smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(c1cc2ccc(Br)cc2[nH]1)N1CCOCC1C1CC1 | {
"ESOL (logS)": -5.291495600000002,
"LogP": 3.181400000000002,
"Molecular Weight": 349.2280000000002,
"QED": 0.9052218352859085
} | C16H17BrN2O2 | ['[1*]C([6*])=O', '[14*]c1cc2ccc(Br)cc2[nH]1', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccc(Br)cc2[nH]1', ['6', '14']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
CC(C)(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"ESOL (logS)": -7.761793800000003,
"LogP": 3.2497000000000016,
"Molecular Weight": 414.5940000000003,
"QED": 0.801539825028861
} | C24H38N4O2 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1nccc2c1CCO2'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nccc2c1CCO2', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['8', '15']]] |
CC(=O)c1nn(-c2ccc(Cl)cc2)c2nc3sc(-c4ccccc4)c(C)c3c(=O)n12 | {
"ESOL (logS)": -7.398011200000003,
"LogP": 4.926320000000003,
"Molecular Weight": 434.9080000000002,
"QED": 0.37753337732215614
} | C22H15ClN4O2S | ['[6*]C(C)=O', '[9*]n1nc([14*])n2c(=O)c3c(C)c([14*])sc3nc12', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[6*]C(C)=O', '[9*]n1nc([14*])n2c(=O)c3c(C)c([14*])sc3nc12', ['6', '14']], ['[9*]n1nc([14*])n2c(=O)c3c(C)c([14*])sc3nc12', '[16*]c1ccc(Cl)cc1', ['9', '16']], ['[9*]n1nc([14*])n2c(=O)c3c(C)c([14*])sc3nc12', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(NC(=O)NC2CCC(O)CC2)ccc1F | {
"ESOL (logS)": -4.2534048,
"LogP": 2.55912,
"Molecular Weight": 266.316,
"QED": 0.770077862581641
} | C14H19FN2O2 | ['[16*]c1ccc(F)c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC(O)CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(C)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']]] |
CCCCN(CC)c1nc(C)nc2c1n(C)c(=O)n2-c1c(C)cc(C)nc1C | {
"ESOL (logS)": -8.315370800000002,
"LogP": 3.3742800000000024,
"Molecular Weight": 382.51200000000017,
"QED": 0.6536910490410209
} | C21H30N6O | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CC', '[9*]n1c(=O)n(C)c2c([14*])nc(C)nc21', '[16*]c1c(C)cc(C)nc1C'] | [['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[9*]n1c(=O)n(C)c2c([14*])nc(C)nc21', ['5', '14']], ['[9*]n1c(=O)n(C)c2c([14*])nc(C)nc21', '[16*]c1c(C)cc(C)nc1C', ['9', '16']]] |
O=C1CCOCCN1Cc1c(F)cccc1Cl | {
"ESOL (logS)": -4.189330399999999,
"LogP": 2.2279999999999998,
"Molecular Weight": 257.692,
"QED": 0.8131810502453971
} | C12H13ClFNO2 | ['[10*]N1CCOCCC1=O', '[8*]C[8*]', '[16*]c1c(F)cccc1Cl'] | [['[8*]C[8*]', '[10*]N1CCOCCC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1c(F)cccc1Cl', ['8', '16']]] |
CNC(=O)c1cc(NC(=O)Cc2c(F)cccc2F)ccc1F | {
"ESOL (logS)": -6.2003342,
"LogP": 2.644700000000001,
"Molecular Weight": 322.286,
"QED": 0.909047247932609
} | C16H13F3N2O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
N#Cc1c(CCCNC(=O)c2cccc(NC(=O)c3cccs3)c2)n[nH]c1N | {
"ESOL (logS)": -8.4058394,
"LogP": 2.53998,
"Molecular Weight": 394.46000000000004,
"QED": 0.4564830317577655
} | C19H18N6O2S | ['[14*]c1n[nH]c(N)c1C#N', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]CCC[8*]', '[14*]c1n[nH]c(N)... |
Cc1cccc(C(=O)N2CCCN(C(=O)COCC3CC3)CC2)c1 | {
"ESOL (logS)": -6.711209200000001,
"LogP": 2.09612,
"Molecular Weight": 330.4280000000001,
"QED": 0.8306003238355971
} | C19H26N2O3 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1nnc2ccc(NC3CCCOC3)nn12 | {
"ESOL (logS)": -2.9491855999999994,
"LogP": 1.0236199999999998,
"Molecular Weight": 233.27499999999995,
"QED": 0.8387169050208209
} | C11H15N5O | ['[14*]c1ccc2nnc(C)n2n1', '[5*]N[5*]', '[15*]C1CCCOC1'] | [['[5*]N[5*]', '[14*]c1ccc2nnc(C)n2n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCOC1', ['5', '15']]] |
O=C(NCC(=O)N1CCCC1Cc1ccccc1)c1cccc(F)c1 | {
"ESOL (logS)": -7.209663600000001,
"LogP": 2.789200000000001,
"Molecular Weight": 340.3980000000001,
"QED": 0.9098398778917677
} | C20H21FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCn1nnc2c([N+](=O)[O-])cccc21 | {
"ESOL (logS)": -3.0379256,
"LogP": 1.3594,
"Molecular Weight": 192.178,
"QED": 0.5314555164928306
} | C8H8N4O2 | ['[8*]CC', '[9*]n1nnc2c([N+](=O)[O-])cccc21'] | [['[8*]CC', '[9*]n1nnc2c([N+](=O)[O-])cccc21', ['8', '9']]] |
CCNC(=O)c1ccc(CNC(=O)CC(C)c2ccccc2)cc1 | {
"ESOL (logS)": -8.8125978,
"LogP": 3.2463000000000024,
"Molecular Weight": 324.424,
"QED": 0.8212135888371467
} | C20H24N2O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC([8*])C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)CC([8*])C', '[16*]c1ccccc1', [... |
CC(Cc1ccco1)NC(=O)CN(C)S(C)(=O)=O | {
"ESOL (logS)": -5.788386399999999,
"LogP": 0.21820000000000017,
"Molecular Weight": 274.342,
"QED": 0.8043937512869878
} | C11H18N2O4S | ['[4*]C(C)C[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C(C)C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COCCn1ccc2ccc(NC(=O)N[C@@H]3CCCc4occc43)cc21 | {
"ESOL (logS)": -7.905490400000002,
"LogP": 4.079800000000002,
"Molecular Weight": 353.42200000000014,
"QED": 0.7261096178822061
} | C20H23N3O3 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1ccc2ccc([16*])cc21', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[C@@H]1CCCc2occc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[C@@H]1CCCc2occc21', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1ccc2ccc([16*])cc21', ['5', '16']], ['[4*]CC[8*]', '[9*]n1ccc2ccc([16*])cc21', ['8', '9']]] |
Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)N(C)Cc4ccc(Cl)cc4)cc3)c2)o1 | {
"ESOL (logS)": -9.699927800000003,
"LogP": 5.946040000000004,
"Molecular Weight": 431.9230000000001,
"QED": 0.39166595087852274
} | C25H22ClN3O2 | ['[14*]c1nnc(C)o1', '[16*]c1ccc(C)c([16*])c1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Cl)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([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[14*]c1nnc(C)o1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']], ['[16*]c1ccc(C)c([16*])c1', '[16*]c1ccc([16*])cc1', ['16', '16... |
O=C(Cn1ncc2ccccc2c1=O)Nc1nc2c(s1)CCC2 | {
"ESOL (logS)": -4.8692142,
"LogP": 1.9803999999999997,
"Molecular Weight": 326.3810000000001,
"QED": 0.7982634376034408
} | C16H14N4O2S | ['[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc2c1=O', '[5*]N[5*]', '[14*]c1nc2c(s1)CCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CCC2', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2ccccc2c1=O', ['8', '9']]] |
CC(C)CN(Cc1ccccn1)C(=O)c1cnc(-c2ccncc2)nc1 | {
"ESOL (logS)": -8.140176400000001,
"LogP": 3.232000000000002,
"Molecular Weight": 347.422,
"QED": 0.6844151254465229
} | C20H21N5O | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[14*]c1ncc([16*])cn1', '[16*]c1ccncc1', ['14', '16']]] |
CC1(C)OC(c2ccnc(NCCC#N)n2)=C(c2cc(Cl)cc(NS(=O)(=O)c3c(F)cccc3F)c2F)C1=O | {
"ESOL (logS)": -11.782950800000002,
"LogP": 4.919880000000002,
"Molecular Weight": 577.9720000000001,
"QED": 0.360356588107013
} | C25H19ClF3N5O4S | ['[14*]c1nccc(C2=C(c3cc(Cl)cc([16*])c3F)C(=O)C(C)(C)O2)n1', '[5*]N[5*]', '[4*]CCC#N', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(F)cccc1F'] | [['[4*]CCC#N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(F)cccc1F', ['5', '12']], ['[5*]N[5*]', '[14*]c1nccc(C2=C(c3cc(Cl)cc([16*])c3F)C(=O)C(C)(C)O2)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nccc(C2=C(c3cc(Cl)cc([16*])c3F)C(=O)C(C)(C)O2)n1', ['5', '16']]] |
O=c1cc(-c2ccccc2)oc2cc(OCC(O)COc3ccc4c(=O)cc(-c5ccccc5)oc4c3)ccc12 | {
"ESOL (logS)": -12.346620600000005,
"LogP": 6.052100000000006,
"Molecular Weight": 532.5480000000002,
"QED": 0.25468335520540647
} | C33H24O7 | ['[14*]c1cc(=O)c2ccc([16*])cc2o1', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[14*]c1cc(=O)c2ccc([16*])cc2o1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2ccc([16*])cc2o1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc(=O)c2ccc([16*])cc2o1', ['3', '16']], ['[14*]c1cc(=O)c2ccc([16*])cc2o1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1cc(=O)c2ccc([16*])cc2o1', '[1... |
O=C(CCc1ccccc1)OC/C=C/c1ccccc1 | {
"ESOL (logS)": -8.241062000000001,
"LogP": 3.8758000000000026,
"Molecular Weight": 266.34,
"QED": 0.7417093325208273
} | C18H18O2 | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]CC=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[4*]CC=[7*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(NC(=O)CCc1c(C)nc(-c2ccncc2)[nH]c1=O)C(C)C | {
"ESOL (logS)": -8.400090200000001,
"LogP": 2.6237200000000005,
"Molecular Weight": 342.4430000000001,
"QED": 0.8094926459687317
} | C19H26N4O2 | ['[4*]C(CC)C(C)C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nc(C)c([16*])c(=O)[nH]1', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(C)c([16*])c(=O)[nH]1', ['8', '16']], ['[14*]c1nc(C)c([16*])c(=O)[nH]1', '[16*]c1ccncc1', ['14', '16']]] |
CCN(CC)CCOc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC.Cl | {
"ESOL (logS)": -14.297638200000003,
"LogP": 5.033800000000006,
"Molecular Weight": 451.99100000000016,
"QED": 0.4214952705786605
} | C24H34ClNO5 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC', '[3*]OC', 'Cl'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([1... |
N#CC(NCCc1ccccc1)c1ccc(C(C#N)NCCc2ccccc2)cc1 | {
"ESOL (logS)": -12.112789200000005,
"LogP": 4.480560000000004,
"Molecular Weight": 394.52200000000016,
"QED": 0.5317599502846942
} | C26H26N4 | ['[4*]C([8*])C#N', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C#N', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C#N', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])C#N', '[16*]c1ccc([16*])cc1', [... |
O=C(c1ccn(-c2ccccc2Cl)n1)N1CCSCC1 | {
"ESOL (logS)": -4.674658200000001,
"LogP": 2.7147000000000014,
"Molecular Weight": 307.80600000000004,
"QED": 0.8560042364885337
} | C14H14ClN3OS | ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', '[16*]c1ccccc1Cl', '[5*]N1CCSCC1'] | [['[1*]C([6*])=O', '[5*]N1CCSCC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1ccccc1Cl', ['9', '16']]] |
COc1cccc(CNC(=O)c2cn[nH]c2-c2cccc(Cl)c2)c1 | {
"ESOL (logS)": -7.640428600000002,
"LogP": 3.668700000000001,
"Molecular Weight": 341.798,
"QED": 0.7437209988071247
} | C18H16ClN3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1[nH]ncc1[16*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]ncc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1[nH]ncc1[16*]', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
Cc1cnc2c(c1)nc(C1CCCCC1)n2CCCC#N | {
"ESOL (logS)": -6.8642802000000005,
"LogP": 4.091200000000002,
"Molecular Weight": 282.39099999999996,
"QED": 0.7935049978114128
} | C17H22N4 | ['[9*]n1c([14*])nc2cc(C)cnc21', '[15*]C1CCCCC1', '[8*]CCCC#N'] | [['[8*]CCCC#N', '[9*]n1c([14*])nc2cc(C)cnc21', ['8', '9']], ['[9*]n1c([14*])nc2cc(C)cnc21', '[15*]C1CCCCC1', ['14', '15']]] |
Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccccn2)c1 | {
"ESOL (logS)": -6.978135600000001,
"LogP": 3.8946200000000015,
"Molecular Weight": 331.37500000000006,
"QED": 0.7615963602134714
} | C20H17N3O2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
O=c1ccn2c(-c3ccc(F)cc3F)cccc2c1-c1c(F)cccc1F | {
"ESOL (logS)": -6.747402400000002,
"LogP": 5.189900000000002,
"Molecular Weight": 369.31700000000006,
"QED": 0.44575490481300617
} | C21H11F4NO | ['[14*]c1cccc2c([16*])c(=O)ccn12', '[16*]c1ccc(F)cc1F', '[16*]c1c(F)cccc1F'] | [['[14*]c1cccc2c([16*])c(=O)ccn12', '[16*]c1ccc(F)cc1F', ['14', '16']], ['[14*]c1cccc2c([16*])c(=O)ccn12', '[16*]c1c(F)cccc1F', ['16', '16']]] |
CC(=O)c1ccccc1NC(=O)C(C)N1CCN(C(=O)N(C)C)CC1 | {
"ESOL (logS)": -5.572574200000001,
"LogP": 1.5153999999999999,
"Molecular Weight": 346.4310000000001,
"QED": 0.839106821587825
} | C18H26N4O3 | ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1ncc(C(=O)Nc2ncnc3oc(C)c(C)c23)s1 | {
"ESOL (logS)": -4.4454802,
"LogP": 2.856860000000001,
"Molecular Weight": 288.332,
"QED": 0.7838274540607933
} | C13H12N4O2S | ['[14*]c1cnc(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncnc2oc(C)c(C)c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncnc2oc(C)c(C)c12', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnc(C)s1', ['6', '14']]] |
CN(c1c([N+](=O)[O-])ccc(F)c1F)C1CCC([NH3+])CC1 | {
"ESOL (logS)": -4.7443214000000005,
"LogP": 1.8622999999999998,
"Molecular Weight": 286.302,
"QED": 0.6805315071835102
} | C13H18F2N3O2+ | ['[5*]N([5*])C', '[16*]c1c([N+](=O)[O-])ccc(F)c1F', '[15*]C1CCC([NH3+])CC1'] | [['[5*]N([5*])C', '[16*]c1c([N+](=O)[O-])ccc(F)c1F', ['5', '16']], ['[5*]N([5*])C', '[15*]C1CCC([NH3+])CC1', ['5', '15']]] |
Cc1c(C(=O)N2CCOCC2)nc2ccc(Cl)cn12 | {
"ESOL (logS)": -3.1644750000000004,
"LogP": 1.7685199999999999,
"Molecular Weight": 279.727,
"QED": 0.7992080896483615
} | C13H14ClN3O2 | ['[14*]c1nc2ccc(Cl)cn2c1C', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccc(Cl)cn2c1C', ['6', '14']]] |
c1ccc(-n2nnnc2N2CCN(Cc3ccsc3)CC2)cc1 | {
"ESOL (logS)": -5.6508398,
"LogP": 2.046,
"Molecular Weight": 326.4290000000001,
"QED": 0.73429668249057
} | C16H18N6S | ['[16*]c1ccccc1', '[9*]n1nnnc1[14*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1nnnc1[14*]', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
Cc1noc(C(C)OC(=O)c2ccccc2COc2ccccc2)n1 | {
"ESOL (logS)": -8.423113200000001,
"LogP": 3.875020000000003,
"Molecular Weight": 338.363,
"QED": 0.635129911464909
} | C19H18N2O4 | ['[14*]c1nc(C)no1', '[4*]C([8*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C([8*])C', '[14*]c1nc(C)no1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '... |
COC1=CC(=O)C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=O.[Cl-] | {
"ESOL (logS)": -7.2386832000000005,
"LogP": 0.593,
"Molecular Weight": 448.8860000000001,
"QED": 0.40946766009426533
} | C26H22ClO3P | ['COC1=CC(=O)C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=O', '[Cl-]'] | [] |
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 | {
"ESOL (logS)": -5.653997400000001,
"LogP": 2.5798000000000005,
"Molecular Weight": 381.4070000000001,
"QED": 0.7555026607723393
} | C21H20FN3O3 | ['[5*]N1CCN(C)CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[6*]C(=O)O', '[16*]c1ccccc1'] | [['[5*]N1CCN(C)CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[16*]c1ccccc1', ['9', '16']]] |
O=C(NCC(O)c1ccncc1)c1ccc(-n2ccnn2)cc1 | {
"ESOL (logS)": -5.6390308000000005,
"LogP": 1.1257000000000001,
"Molecular Weight": 309.329,
"QED": 0.7366518644441058
} | C16H15N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccncc1', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1ccncc1', ['8', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1cc(C(C)C(=O)N2CCCC(n3cccn3)C2)c(C)o1 | {
"ESOL (logS)": -5.592506200000001,
"LogP": 3.0601400000000014,
"Molecular Weight": 301.3900000000001,
"QED": 0.8752083950402278
} | C17H23N3O2 | ['[16*]c1cc(C)oc1C', '[1*]C(=O)C([8*])C', '[5*]N1CCCC([15*])C1', '[9*]n1cccn1'] | [['[1*]C(=O)C([8*])C', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C([8*])C', '[16*]c1cc(C)oc1C', ['8', '16']], ['[9*]n1cccn1', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
Cc1nc(-c2cc(C(C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c2nc[nH]c2n1 | {
"ESOL (logS)": -9.601466799999999,
"LogP": 3.2800200000000004,
"Molecular Weight": 544.0409999999999,
"QED": 0.29603497858053673
} | C23H26ClN9O3S | ['[14*]c1nc(C)nc2[nH]cnc12', '[14*]c1ncc([16*])cc1[16*]', '[4*]C([8*])C', '[5*]N1CCOCC1', '[5*]N[5*]', '[16*]c1cnc(Cl)c([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[4*]C([8*])C', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc([16*])cc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cnc(Cl)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cnc(Cl)c([16*])c1', ['5', '16']], ['[4*]C([8*])C', '[14*]c1ncc([16*])cc1[16*]', ['8', '16']... |
COc1ccc(OC)c(C(C)NC(=O)Nc2cnccc2C)c1 | {
"ESOL (logS)": -7.171962200000001,
"LogP": 3.2899200000000013,
"Molecular Weight": 315.37300000000005,
"QED": 0.8878126488345015
} | C17H21N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cnccc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnccc1C', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccc([... |
CC(C)NC(=O)C1CCCN(C(=O)C(C)(C)C)C1 | {
"ESOL (logS)": -3.830409799999999,
"LogP": 1.7956999999999994,
"Molecular Weight": 254.37399999999994,
"QED": 0.8165627593028687
} | C14H26N2O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
O=C(NCCCn1cccn1)c1cccnc1N1CCCC1 | {
"ESOL (logS)": -6.810135600000001,
"LogP": 1.6983999999999997,
"Molecular Weight": 299.37800000000016,
"QED": 0.8246947497455782
} | C16H21N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1', '[14*]c1ncccc1[16*]', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']]] |
CC(=O)N(C)CC(=O)Nc1nc(-c2cccs2)cs1 | {
"ESOL (logS)": -5.6771038,
"LogP": 2.2884,
"Molecular Weight": 295.389,
"QED": 0.9410348447353636
} | C12H13N3O2S2 | ['[1*]C(C)=O', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1cccs1'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
CCNC(=O)C1CCN(C(=O)c2ccc(C#N)cc2)CC1 | {
"ESOL (logS)": -4.5394968,
"LogP": 1.5465799999999998,
"Molecular Weight": 285.3470000000001,
"QED": 0.9153172482030416
} | C16H19N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
CN([C@@H](C[NH3+])c1cncn1C1CC1)[C@@H]1CCC[NH+](C)C1 | {
"ESOL (logS)": -4.381715400000002,
"LogP": -0.8900999999999968,
"Molecular Weight": 279.432,
"QED": 0.7346346890626219
} | C15H29N5+2 | ['[5*]N([5*])C', '[4*][C@H]([8*])C[NH3+]', '[9*]n1cncc1[14*]', '[15*]C1CC1', '[15*][C@@H]1CCC[NH+](C)C1'] | [['[4*][C@H]([8*])C[NH3+]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[15*][C@@H]1CCC[NH+](C)C1', ['5', '15']], ['[4*][C@H]([8*])C[NH3+]', '[9*]n1cncc1[14*]', ['8', '14']], ['[9*]n1cncc1[14*]', '[15*]C1CC1', ['9', '15']]] |
O=C(c1ccc(F)cc1)N1CCN(Cc2cnc3ccccn23)CC1 | {
"ESOL (logS)": -5.4257752,
"LogP": 2.431400000000001,
"Molecular Weight": 338.386,
"QED": 0.7364486960546783
} | C19H19FN4O | ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cnc2ccccn12'] | [['[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(F)cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc2ccccn12', ['8', '14']]] |
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H]([C@@H](N=[N+]=[N-])C(=O)[C@@]21C)[C@@]1(C)CC[C@@H](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O | {
"ESOL (logS)": -11.135888400000006,
"LogP": 5.175700000000005,
"Molecular Weight": 545.6770000000005,
"QED": 0.14090347726966573
} | C29H43N3O7 | ['[3*]OC', '[1*]C(=O)CC[C@H]([8*])C', '[15*][C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H]([15*])[C@@H]1[C@@H]2[C@@H](N=[N+]=[N-])C(=O)[C@]2(C)[C@@H]([15*])CC[C@@H]12', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)CC[C@H]([8*])C', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H]([15*])[C@@H]1[C@@H]2[C@@H](N=[N+]=[N-])C(=O)[C@]2(C)[C@@H]([15*])CC[C@@H]12', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1CC[C@@]2(C)... |
COc1ccc(C)cc1C(=O)Cn1cnc(C2CCC2)cc1=O | {
"ESOL (logS)": -6.854441400000002,
"LogP": 2.710720000000001,
"Molecular Weight": 312.3690000000001,
"QED": 0.7964816932683596
} | C18H20N2O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[6*]C(=O)C[8*]', '[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1'] | [['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cnc([14*])cc1=O', ['8', '9']], ['[9*]n1cnc([14*])cc1=O', '[15*]C1CCC1', ['14', '15']]] |
CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccc(C(=O)OC)cc1)[C@@H]23 | {
"ESOL (logS)": -9.133362800000002,
"LogP": 4.338200000000004,
"Molecular Weight": 384.5640000000001,
"QED": 0.6832993058985564
} | C24H36N2O2 | ['[8*]CCCC', '[5*]N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1[13*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CCCC', '[5*]N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -0.006807600000003244,
"LogP": -4.693499999999994,
"Molecular Weight": 337.37300000000005,
"QED": 0.24745565229190877
} | C13H27N3O7 | ['[8*][C@H](C)O', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1N', '[3*]O[3*]', '[15*][C@H]1[C@H](O)[C@@H](O)[C@H](N)C[C@@H]1N'] | [['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1N', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1[C@H](O)[C@@H](O)[C@H](N)C[C@@H]1N', ['3', '15']], ['[8*][C@H](C)O', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1N', ['8', '13']]] |
Cn1c(NCc2ccccn2)c(C#N)c(=O)n(C)c1=O | {
"ESOL (logS)": -3.1904873999999994,
"LogP": -0.03722000000000025,
"Molecular Weight": 271.28,
"QED": 0.8453676662492932
} | C13H13N5O2 | ['[14*]c1c(C#N)c(=O)n(C)c(=O)n1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1c(C#N)c(=O)n(C)c(=O)n1C', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2ccncc2)C(=O)O)cc1 | {
"ESOL (logS)": -10.593709600000002,
"LogP": 2.7057,
"Molecular Weight": 470.5030000000002,
"QED": 0.5076455784273737
} | C23H22N2O7S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[4*][C@H](C[8*])C(=O)O', '[16*]c1ccncc1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@H](C[8*])C(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[4*][C@H](C[8*])C(=O)O', '[16*]c1cc... |
O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -7.705933600000004,
"LogP": 4.484200000000004,
"Molecular Weight": 399.4980000000003,
"QED": 0.7018086082943105
} | C24H25N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1nnc([14*])n1', '[16*]c1ccccc1', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CCCN1CCc2nc(N)c(C#N)c(-c3cc(C)c(C)o3)c2C1 | {
"ESOL (logS)": -5.5921508000000015,
"LogP": 3.1804200000000025,
"Molecular Weight": 310.40100000000007,
"QED": 0.9415612438760153
} | C18H22N4O | ['[4*]CCC', '[5*]N1CCc2nc(N)c(C#N)c([16*])c2C1', '[14*]c1cc(C)c(C)o1'] | [['[4*]CCC', '[5*]N1CCc2nc(N)c(C#N)c([16*])c2C1', ['4', '5']], ['[14*]c1cc(C)c(C)o1', '[5*]N1CCc2nc(N)c(C#N)c([16*])c2C1', ['14', '16']]] |
Nc1c(Cl)cc(C(O)CNCCCCCCCCCc2ccccn2)cc1Cl | {
"ESOL (logS)": -15.136589200000003,
"LogP": 5.5670000000000055,
"Molecular Weight": 424.41600000000005,
"QED": 0.29055119950117225
} | C22H31Cl2N3O | ['[16*]c1cc(Cl)c(N)c(Cl)c1', '[4*]CC([8*])O', '[5*]N[5*]', '[4*]CCCCCCCCC[8*]', '[14*]c1ccccn1'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCCCC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]CC([8*])O', '[16*]c1cc(Cl)c(N)c(Cl)c1', ['8', '16']]] |
COc1cccc(C(=O)N2CCN(CCC#N)CC2)c1 | {
"ESOL (logS)": -5.0916916,
"LogP": 1.3666800000000001,
"Molecular Weight": 273.33599999999996,
"QED": 0.83105128966674
} | C15H19N3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CCC#N'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCC#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1cc2nc(N3CCC[C@@H](N)C3)nc(N)c2cc1OC | {
"ESOL (logS)": -4.0755902,
"LogP": 1.1567,
"Molecular Weight": 303.36600000000004,
"QED": 0.8771658996686502
} | C15H21N5O2 | ['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', '[5*]N1CCC[C@@H](N)C1', '[3*]OC'] | [['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[5*]N1CCC[C@@H](N)C1', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['5', '14']]] |
Cc1nc(Oc2ccc3ccc(=O)oc3c2)c2c3c(sc2n1)CCCCC3 | {
"ESOL (logS)": -6.525820200000002,
"LogP": 5.167320000000003,
"Molecular Weight": 378.4530000000002,
"QED": 0.35567211559571565
} | C21H18N2O3S | ['[14*]c1nc(C)nc2sc3c(c12)CCCCC3', '[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1'] | [['[3*]O[3*]', '[14*]c1nc(C)nc2sc3c(c12)CCCCC3', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', ['3', '16']]] |
O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(Cc3ccc(F)cc3)c1=O)CCCCCC2 | {
"ESOL (logS)": -8.615720400000004,
"LogP": 4.212000000000003,
"Molecular Weight": 454.54200000000026,
"QED": 0.7083829664297345
} | C26H31FN2O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCCC1', '[6*]C(=O)O', '[9*]n1c2c(cc([16*])c1=O)CCCCCC2', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[15*]C1([15*])CCCCC1', ['6', '15']], ['[1*]C([6*])=O', '[9*]n1c2c(cc([16*])c1=O)CCCCCC2', ['6', '16']], ['[8*]C[8*]', '[9*]n1c2c(cc([16*])c1=O)CCCCCC2', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '1... |
CC(C)c1nnsc1CNC(=O)CCc1c[nH]c2ccccc12 | {
"ESOL (logS)": -8.057168200000001,
"LogP": 3.3918000000000017,
"Molecular Weight": 328.44100000000003,
"QED": 0.7284218854163507
} | C17H20N4OS | ['[8*]C(C)C', '[14*]c1nnsc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[14*]c1nnsc1[14*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnsc1[14*]', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
Cc1cc(C)n(CCCNc2nccc(C(F)(F)F)n2)n1 | {
"ESOL (logS)": -6.770552200000001,
"LogP": 2.8109400000000004,
"Molecular Weight": 299.3,
"QED": 0.8625958329207353
} | C13H16F3N5 | ['[9*]n1nc(C)cc1C', '[4*]CCC[8*]', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[8*]C(F)(F)F'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]CCC[8*]', '[9*]n1nc(C)cc1C', ['8', '9']], ['[8*]C(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']]] |
CC(C)N(Cc1ccccc1F)CC(O)(Cn1cncn1)c1ccc(F)cc1F | {
"ESOL (logS)": -10.0725972,
"LogP": 3.493800000000002,
"Molecular Weight": 404.43600000000004,
"QED": 0.6245459334266014
} | C21H23F3N4O | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[4*]CC([8*])(O)C[8*]', '[9*]n1cncn1', '[16*]c1ccc(F)cc1F'] | [['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])(O)C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])(O)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[4*]CC([8*])(O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
O=C(COC(=O)C1CCCC1)NC1CCCc2ccccc21 | {
"ESOL (logS)": -6.240161200000001,
"LogP": 2.9136000000000015,
"Molecular Weight": 301.38599999999997,
"QED": 0.8700059321410081
} | C18H23NO3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCCC1', '[5*]NC1CCCc2ccccc21'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]NC1CCCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
COc1cc2c(c(OC)c1OC)C(Cc1ccc3ccccc3c1)[N+](C)(C)CC2 | {
"ESOL (logS)": -8.788214800000002,
"LogP": 4.781900000000005,
"Molecular Weight": 392.5190000000002,
"QED": 0.5849281963412567
} | C25H30NO3+ | ['[3*]OC', '[8*]CC1c2c(cc([16*])c([16*])c2[16*])CC[N+]1(C)C', '[3*]OC', '[3*]OC', '[16*]c1ccc2ccccc2c1'] | [['[3*]OC', '[8*]CC1c2c(cc([16*])c([16*])c2[16*])CC[N+]1(C)C', ['3', '16']], ['[3*]OC', '[8*]CC1c2c(cc([16*])c([16*])c2[16*])CC[N+]1(C)C', ['3', '16']], ['[3*]OC', '[8*]CC1c2c(cc([16*])c([16*])c2[16*])CC[N+]1(C)C', ['3', '16']], ['[8*]CC1c2c(cc([16*])c([16*])c2[16*])CC[N+]1(C)C', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](Cc2cnc(-c3ccccc3)o2)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -7.992583999999999,
"LogP": 1.7952999999999997,
"Molecular Weight": 403.475,
"QED": 0.6050040249158378
} | C22H29NO6 | ['[8*][C@@H](C)[C@H](C)O', '[13*][C@@H]1O[C@H]1[13*]', '[8*]C[8*]', '[13*][C@@H]1OC[C@H]([15*])[C@@H](O)[C@H]1O', '[8*]C[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1'] | [['[8*][C@@H](C)[C@H](C)O', '[13*][C@@H]1O[C@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1O[C@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1OC[C@H]([15*])[C@@H](O)[C@H]1O', ['8', '13']], ['[8*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[13*][C@@H]1OC[C@H]([15*])[C@@H](O)[C@H]1O', ['8', '15... |
CC(=O)Nc1ccc(C(=O)Nc2nc[nH]n2)s1 | {
"ESOL (logS)": -3.7683271999999994,
"LogP": 1.0768999999999997,
"Molecular Weight": 251.27100000000002,
"QED": 0.75940523868308
} | C9H9N5O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc[nH]n1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']]] |
CCS(=O)(=O)Nc1cc(OC)c(Cl)cc1OC | {
"ESOL (logS)": -6.279263,
"LogP": 2.1188000000000002,
"Molecular Weight": 279.745,
"QED": 0.8965777123571453
} | C10H14ClNO4S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']]] |
N#Cc1cc2cnc(Nc3ccc(N4CCOCC4)cn3)nc2n(C2CCCC2)c1=O | {
"ESOL (logS)": -6.463025000000001,
"LogP": 2.7534800000000006,
"Molecular Weight": 417.4730000000002,
"QED": 0.6901826097249351
} | C22H23N7O2 | ['[9*]n1c(=O)c(C#N)cc2cnc([14*])nc21', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCOCC1', '[15*]C1CCCC1'] | [['[5*]N[5*]', '[9*]n1c(=O)c(C#N)cc2cnc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[9*]n1c(=O)c(C#N)cc2cnc([14*])nc21', '[15*]C1CCCC1', ['9', '15']]] |
CN1C(=O)[C@@]2(SC[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c2ccccc21 | {
"ESOL (logS)": -2.1867016,
"LogP": 0.7643999999999995,
"Molecular Weight": 343.408,
"QED": 0.6979424318804096
} | C17H17N3O3S | ['CN1C(=O)[C@@]2(SC[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c2ccccc21'] | [] |
O=C1Cc2cc(S(=O)(=O)NCc3ccccc3)ccc2N1 | {
"ESOL (logS)": -5.390212,
"LogP": 1.6596999999999997,
"Molecular Weight": 302.355,
"QED": 0.9016524154059863
} | C15H14N2O3S | ['[12*]S(=O)(=O)c1ccc2c(c1)CC(=O)N2', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CC(=O)N2', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(C)NC(=O)NCCCNS(C)(=O)=O | {
"ESOL (logS)": -6.197124400000001,
"LogP": 0.023400000000001475,
"Molecular Weight": 251.35199999999998,
"QED": 0.5575664233545883
} | C9H21N3O3S | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']]] |
Cc1noc(C)c1CN1C(c2c(C)n(CC(=O)O)c3ccc(Cl)cc23)c2ccccc2S1(=O)=O | {
"ESOL (logS)": -9.067321000000003,
"LogP": 4.586460000000004,
"Molecular Weight": 499.97600000000017,
"QED": 0.4303545289071182
} | C24H22ClN3O5S | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N1C(c2c(C)n([9*])c3ccc(Cl)cc23)c2ccccc2S1(=O)=O', '[8*]CC(=O)O'] | [['[4*]C[8*]', '[5*]N1C(c2c(C)n([9*])c3ccc(Cl)cc23)c2ccccc2S1(=O)=O', ['4', '5']], ['[8*]CC(=O)O', '[5*]N1C(c2c(C)n([9*])c3ccc(Cl)cc23)c2ccccc2S1(=O)=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccccc1Oc1ccncc1 | {
"ESOL (logS)": -9.515443800000003,
"LogP": 4.661700000000003,
"Molecular Weight": 466.5440000000002,
"QED": 0.4415882197658831
} | C22H18N4O4S2 | ['[5*]N1CCOc2cc(S([12*])(=O)=O)ccc21', '[5*]N[5*]', '[14*]c1nccs1', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccncc1', ['3', '16']], ['[5*]N[5*]', '[5*]N1CCOc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[5*]N1CCOc2cc(S([12*])(=O)=O)ccc21', '[16*]c1ccccc1[16*]', ['5', '16']]] |
COc1ccc2c(c1)[nH]c(=O)c1c3ccccc3oc21 | {
"ESOL (logS)": -4.1254046,
"LogP": 3.4361000000000015,
"Molecular Weight": 265.268,
"QED": 0.5732813549871789
} | C16H11NO3 | ['[3*]OC', '[16*]c1ccc2c(c1)[nH]c(=O)c1c3ccccc3oc21'] | [['[3*]OC', '[16*]c1ccc2c(c1)[nH]c(=O)c1c3ccccc3oc21', ['3', '16']]] |
COc1cccc(NC(=O)Cn2c(C)cc3ccccc32)c1 | {
"ESOL (logS)": -6.627117400000001,
"LogP": 3.5970200000000023,
"Molecular Weight": 294.354,
"QED": 0.7986985828140747
} | C18H18N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(C)cc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)cc2ccccc21', ['8', '9']]] |
Cn1c(=O)c2nc(Sc3ncccn3)n(C)c2n(C)c1=O | {
"ESOL (logS)": -2.5573740000000003,
"LogP": -0.08810000000000007,
"Molecular Weight": 304.3350000000001,
"QED": 0.6150184954530657
} | C12H12N6O2S | ['[14*]c1nc2c(=O)n(C)c(=O)n(C)c2n1C', '[11*]S[11*]', '[14*]c1ncccn1'] | [['[11*]S[11*]', '[14*]c1nc2c(=O)n(C)c(=O)n(C)c2n1C', ['11', '14']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
COC(CNc1cc(-c2cncc(-c3ccc(F)cc3)c2)nc(C)n1)OC | {
"ESOL (logS)": -9.163024000000002,
"LogP": 3.6839200000000023,
"Molecular Weight": 368.4120000000001,
"QED": 0.6417310710664184
} | C20H21FN4O2 | ['[3*]OC', '[4*]CC([4*])[4*]', '[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', '[16*]c1cncc([16*])c1', '[16*]c1ccc(F)cc1', '[3*]OC'] | [['[3*]OC', '[4*]CC([4*])[4*]', ['3', '4']], ['[3*]OC', '[4*]CC([4*])[4*]', ['3', '4']], ['[4*]CC([4*])[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[14*]c1cc([14*])nc(C)n1', '[16*]c1cncc([16*])c1', ['14', '16']], ['[16*]c1cncc([16*])c1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O | {
"ESOL (logS)": -4.6178922,
"LogP": 1.0468999999999997,
"Molecular Weight": 391.3460000000002,
"QED": 0.6607938023562874
} | C16H20F3N3O5 | ['[5*]N1CCN(C)CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', 'O=C(O)C(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
O=C(COC(=O)CSc1ccccc1)Nc1ccc2c(c1)CCC2 | {
"ESOL (logS)": -8.239937400000002,
"LogP": 3.449300000000002,
"Molecular Weight": 341.4320000000002,
"QED": 0.645782270680084
} | C19H19NO3S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
COc1ccc2c(Cc3cc(F)c(F)c(F)c3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 | {
"ESOL (logS)": -8.730636400000005,
"LogP": 5.1044000000000045,
"Molecular Weight": 480.46200000000033,
"QED": 0.30099593143521175
} | C27H21F3NO4+ | ['[3*]OC', '[16*]c1ccc2c([16*])c3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', '[8*]C[8*]', '[16*]c1cc(F)c(F)c(F)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c([16*])c3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c([16*])c3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['3', '16']], ['[8*]C[8*]', '[16*]c1ccc2c([16*])c3[n+](cc2c1[16*])CCc1cc2c(cc1-3)OCO2', ['8', '16']], ['[8*]C[8*]', '[16*]c1cc(F)c(F)c(F)c1', ['8', '16']]] |
COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 | {
"ESOL (logS)": -7.973404000000003,
"LogP": 3.9285000000000023,
"Molecular Weight": 390.3950000000002,
"QED": 0.6894831941610523
} | C22H18N2O5 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1... |
O=S(=O)(NCCc1ccc(F)cc1)c1c(F)cccc1F | {
"ESOL (logS)": -6.950646200000001,
"LogP": 2.624900000000001,
"Molecular Weight": 315.31600000000003,
"QED": 0.9217800697845361
} | C14H12F3NO2S | ['[12*]S(=O)(=O)c1c(F)cccc1F', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(F)cccc1F', ['5', '12']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
C[NH+](CC(=O)[O-])Cc1nccs1 | {
"ESOL (logS)": -2.3065142000000014,
"LogP": -2.092299999999998,
"Molecular Weight": 186.236,
"QED": 0.5862495959891241
} | C7H10N2O2S | ['[5*][NH+]([5*])C', '[4*]CC(=O)[O-]', '[4*]C[8*]', '[14*]c1nccs1'] | [['[4*]CC(=O)[O-]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
CCCN1CCc2[nH]nc(C(=O)N3CCNC(=O)C3)c2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -5.260605800000001,
"LogP": 1.0163999999999997,
"Molecular Weight": 519.3990000000002,
"QED": 0.4315977448065377
} | C18H23F6N5O6 | ['[4*]CCC', '[5*]N1CCc2[nH]nc([14*])c2C1', '[1*]C([6*])=O', '[5*]N1CCNC(=O)C1', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[4*]CCC', '[5*]N1CCc2[nH]nc([14*])c2C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2[nH]nc([14*])c2C1', ['6', '14']]] |
CC(CC(=O)Oc1ccc2c(c1)OCO2)c1ccccc1 | {
"ESOL (logS)": -6.512863200000001,
"LogP": 3.5145000000000017,
"Molecular Weight": 284.311,
"QED": 0.6363141217338929
} | C17H16O4 | ['[1*]C(=O)CC([8*])C', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[1*]C(=O)CC([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(OC)c(C(=O)Nc2ccc3c(c2)OCCO3)cc1OC | {
"ESOL (logS)": -6.942793200000002,
"LogP": 2.735900000000001,
"Molecular Weight": 345.35100000000017,
"QED": 0.8980199289413678
} | C18H19NO6 | ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([1... |
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](COC(=O)NC4CCCCC4)[C@@H](OC(=O)NC4CCCCC4)[C@H](N)[C@H]3OC(=O)NC3CCCCC3)[C@H]2OC(=O)NC2CCCCC2)[C@H](OC(=O)NC2CCCCC2)[C@@H](OC(=O)NC2CCCCC2)[C@@H]1OC(=O)NC1CCCCC1 | {
"ESOL (logS)": -25.418464000000014,
"LogP": 7.174800000000016,
"Molecular Weight": 1360.7,
"QED": 0.05376623791359488
} | C67H113N11O18 | ['[8*]CN', '[13*][C@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*])[C@H](N)C[C@H](N)[C@H]1[15*]', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H]([15*])[C@H](N)[C@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[3*]O[3*]', '[1*]C([1*])=O',... | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*... |
COc1ccc(C(=O)OCc2cc(C)on2)cc1Br | {
"ESOL (logS)": -6.452110800000001,
"LogP": 3.1111200000000023,
"Molecular Weight": 326.14599999999996,
"QED": 0.808081448501419
} | C13H12BrNO4 | ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc(C)on1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Br)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
COC(=O)c1ccccc1NC(=O)C1=CC(c2ccc(C)cc2)=NS(=O)(=O)N1C | {
"ESOL (logS)": -6.4060386000000005,
"LogP": 2.28352,
"Molecular Weight": 413.4550000000001,
"QED": 0.7745122363405228
} | C20H19N3O5S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C1=CC(c2ccc(C)cc2)=NS(=O)(=O)N1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=CC(c2ccc(C)cc2)=NS(=O)(=O)N1C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1cnc2c(S(=O)(=O)N3CCN(CC(C)C)CC3)cccc2c1 | {
"ESOL (logS)": -6.268878400000001,
"LogP": 2.5055200000000006,
"Molecular Weight": 347.4840000000001,
"QED": 0.8526800035290938
} | C18H25N3O2S | ['[12*]S(=O)(=O)c1cccc2cc(C)cnc12', '[5*]N1CCN([5*])CC1', '[4*]CC(C)C'] | [['[4*]CC(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccc2cc(C)cnc12', ['5', '12']]] |
Cc1cc(C)c(C)c(OC(=O)Cc2c(C)nn(C)c2C)c1 | {
"ESOL (logS)": -5.531014000000001,
"LogP": 3.1103000000000023,
"Molecular Weight": 286.375,
"QED": 0.6430153813941033
} | C17H22N2O2 | ['[16*]c1cc(C)cc(C)c1C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1C', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc... | {
"ESOL (logS)": -68.18661350000002,
"LogP": -4.772629999999923,
"Molecular Weight": 2684.0919999999946,
"QED": 0.009665076970753687
} | C128H175N35O28S | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(... | [['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '... |
C#CCNC(=O)CSc1nnc2c(n1)[nH]c1ccccc12 | {
"ESOL (logS)": -5.0305146,
"LogP": 1.3476000000000001,
"Molecular Weight": 297.343,
"QED": 0.5607770685621158
} | C14H11N5OS | ['[4*]CC#C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc2c(n1)[nH]c1ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc2c(n1)[nH]c1ccccc12', ['11', '14']]] |
CCC1(O)[C@H](O)CC(=C/C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H]1O | {
"ESOL (logS)": -10.606313600000005,
"LogP": 5.289600000000007,
"Molecular Weight": 448.6880000000003,
"QED": 0.42653442005633224
} | C28H48O4 | ['[8*]CC', '[7*]=C1C[C@@H](O)C([15*])(O)[C@H](O)C1', '[7*]=CC=[7*]', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', '[8*][C@H](C)CCCC(C)(C)O'] | [['[7*]=C1C[C@@H](O)C([15*])(O)[C@H](O)C1', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', ['7', '7']], ['[8*]CC', '[7*]=C1C[C@@H](O)C([15*])(O)[C@H](O)C1', ['8', '15']], ['[8*][C@H](C)CCCC(C)(C)O', '[7*]=C1CCC[C@]2(C)[C@@H]([15*])CC[C@@H]12', ['8', '15']]] |
Nc1nc(-c2cccs2)cc(-c2ccccc2F)n1 | {
"ESOL (logS)": -4.936026,
"LogP": 3.593400000000001,
"Molecular Weight": 271.32,
"QED": 0.7745118260715912
} | C14H10FN3S | ['[14*]c1cc([14*])nc(N)n1', '[14*]c1cccs1', '[16*]c1ccccc1F'] | [['[14*]c1cc([14*])nc(N)n1', '[14*]c1cccs1', ['14', '14']], ['[14*]c1cc([14*])nc(N)n1', '[16*]c1ccccc1F', ['14', '16']]] |
Cc1c(Cl)cccc1NC(=O)NCc1cnn(C)c1 | {
"ESOL (logS)": -5.1614872,
"LogP": 2.703620000000001,
"Molecular Weight": 278.743,
"QED": 0.9068227323795712
} | C13H15ClN4O | ['[16*]c1cccc(Cl)c1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2)CC1 | {
"ESOL (logS)": -7.118222800000002,
"LogP": 2.35074,
"Molecular Weight": 391.49300000000017,
"QED": 0.7811869688181887
} | C19H25N3O4S | ['[12*]S(=O)(=O)c1c(C)noc1C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(C(=O)N[C@@H](C)c2nnc3ccccn23)cn1 | {
"ESOL (logS)": -4.6201214,
"LogP": 1.9237199999999999,
"Molecular Weight": 281.319,
"QED": 0.7958231366765957
} | C15H15N5O | ['[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[14*]c1nnc2ccccn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']], ['[4*][C@H]([8*])C', '[14*]c1nnc2ccccn12', ['8', '14']]] |
C/N=C/C(=O)c1ccc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)cc1 | {
"ESOL (logS)": -10.689811800000001,
"LogP": 4.708020000000004,
"Molecular Weight": 489.31600000000003,
"QED": 0.3570554561916165
} | C23H19BrF2N2O3 | ['[6*]C(=O)/C=N/C', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c(C)cc([16*])c(Br)c1=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1c(C)cc([16*])c(Br)c1=O', ['3', '16']], ['[6*]C(=O)/C=N/C', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(C)cc([16*])c(Br)c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
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