O', ['6', '16']]] |
CCOC(CC(=O)O)c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1 | {
"ESOL (logS)": -10.3212854,
"LogP": 5.338000000000004,
"Molecular Weight": 355.2170000000001,
"QED": 0.7285690493119054
} | C17H16Cl2O4 | ['[4*]CC', '[3*]O[3*]', '[4*]C([8*])CC(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(Cl)c1', ['3', '16']], ['[4*]C([8*])CC(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)[C@@]3(C)CCN3)C1)CC2 | {
"ESOL (logS)": -5.601651200000004,
"LogP": 0.8464000000000016,
"Molecular Weight": 493.6160000000005,
"QED": 0.632928918630133
} | C25H35N9O2 | ['[5*]N1CCOC[C@@H]1C', '[5*]N1CCc2c([14*])nc([14*])nc21', '[16*]c1cnc(N)nc1', '[5*]N1CC[C@@]([15*])(C)C1', '[1*]C([6*])=O', '[13*][C@@]1(C)CCN1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@]([15*])(C)C1', ['1', '5']], ['[5*]N1CC[C@@]([15*])(C)C1', '[5*]N1CCc2c([14*])nc([14*])nc21', ['4', '5']], ['[5*]N1CCOC[C@@H]1C', '[5*]N1CCc2c([14*])nc([14*])nc21', ['5', '14']], ['[1*]C([6*])=O', '[13*][C@@]1(C)CCN1', ['6', '13']], ['[5*]N1CCc2c([14*])nc([14*])nc21', '[16*]c1cnc(N)nc1',... |
Cc1cc(F)ccc1NC(=O)COc1ccccc1F | {
"ESOL (logS)": -6.394227600000001,
"LogP": 3.290720000000001,
"Molecular Weight": 277.27,
"QED": 0.9308907123775862
} | C15H13F2NO2 | ['[16*]c1ccc(F)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1C', ['5', '16']]] |
Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1.[K+] | {
"ESOL (logS)": -4.834198200000002,
"LogP": -2.716479999999997,
"Molecular Weight": 482.5130000000002,
"QED": 0.35934211270007405
} | C20H20FKN6O5 | ['[14*]c1nnc(C)o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])(C)C', '[14*]c1nc([14*])n(C)c(=O)c1[O-]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[K+]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nnc(C)o1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])n(C)c(=O)c1[O-]', ['6', '14']], ['[4*]C([8*])(C)C', '[14*]c... |
CCCn1nc(C(=O)NCc2ccccc2OC)ccc1=O | {
"ESOL (logS)": -6.7552422,
"LogP": 1.5919,
"Molecular Weight": 301.346,
"QED": 0.8791389766109323
} | C16H19N3O3 | ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCNC(=O)CSc1nnc2cc(C)c3ccc(OC)cc3n12 | {
"ESOL (logS)": -6.656024200000002,
"LogP": 2.4277200000000008,
"Molecular Weight": 330.41300000000007,
"QED": 0.727779259535345
} | C16H18N4O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc2cc(C)c3ccc([16*])cc3n12', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nnc2cc(C)c3ccc([16*])cc3n12', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc2cc(C)c3ccc([16*])cc3n12', ['11', '14']]] |
Cl.NCCCOc1cc2ccccc2cc1C(=O)NCCCOc1ccccc1C(=O)Nc1ccc(Cl)cc1O | {
"ESOL (logS)": -15.337522000000003,
"LogP": 5.799400000000006,
"Molecular Weight": 584.5000000000003,
"QED": 0.12338022645671193
} | C30H31Cl2N3O5 | ['Cl', '[4*]CCCN', '[3*]O[3*]', '[16*]c1cc2ccccc2cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCN', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2ccccc2cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['... |
O=C1CCC/C1=C\c1ccc(Cl)cc1 | {
"ESOL (logS)": -3.9854984000000018,
"LogP": 3.4764000000000026,
"Molecular Weight": 206.672,
"QED": 0.6433954239173569
} | C12H11ClO | ['[7*]=C1CCCC1=O', '[7*]=Cc1ccc(Cl)cc1'] | [['[7*]=C1CCCC1=O', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']]] |
O=C(c1ccc(SCc2ccc3ccccc3n2)nc1)N1CCCC1 | {
"ESOL (logS)": -7.322248800000003,
"LogP": 4.158100000000004,
"Molecular Weight": 349.45900000000023,
"QED": 0.6637004178995212
} | C20H19N3OS | ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1ccc2ccccc2n1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc2ccccc2n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ccc([16*])cn1', ['11', '14']]] |
Cc1cc(C)n(-c2ccc(-c3ccc(C)c(S(=O)(=O)NCC[NH+]4CCCCCC4)c3)nn2)n1 | {
"ESOL (logS)": -8.658545800000002,
"LogP": 1.9917600000000002,
"Molecular Weight": 469.6350000000004,
"QED": 0.5519889013743836
} | C24H33N6O2S+ | ['[9*]n1nc(C)cc1C', '[14*]c1ccc([14*])nn1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', '[5*]N[5*]', '[4*]CC[4*]', '[5*][NH+]1CCCCCC1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*][NH+]1CCCCCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[9*]n1nc(C)cc1C', '[14*]c1ccc([14*])nn1', ['9', '14']], ['[14*]c1ccc([14*])nn1', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['14', '16']]] |
Cc1cc(CC(C)Nc2nccc(CCC(F)(F)F)n2)[nH]n1 | {
"ESOL (logS)": -7.745683,
"LogP": 3.046120000000001,
"Molecular Weight": 313.32699999999994,
"QED": 0.8600072483914164
} | C14H18F3N5 | ['[14*]c1cc(C)n[nH]1', '[4*]C(C)C[8*]', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[8*]CCC(F)(F)F'] | [['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]C(C)C[8*]', '[14*]c1cc(C)n[nH]1', ['8', '14']], ['[8*]CCC(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']]] |
CC(C)N(CCn1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21)C(C)C.Cl | {
"ESOL (logS)": -10.214423800000006,
"LogP": 6.594700000000007,
"Molecular Weight": 448.9940000000002,
"QED": 0.30394165992322414
} | C27H29ClN2O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[9*]n1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21', '[4*]C(C)C', 'Cl'] | [['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21', ['8', '9']]] |
O=C(NCc1ccccc1-c1ccsc1)c1ccncc1 | {
"ESOL (logS)": -6.717412800000002,
"LogP": 3.7401000000000018,
"Molecular Weight": 294.379,
"QED": 0.7961596337220294
} | C17H14N2OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[16*]c1ccsc1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccsc1', ['16', '16']]] |
C/C(=N/NC(N)=S)c1cnccn1 | {
"ESOL (logS)": -2.1558501999999997,
"LogP": 0.033799999999999664,
"Molecular Weight": 195.25100000000003,
"QED": 0.3954746159364755
} | C7H9N5S | ['C/C(=N/NC(N)=S)c1cnccn1'] | [] |
O=C(NCCc1ccccc1)C(=O)c1ccccc1 | {
"ESOL (logS)": -6.3162322,
"LogP": 2.2282,
"Molecular Weight": 253.30100000000002,
"QED": 0.6557767045752249
} | C16H15NO2 | ['[1*]C(=O)C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)c(C#N)c2)cc1 | {
"ESOL (logS)": -6.067164200000001,
"LogP": 2.3720800000000004,
"Molecular Weight": 349.79900000000004,
"QED": 0.8846251034639366
} | C15H12ClN3O3S | ['[5*]NC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc(Cl)c(C#N)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(C#N)c1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
COC(=O)Cc1nn(C)c2c1nnc1nc(Cc3ccccc3)nn12 | {
"ESOL (logS)": -4.7462756,
"LogP": 0.7122999999999995,
"Molecular Weight": 337.343,
"QED": 0.5056041160004223
} | C16H15N7O2 | ['[3*]OC', '[1*]C(=O)C[8*]', '[14*]c1nc2nnc3c([14*])nn(C)c3n2n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[14*]c1nc2nnc3c([14*])nn(C)c3n2n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nc2nnc3c([14*])nn(C)c3n2n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccccc1COC1CCN(C(=O)c2ccccn2)CC1 | {
"ESOL (logS)": -7.133963200000002,
"LogP": 2.9116000000000017,
"Molecular Weight": 326.3960000000001,
"QED": 0.8476112971814347
} | C19H22N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[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']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1cc(C)cc(NC(=O)c2ccc(-n3ccnc3)nc2)c1 | {
"ESOL (logS)": -5.518477600000001,
"LogP": 3.1364400000000003,
"Molecular Weight": 292.34200000000004,
"QED": 0.8064547228202729
} | C17H16N4O | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[9*]n1ccnc1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
CC(OCC1CCN(C(=O)OC(C)(C)C)C1)c1ccccn1 | {
"ESOL (logS)": -6.587923200000001,
"LogP": 3.4162000000000026,
"Molecular Weight": 306.40599999999995,
"QED": 0.8550628077289583
} | C17H26N2O3 | ['[4*]C([8*])C', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C([8*])C', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']]... |
O=C(Nc1ccc(F)cc1)C1CCN(C(=O)C2CC3CCC2O3)CC1 | {
"ESOL (logS)": -5.562981400000002,
"LogP": 2.5703000000000005,
"Molecular Weight": 346.40200000000016,
"QED": 0.9150897969355726
} | C19H23FN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[15*]C1CC2CCC1O2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC2CCC1O2', ['6', '15']]] |
Cc1ccsc1CCNC(=O)c1nc(-c2ccc(S(=O)(=O)N(C)C)cc2)no1 | {
"ESOL (logS)": -8.5666708,
"LogP": 2.32932,
"Molecular Weight": 420.5160000000002,
"QED": 0.6288759633639849
} | C18H20N4O4S2 | ['[14*]c1sccc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])n1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[4*]CC[8*]', '[14*]c1sccc1C', ['8', '14']], ['[14*]c1noc([14*])n1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['14', '16']]] |
Cl.OC(COc1ccc(Cl)cc1)CN1CCC(Cc2ccccc2)CC1 | {
"ESOL (logS)": -10.020825600000002,
"LogP": 4.4562000000000035,
"Molecular Weight": 396.35800000000023,
"QED": 0.7504475174566616
} | C21H27Cl2NO2 | ['Cl', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1ccc(N2CCN(CCNC(=O)Nc3ccc(OC)cc3)CC2)cc1 | {
"ESOL (logS)": -8.577503000000002,
"LogP": 2.4255000000000004,
"Molecular Weight": 412.4900000000002,
"QED": 0.6799621702895098
} | C22H28N4O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5... |
COc1cc(Cl)c(OC)c2c1CC(CC#N)C(=O)N2 | {
"ESOL (logS)": -4.970866599999999,
"LogP": 2.3816799999999994,
"Molecular Weight": 280.71099999999996,
"QED": 0.9226189910149036
} | C13H13ClN2O3 | ['[3*]OC', '[15*]C1Cc2c([16*])cc(Cl)c([16*])c2NC1=O', '[3*]OC', '[8*]CC#N'] | [['[3*]OC', '[15*]C1Cc2c([16*])cc(Cl)c([16*])c2NC1=O', ['3', '16']], ['[3*]OC', '[15*]C1Cc2c([16*])cc(Cl)c([16*])c2NC1=O', ['3', '16']], ['[8*]CC#N', '[15*]C1Cc2c([16*])cc(Cl)c([16*])c2NC1=O', ['8', '15']]] |
Cc1ccc(CC(=O)N2CCC[C@@H](C(=O)NC3CC3)C2)cc1 | {
"ESOL (logS)": -5.758966000000001,
"LogP": 2.0547199999999997,
"Molecular Weight": 300.40200000000004,
"QED": 0.9250311510379026
} | C18H24N2O2 | ['[16*]c1ccc(C)cc1', '[1*]C(=O)C[8*]', '[5*]N1CCC[C@@H]([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['6', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1occc1CN(C)C(=O)Nc1ccccc1OCCC(N)=O | {
"ESOL (logS)": -8.257362,
"LogP": 2.5061199999999997,
"Molecular Weight": 331.3720000000002,
"QED": 0.8142115599740462
} | C17H21N3O4 | ['[16*]c1ccoc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCC(N)=O'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']... |
COCc1cccc(C(=O)Nc2ccc(OC)c(OC)c2OC)c1 | {
"ESOL (logS)": -8.638474600000002,
"LogP": 3.1111000000000013,
"Molecular Weight": 331.3680000000001,
"QED": 0.8442951736827611
} | C18H21NO5 | ['[3*]OC', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1[16*]', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[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']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1[16*]', ['5',... |
COc1cccc(CNC(C)(C)CO)c1OCc1ccc(Cl)cc1 | {
"ESOL (logS)": -9.9196226,
"LogP": 3.7881000000000027,
"Molecular Weight": 349.85799999999995,
"QED": 0.7609757878226182
} | C19H24ClNO3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[4*]C(C)(C)CO', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(C... |
Nc1ccccc1OCC(=O)NCCc1ccccc1 | {
"ESOL (logS)": -6.890153399999999,
"LogP": 2.0065,
"Molecular Weight": 270.332,
"QED": 0.789133355096508
} | C16H18N2O2 | ['[16*]c1ccccc1N', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1N', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=CCNC(=O)c1ccc(NC(=O)c2nc3nccc(C)n3n2)cc1 | {
"ESOL (logS)": -6.1059176,
"LogP": 1.60082,
"Molecular Weight": 336.355,
"QED": 0.6892527563925935
} | C17H16N6O2 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2nccc(C)n2n1'] | [['[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*]c1nc2nccc(C)n2n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1C(=O)O | {
"ESOL (logS)": -7.1224951999999995,
"LogP": 1.8923999999999999,
"Molecular Weight": 351.33600000000007,
"QED": 0.724220545152993
} | C15H13NO7S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(=O)O', '[6*]C(=O)O'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['6', '16']]] |
CCCCCCC1NC(=O)/C(=C(/C)O)C1=O | {
"ESOL (logS)": -5.7762546,
"LogP": 1.8562999999999998,
"Molecular Weight": 225.28799999999998,
"QED": 0.324631676242303
} | C12H19NO3 | ['[8*]CCCCCC', '[7*]=C1C(=O)NC([13*])C1=O', '[7*]=C(C)O'] | [['[7*]=C1C(=O)NC([13*])C1=O', '[7*]=C(C)O', ['7', '7']], ['[8*]CCCCCC', '[7*]=C1C(=O)NC([13*])C1=O', ['8', '13']]] |
COC(=O)c1ccc(CCC(=O)Nc2n[nH]c(C)n2)cc1 | {
"ESOL (logS)": -5.7922460000000004,
"LogP": 1.4710199999999998,
"Molecular Weight": 288.307,
"QED": 0.8119888425506134
} | C14H16N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1n[nH]c(C)n1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(=O)Nc1nnc(SCc2ccc(C)cc2)s1 | {
"ESOL (logS)": -7.160197000000002,
"LogP": 3.487320000000002,
"Molecular Weight": 293.417,
"QED": 0.6770400804619203
} | C13H15N3OS2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
O=C(Nc1cccc(Br)c1)Oc1ccc2c(c1)CCCN2 | {
"ESOL (logS)": -5.9261174000000025,
"LogP": 4.418100000000003,
"Molecular Weight": 347.21200000000016,
"QED": 0.8456705742181713
} | C16H15BrN2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Br)c1', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCCN2'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCCN2', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']]] |
COc1ccc(Cl)cc1NC(=O)C(C)Oc1ccccc1C(N)=O | {
"ESOL (logS)": -7.8441782,
"LogP": 2.8534999999999995,
"Molecular Weight": 348.7860000000001,
"QED": 0.8393792528231263
} | C17H17ClN2O4 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[6*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
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