smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C[NH2+][C@@H]1[C@@H](OCCOC(C)C)CCC1(C)C | {
"ESOL (logS)": -6.2526984,
"LogP": 1.1784000000000001,
"Molecular Weight": 230.37199999999999,
"QED": 0.6954411262258349
} | C13H28NO2+ | ['[5*][NH2+]C', '[15*][C@@H]1[C@@H]([15*])CCC1(C)C', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*])CCC1(C)C', ['3', '15']], ['[5*][NH2+]C', '[15*][C@@H]1[C@@H]([15*])CCC1(C)C', ['5', '15']]] |
CCc1noc(CC)c1CNC(=O)NCC1CCCC(C)C1 | {
"ESOL (logS)": -8.013802600000002,
"LogP": 3.4249000000000027,
"Molecular Weight": 307.43800000000005,
"QED": 0.8458683273343156
} | C17H29N3O2 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCC(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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCCC(C)C1', ['8', '15']... |
CCc1ccc(C(=O)NC(C)C(=O)N2CCOCC2)o1 | {
"ESOL (logS)": -4.7240418,
"LogP": 0.8190999999999997,
"Molecular Weight": 280.324,
"QED": 0.8860079273899233
} | C14H20N2O4 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']]] |
COc1cccc(CN2CCCCC2c2cccnc2)c1 | {
"ESOL (logS)": -6.7577614000000015,
"LogP": 3.817400000000003,
"Molecular Weight": 282.38699999999994,
"QED": 0.8521866799578028
} | C18H22N2O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCCCC1[13*]', '[16*]c1cccnc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[5*]N1CCCCC1[13*]', '[16*]c1cccnc1', ['13', '16']]] |
COc1cccc(NC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N2CCN(c3nsc4ccccc34)CC2)C(C)C)C(C)C)c1 | {
"ESOL (logS)": -15.396603800000001,
"LogP": 2.1640000000000033,
"Molecular Weight": 777.949,
"QED": 0.16318367747851417
} | C38H51N9O7S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1nsc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O'... |
COc1ccc(Cl)cc1NCc1noc(-c2ccoc2)n1 | {
"ESOL (logS)": -7.243801200000001,
"LogP": 3.6037000000000017,
"Molecular Weight": 305.721,
"QED": 0.7760502154470867
} | C14H12ClN3O3 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccoc1'] | [['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccoc1', ['14', '16']]] |
CC1(C)CN(C(=O)NCc2cccs2)CCO1 | {
"ESOL (logS)": -3.9361560000000004,
"LogP": 2.0685000000000002,
"Molecular Weight": 254.355,
"QED": 0.8775229277754336
} | C12H18N2O2S | ['[5*]N1CCOC(C)(C)C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N1CCOC(C)(C)C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
O=C(NC1CCCC1)c1cc(=O)[nH]c2ccc(Br)cc12 | {
"ESOL (logS)": -5.000936200000002,
"LogP": 2.963000000000001,
"Molecular Weight": 335.2010000000001,
"QED": 0.8863460707438447
} | C15H15BrN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[16*]c1cc(=O)[nH]c2ccc(Br)cc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2ccc(Br)cc12', ['6', '16']]] |
O=C(Nc1cc(Cl)ccc1Cl)NS(=O)(=O)C1CCCCC1=O | {
"ESOL (logS)": -5.791007600000001,
"LogP": 2.9564000000000004,
"Molecular Weight": 365.2380000000002,
"QED": 0.8614695910874675
} | C13H14Cl2N2O4S | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', '[5*]N[5*]', '[12*]S(=O)(=O)C1CCCCC1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C1CCCCC1=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', ['5', '16']]] |
O=c1n(Cc2noc(C3CC3)n2)nnn1-c1cccs1 | {
"ESOL (logS)": -4.509405599999999,
"LogP": 0.7991999999999994,
"Molecular Weight": 290.308,
"QED": 0.7054330698820455
} | C11H10N6O2S | ['[9*]n1nnn([9*])c1=O', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[15*]C1CC1', '[14*]c1cccs1'] | [['[8*]C[8*]', '[9*]n1nnn([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[9*]n1nnn([9*])c1=O', '[14*]c1cccs1', ['9', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
Clc1ccc(Cc2nnc(C3CCNCC3)n2CCc2c[nH]c3ccccc23)cc1Cl | {
"ESOL (logS)": -10.082332000000005,
"LogP": 5.366700000000004,
"Molecular Weight": 454.4050000000002,
"QED": 0.41213922108675216
} | C24H25Cl2N5 | ['[16*]c1ccc(Cl)c(Cl)c1', '[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', '[15*]C1CCNCC1', '[8*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[8*]CC[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CCNCC1', ['14', '15']]] |
CCOc1cccc(C(N)C(=O)NCCOC)c1 | {
"ESOL (logS)": -6.722397799999999,
"LogP": 0.8476999999999998,
"Molecular Weight": 252.31399999999994,
"QED": 0.7054805910381783
} | C13H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C(=O)C([8*])N', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C(=O)C([8*])N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])N', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1.Cl | {
"ESOL (logS)": -16.260873200000006,
"LogP": 5.853100000000006,
"Molecular Weight": 597.9710000000002,
"QED": 0.1871818231062159
} | C28H35Cl3N4O4 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[4*][C@@H](CCCCN)C([6*])=O', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)c(Cl)c1', 'Cl'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H](CCCCN)C([6*])=O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CCCCN)C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['... |
COc1ccc(C2=NN(c3cccc(Cl)c3)C(c3cccc(Cl)c3)C2)cc1 | {
"ESOL (logS)": -9.070642000000003,
"LogP": 6.357700000000005,
"Molecular Weight": 397.3050000000002,
"QED": 0.5119564856409683
} | C22H18Cl2N2O | ['[3*]OC', '[13*]C1CC(c2ccc([16*])cc2)=NN1c1cccc(Cl)c1', '[16*]c1cccc(Cl)c1'] | [['[3*]OC', '[13*]C1CC(c2ccc([16*])cc2)=NN1c1cccc(Cl)c1', ['3', '16']], ['[13*]C1CC(c2ccc([16*])cc2)=NN1c1cccc(Cl)c1', '[16*]c1cccc(Cl)c1', ['13', '16']]] |
Cc1cccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1O | {
"ESOL (logS)": -6.576852800000001,
"LogP": 3.4279400000000018,
"Molecular Weight": 335.3630000000001,
"QED": 0.5646685696163254
} | C19H17N3O3 | ['[6*]C(=O)N/N=C/c1cccc(C)c1O', '[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1'] | [['[6*]C(=O)N/N=C/c1cccc(C)c1O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[14*]c1noc(C)c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(-c2nnc(SCC(=O)NNC(=O)Cc3ccccc3)n2C)cc1OC | {
"ESOL (logS)": -9.0857256,
"LogP": 1.9814999999999994,
"Molecular Weight": 441.5130000000002,
"QED": 0.4065430913763796
} | C21H23N5O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[4*]CC(=O)NNC(=O)C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC(=O)NNC(=O)C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC(=O)NNC(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccc([... |
COc1cc(O)c(C(=O)/C=C/c2cccc(O)c2)c(OC)c1 | {
"ESOL (logS)": -6.836915000000001,
"LogP": 3.0111000000000008,
"Molecular Weight": 300.31000000000006,
"QED": 0.6554849868562895
} | C17H16O5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c(O)c1', '[6*]C(=O)C=[7*]', '[7*]=Cc1cccc(O)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c(O)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(O)c1', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1cc([16*])c([16*])c(O)c1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1cccc(O)c1', ['7', '7']]] |
CN(C)C(=O)N1CCN(C(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -2.777595,
"LogP": 1.1259999999999997,
"Molecular Weight": 261.32500000000005,
"QED": 0.7602726931698057
} | C14H19N3O2 | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CC(=O)Nc1cccc(Nc2ccc3ncccc3c2)c1 | {
"ESOL (logS)": -5.9296114,
"LogP": 3.9368000000000016,
"Molecular Weight": 277.327,
"QED": 0.7621448723168162
} | C17H15N3O | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[16*]c1ccc2ncccc2c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2ncccc2c1', ['5', '16']]] |
CCc1cc2c(=O)[nH]c(Cc3ccc(O)cc3)nc2s1 | {
"ESOL (logS)": -5.2307492,
"LogP": 2.843400000000001,
"Molecular Weight": 286.356,
"QED": 0.7777668253392328
} | C15H14N2O2S | ['[8*]CC', '[14*]c1nc2sc([14*])cc2c(=O)[nH]1', '[8*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[8*]CC', '[14*]c1nc2sc([14*])cc2c(=O)[nH]1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nc2sc([14*])cc2c(=O)[nH]1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
COCCO[C@@H](C)C(=O)N1CCCc2cc(C(C)C)ccc21 | {
"ESOL (logS)": -7.954232600000001,
"LogP": 3.1407000000000016,
"Molecular Weight": 305.418,
"QED": 0.7579437085560798
} | C18H27NO3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCCc2cc([16*])ccc21', '[8*]C(C)C'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N1CCCc2cc([16*])ccc21', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', ['3', '4']], ['[8*]C(C)C', '[5*]N1CCCc2cc([16*])ccc21', ['8', '16']]] |
O=C(NCc1cccc(OC(F)F)c1)Nc1ccc2c(c1)C(=O)NC2 | {
"ESOL (logS)": -7.0948432000000015,
"LogP": 2.8531000000000013,
"Molecular Weight": 347.3210000000001,
"QED": 0.7780923455857051
} | C17H15F2N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)F', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)NC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)NC2', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(NCc2ccccc2C(F)(F)F)cn1 | {
"ESOL (logS)": -6.0460288,
"LogP": 4.020920000000002,
"Molecular Weight": 266.26599999999996,
"QED": 0.9071289086192498
} | C14H13F3N2 | ['[16*]c1ccc(C)nc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)nc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)CC1(C)OC(c2ccnc(NCCC#N)n2)=C(c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)C1=O | {
"ESOL (logS)": -13.545158000000004,
"LogP": 5.292680000000004,
"Molecular Weight": 585.6080000000002,
"QED": 0.30664274072695596
} | C28H26F3N5O4S | ['[8*]CC(C)C', '[13*]C1(C)OC(c2ccnc([14*])n2)=C(c2cccc([16*])c2F)C1=O', '[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*]', '[13*]C1(C)OC(c2ccnc([14*])n2)=C(c2cccc([16*])c2F)C1=O', ['5', '14']], ['[5*]N[5*]', '[13*]C1(C)OC(c2ccnc([14*])n2)=C(c2cccc([16*])c2F)C1=O', ['5', '16']], ['[8*]CC(C)C', '[13*]C1(C)OC(c2ccnc([14*])n2)=C(c2c... |
Cn1cc(C2CCCN2c2nccc(C(F)(F)F)n2)cn1 | {
"ESOL (logS)": -4.4525128,
"LogP": 2.5704000000000002,
"Molecular Weight": 297.284,
"QED": 0.8544922115174153
} | C13H14F3N5 | ['[16*]c1cnn(C)c1', '[5*]N1CCCC1[13*]', '[14*]c1ccnc([14*])n1', '[8*]C(F)(F)F'] | [['[5*]N1CCCC1[13*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1cnn(C)c1', ['13', '16']]] |
COC(=O)c1cccc(C(=O)NCCC2CC3CCC2C3)n1 | {
"ESOL (logS)": -6.612027800000001,
"LogP": 2.4243000000000006,
"Molecular Weight": 302.374,
"QED": 0.848199828217384
} | C17H22N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C1CC2CCC1C2'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[4*]CC[8*]', '[15*]C1CC2CCC1C2', ['8', '15']]] |
CCNC(=O)Nc1cccc(NC(=O)C2CCC2)c1 | {
"ESOL (logS)": -5.707173,
"LogP": 2.566600000000001,
"Molecular Weight": 261.32499999999993,
"QED": 0.7792168504147607
} | C14H19N3O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']]] |
CC(C)C(NC(=O)c1cccs1)C(=O)NC(C1CC1)C1CC1 | {
"ESOL (logS)": -8.445438600000003,
"LogP": 2.8073000000000015,
"Molecular Weight": 320.4580000000002,
"QED": 0.8114421813414977
} | C17H24N2O2S | ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[5*]N[5*]', '[4*]C([8*])[8*]', '[15*]C1CC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]C([8*])[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C([8*])[8*]', '[15*]C1C... |
C[C@H]1CCCC[C@@H]1NC(=O)C(=O)NCCc1ccccc1 | {
"ESOL (logS)": -5.6093502,
"LogP": 2.0401999999999996,
"Molecular Weight": 288.39099999999996,
"QED": 0.8330349806786087
} | C17H24N2O2 | ['[15*][C@H]1CCCC[C@@H]1C', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@H]1CCCC[C@@H]1C', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1noc(NC(=O)COc2ccc(Cl)cc2C)n1 | {
"ESOL (logS)": -5.635657999999999,
"LogP": 2.3573399999999998,
"Molecular Weight": 281.699,
"QED": 0.9306824861404426
} | C12H12ClN3O3 | ['[14*]c1nc(C)no1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1C', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc(C)no1', ['5', '14']]] |
O=[N+]([O-])c1ccc(SCCO)cc1 | {
"ESOL (logS)": -4.7631282,
"LogP": 1.6792,
"Molecular Weight": 199.23099999999997,
"QED": 0.4549458442423614
} | C8H9NO3S | ['[16*]c1ccc([N+](=O)[O-])cc1', '[11*]S[11*]', '[4*]CCO'] | [['[4*]CCO', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['11', '16']]] |
CC(=O)NCCNC(=O)Nc1ccc(C(=O)N2CCCCC2C)cc1 | {
"ESOL (logS)": -6.525916200000001,
"LogP": 1.9587999999999994,
"Molecular Weight": 346.43100000000015,
"QED": 0.7119583865792867
} | C18H26N4O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCCC1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1C', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(... |
O=C(NCCCNC(=O)c1ccc(F)cc1F)c1cccs1 | {
"ESOL (logS)": -7.583988399999999,
"LogP": 2.5762,
"Molecular Weight": 324.352,
"QED": 0.8025356511502629
} | C15H14F2N2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']]] |
Cc1cccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)c1 | {
"ESOL (logS)": -5.6441696000000015,
"LogP": 2.8431200000000008,
"Molecular Weight": 342.42000000000013,
"QED": 0.7956833313752191
} | C18H18N2O3S | ['[16*]c1cccc(C)c1', '[16*]c1ccc2c([16*])cn(C)c2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc2c([16*])cn(C)c2c1', ['6', '16']], ['[16*]c1cccc(C)c1', '[16*]c1ccc2c([16*])cn(C)c2c1', ['16', '16']]] |
CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)CC(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O | {
"ESOL (logS)": -11.841284800000011,
"LogP": -2.493799999999986,
"Molecular Weight": 741.6740000000003,
"QED": 0.14218157957767405
} | C28H39NO20S | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1O[C@@H](S(=O)(=O)CC(N)=O)[C@H]([15*])[C@@H]([15*])[C@@H]1[15*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*... | [['[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(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(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3',... |
COC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1 | {
"ESOL (logS)": -4.5760676,
"LogP": 2.972900000000001,
"Molecular Weight": 276.31299999999993,
"QED": 0.7910010244504667
} | C14H12O4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1ccc2c(c1)OCCO2', ['14', '16']]] |
CC(C)c1csc(CCNCc2cccnc2)n1 | {
"ESOL (logS)": -7.456736800000001,
"LogP": 2.993800000000001,
"Molecular Weight": 261.394,
"QED": 0.812330677083667
} | C14H19N3S | ['[8*]C(C)C', '[14*]c1csc([14*])n1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1cc(C)n(-c2nc3sc4c(c3c3nnc(SCC(N)=O)n23)CC(C)(C)OC4)n1 | {
"ESOL (logS)": -6.443310800000003,
"LogP": 2.570240000000001,
"Molecular Weight": 443.5580000000003,
"QED": 0.48230206058128555
} | C19H21N7O2S2 | ['[9*]n1nc(C)cc1C', '[14*]c1nnc2c3c4c(sc3nc([14*])n12)COC(C)(C)C4', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[9*]n1nc(C)cc1C', '[14*]c1nnc2c3c4c(sc3nc([14*])n12)COC(C)(C)C4', ['9', '14']], ['[11*]S[11*]', '[14*]c1nnc2c3c4c(sc3nc([14*])n12)COC(C)(C)C4', ['11', '14']]] |
CC(C)CN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cccs3)cc21 | {
"ESOL (logS)": -7.556478000000002,
"LogP": 4.408000000000003,
"Molecular Weight": 372.49000000000007,
"QED": 0.8648454139581081
} | C20H24N2O3S | ['[16*]c1ccc2c(c1)N(CC(C)C)C(=O)C(C)(C)CO2', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)N(CC(C)C)C(=O)C(C)(C)CO2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CC(=O)c1cccc(NC(=O)Nc2ccc3nc(C)cc(NC(=O)c4ccccc4)c3c2)c1 | {
"ESOL (logS)": -9.351155000000002,
"LogP": 5.642120000000004,
"Molecular Weight": 438.48700000000014,
"QED": 0.3509963126885276
} | C26H22N4O3 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2nc(C)cc([16*])c2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[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']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)cc([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)cc([16*])c2c1', ['5', '16']], ['[6*]C(C)=O'... |
I.Nc1nc2c(s1)Cc1cc(-c3cccc(C(F)(F)F)c3)ccc1-2 | {
"ESOL (logS)": -6.697813400000002,
"LogP": 5.6003000000000025,
"Molecular Weight": 460.26200000000006,
"QED": 0.375929966522243
} | C17H12F3IN2S | ['I', '[16*]c1ccc2c(c1)Cc1sc(N)nc1-2', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1ccc2c(c1)Cc1sc(N)nc1-2', '[16*]c1cccc([16*])c1', ['16', '16']]] |
COC(=O)c1ccc(NC(=O)c2cc(F)ccc2F)cc1 | {
"ESOL (logS)": -5.4940996,
"LogP": 3.003700000000001,
"Molecular Weight": 291.253,
"QED": 0.8844011287246939
} | C15H11F2NO3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1F', ['6', '16']]] |
O=C(C(c1cccs1)N1CCOCC1)N1CCNCC1 | {
"ESOL (logS)": -3.8440455999999994,
"LogP": 0.5531999999999999,
"Molecular Weight": 295.40799999999996,
"QED": 0.8845905516277365
} | C14H21N3O2S | ['[1*]C(=O)C([4*])[8*]', '[14*]c1cccs1', '[5*]N1CCOCC1', '[5*]N1CCNCC1'] | [['[1*]C(=O)C([4*])[8*]', '[5*]N1CCNCC1', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1cc(F)ccc1S(=O)(=O)Nc1ncnc2scc(-c3ccc(F)cc3)c12 | {
"ESOL (logS)": -7.982068000000002,
"LogP": 4.745720000000002,
"Molecular Weight": 417.4620000000001,
"QED": 0.5203535257505152
} | C19H13F2N3O2S2 | ['[12*]S(=O)(=O)c1ccc(F)cc1C', '[5*]N[5*]', '[14*]c1ncnc2scc([16*])c12', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1C', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncnc2scc([16*])c12', ['5', '14']], ['[14*]c1ncnc2scc([16*])c12', '[16*]c1ccc(F)cc1', ['16', '16']]] |
COc1ccccc1OC(=O)c1ccnc(-n2ccnc2)c1 | {
"ESOL (logS)": -5.8067606000000005,
"LogP": 2.4951000000000008,
"Molecular Weight": 295.298,
"QED": 0.5462637263928033
} | C16H13N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[9*]n1ccnc1', '[14*]c1cc([16*])ccn1', ['9', '14']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | {
"ESOL (logS)": -14.97781879999999,
"LogP": -3.2664000000000106,
"Molecular Weight": 1021.2339999999995,
"QED": 0.06826167354889305
} | C44H68N12O12S2 | ['[8*][C@@H](C)CC', '[13*][C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N(C)[C@@H]([13*])C(=O)N1', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*]CC(N)=O', '[8*]CC(N)=O', '[8*]CCC... | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([13*])... |
CC1CN(C(=O)c2cccc(OCc3cscn3)c2)CCO1 | {
"ESOL (logS)": -6.071357600000001,
"LogP": 2.583,
"Molecular Weight": 318.3980000000001,
"QED": 0.8692918552372182
} | C16H18N2O3S | ['[5*]N1CCOC(C)C1', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N1CCOC(C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']]] |
Cc1nn(C)c(C)c1CC(C)NC(=O)N1C(C)CCCC1C | {
"ESOL (logS)": -5.548492000000001,
"LogP": 2.9404400000000015,
"Molecular Weight": 306.4540000000001,
"QED": 0.9331764449711082
} | C17H30N4O | ['[16*]c1c(C)nn(C)c1C', '[4*]C(C)C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1C(C)CCCC1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C(C)CCCC1C', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
CCNC(=O)c1c(C)nc(N)nc1COc1ccccc1C(C)C | {
"ESOL (logS)": -7.6303508,
"LogP": 2.819320000000001,
"Molecular Weight": 328.41600000000005,
"QED": 0.8507493002164184
} | C18H24N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc(N)nc(C)c1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(N)nc(C)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(N)nc(C)c1[16*]', ['8', '14']], ['[8*]C(C)C', '[16*]c1ccccc1[16*... |
COc1cc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc(OC)c1 | {
"ESOL (logS)": -8.8816304,
"LogP": 3.027100000000001,
"Molecular Weight": 368.47700000000015,
"QED": 0.8161993142155558
} | C22H28N2O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']... |
O=C1CCC(c2ccccc2)=NN1CN1CCCC1 | {
"ESOL (logS)": -4.759321399999999,
"LogP": 2.0664,
"Molecular Weight": 257.33699999999993,
"QED": 0.830716542467622
} | C15H19N3O | ['[10*]N1N=C(c2ccccc2)CCC1=O', '[8*]CN1CCCC1'] | [['[8*]CN1CCCC1', '[10*]N1N=C(c2ccccc2)CCC1=O', ['8', '10']]] |
CC(=O)NC1(C)CCC(C(C)(C)NC(C)=O)CC1 | {
"ESOL (logS)": -4.624361799999999,
"LogP": 1.9860999999999995,
"Molecular Weight": 254.37399999999997,
"QED": 0.8088757262620615
} | C14H26N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[15*]C1CCC([15*])(C)CC1', '[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1CCC([15*])(C)CC1', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[15*]C1CCC([15*])(C)CC1', ['8', '15']]] |
O=C(CCSc1ccccc1)N(CC(F)(F)F)c1ccccn1 | {
"ESOL (logS)": -8.812653000000001,
"LogP": 4.1593000000000035,
"Molecular Weight": 340.37,
"QED": 0.7405210384766493
} | C16H15F3N2OS | ['[1*]C(=O)CC[4*]', '[11*]S[11*]', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])[5*]', '[14*]c1ccccn1', ['5', '14']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
CC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2ccccc2N2CCCCC2)c1 | {
"ESOL (logS)": -9.391734200000002,
"LogP": 3.586000000000002,
"Molecular Weight": 436.5410000000002,
"QED": 0.4468441943264058
} | C22H24N6O2S | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCCCC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc([16*])c1', ['9', '16']], ['[11*]S[11... |
CC(=O)c1cccc(CSc2nc3ccccc3n2CC(=O)O)c1 | {
"ESOL (logS)": -8.272458799999999,
"LogP": 3.615800000000001,
"Molecular Weight": 340.40400000000005,
"QED": 0.5480155584957908
} | C18H16N2O3S | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[11*]S[11*]', '[9*]n1c([14*])nc2ccccc21', '[8*]CC(=O)O'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC(=O)O', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc21', ['11', '14']]] |
CCCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 | {
"ESOL (logS)": -9.683917400000002,
"LogP": 2.826500000000001,
"Molecular Weight": 409.5520000000003,
"QED": 0.6681460454586649
} | C20H31N3O4S | ['[1*]C(=O)CCCCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCOCC1', '[5*]N1CCCC1'] | [['[1*]C(=O)CCCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '16']]] |
COc1ccc(-c2cc(N(C)CCCCC#N)n[nH]2)cc1 | {
"ESOL (logS)": -8.47874,
"LogP": 3.2153800000000015,
"Molecular Weight": 284.3629999999999,
"QED": 0.7928146904940917
} | C16H20N4O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cc([14*])[nH]n1', '[5*]N([5*])C', '[4*]CCCCC#N'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCCC#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ccon3)c12 | {
"ESOL (logS)": -4.9498562,
"LogP": 2.39442,
"Molecular Weight": 297.31800000000004,
"QED": 0.8018835541128144
} | C15H15N5O2 | ['[14*]c1cc([16*])c2c(C)nn(C)c2n1', '[15*]C1CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccon1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccon1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)nn(C)c2n1', ['6', '16']], ['[14*]c1cc([16*])c2c(C)nn(C)c2n1', '[15*]C1CC1', ['14', '15']]] |
COc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)cc1 | {
"ESOL (logS)": -6.1393936,
"LogP": 2.7742000000000004,
"Molecular Weight": 299.298,
"QED": 0.9441782727977484
} | C13H11F2NO3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1cc(F)ccc1F'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']]] |
CC(C)c1nc2c(c(Nc3cnc4ccccc4c3)n1)CCN(c1ncccc1C(F)(F)F)CC2 | {
"ESOL (logS)": -9.028640400000004,
"LogP": 5.9108000000000045,
"Molecular Weight": 478.5220000000003,
"QED": 0.3933520673840742
} | C26H25F3N6 | ['[8*]C(C)C', '[5*]N1CCc2nc([14*])nc([14*])c2CC1', '[5*]N[5*]', '[16*]c1cnc2ccccc2c1', '[14*]c1ncccc1[16*]', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[5*]N1CCc2nc([14*])nc([14*])c2CC1', ['5', '14']], ['[5*]N1CCc2nc([14*])nc([14*])c2CC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cnc2ccccc2c1', ['5', '16']], ['[8*]C(C)C', '[5*]N1CCc2nc([14*])nc([14*])c2CC1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ncccc1[16*]', ['8', '16']]] |
O=C1N(c2cncnc2)CCC12CCCN(Cc1nccs1)C2 | {
"ESOL (logS)": -4.9363458,
"LogP": 1.9522000000000002,
"Molecular Weight": 329.429,
"QED": 0.8611854754989984
} | C16H19N5OS | ['[5*]N1CCCC2(CCN([10*])C2=O)C1', '[16*]c1cncnc1', '[4*]C[8*]', '[14*]c1nccs1'] | [['[4*]C[8*]', '[5*]N1CCCC2(CCN([10*])C2=O)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']], ['[5*]N1CCCC2(CCN([10*])C2=O)C1', '[16*]c1cncnc1', ['10', '16']]] |
Cc1c2c(=O)[nH]n(CCN3CCN(c4ccccn4)CC3)c(=O)c2c(C)n1-c1ccccc1 | {
"ESOL (logS)": -7.226302000000002,
"LogP": 2.314539999999999,
"Molecular Weight": 444.53900000000027,
"QED": 0.5111473234084
} | C25H28N6O2 | ['[9*]n1c(C)c2c(=O)[nH]n([9*])c(=O)c2c1C', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[4*]CC[8*]', '[9*]n1c(C)c2c(=O)[nH]n([9*])c(=O)c2c1C', ['8', '9']], ['[9*]n1c(C)c2c(=O)[nH]n([9*])c(=O)c2c1C', '[16*]c1ccccc1', ['9', '16']]] |
COc1ccc(CCNc2nc(-c3sc(C)nc3C)cs2)cc1OC | {
"ESOL (logS)": -9.690019000000003,
"LogP": 4.555240000000004,
"Molecular Weight": 375.5190000000001,
"QED": 0.6561787250678286
} | C18H21N3O2S2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1sc(C)nc1C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[14*]c1csc([14*])n1', '[14*]c1sc(C)nc1C', ['14', '14'... |
CC(=O)N1CCC2(CC1)C(C#N)=C(N)OC1=C2C(=O)CC(C)(C)C1 | {
"ESOL (logS)": -2.7351794000000007,
"LogP": 1.9823799999999998,
"Molecular Weight": 329.40000000000015,
"QED": 0.7328035781027629
} | C18H23N3O3 | ['[1*]C(C)=O', '[5*]N1CCC2(CC1)C(C#N)=C(N)OC1=C2C(=O)CC(C)(C)C1'] | [['[1*]C(C)=O', '[5*]N1CCC2(CC1)C(C#N)=C(N)OC1=C2C(=O)CC(C)(C)C1', ['1', '5']]] |
Cc1ccc(C(=O)N2CCCC2C(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -4.3633976,
"LogP": 2.2220199999999997,
"Molecular Weight": 286.375,
"QED": 0.8361845084751217
} | C17H22N2O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
O=C(Nc1cc(Cl)ccc1-c1ccc(F)cc1)NC1(C(=O)O)CC1 | {
"ESOL (logS)": -7.079742200000002,
"LogP": 3.884800000000002,
"Molecular Weight": 348.76100000000014,
"QED": 0.7840672306964159
} | C17H14ClFN2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[15*]C1([15*])CC1', '[6*]C(=O)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[6*]C(=O)O', '[15*]C1([15*])CC1', ['6', '15']], ['[16*]c1ccc(Cl)cc1[16*]', '[16*]c1ccc(F)cc1', ['16', '16']]] |
Cc1ncc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]1(C)C2 | {
"ESOL (logS)": -8.287068400000006,
"LogP": 7.685020000000008,
"Molecular Weight": 504.75900000000047,
"QED": 0.39831314525846795
} | C33H48N2O2 | ['[15*][C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5cnc(C)nc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5cnc(C)nc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
CC(C#N)CN1C(=O)C(C(C)C)Nc2ccccc21 | {
"ESOL (logS)": -5.0479988,
"LogP": 2.6293800000000003,
"Molecular Weight": 257.33700000000005,
"QED": 0.9052307500445259
} | C15H19N3O | ['[13*]C1Nc2ccccc2N(CC(C)C#N)C1=O', '[8*]C(C)C'] | [['[8*]C(C)C', '[13*]C1Nc2ccccc2N(CC(C)C#N)C1=O', ['8', '13']]] |
COC1CCN(C(=O)c2cncn2-c2ccccc2)CC1 | {
"ESOL (logS)": -4.902830400000001,
"LogP": 2.1233000000000004,
"Molecular Weight": 285.34700000000015,
"QED": 0.8676151020570182
} | C16H19N3O2 | ['[3*]OC', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[9*]n1cncc1[14*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[9*]n1cncc1[14*]', ['6', '14']], ['[9*]n1cncc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
Cc1ccnc(Nc2nc(CC(=O)Nc3ccon3)cs2)c1 | {
"ESOL (logS)": -6.6395912,
"LogP": 2.7593200000000007,
"Molecular Weight": 315.358,
"QED": 0.7517779054455421
} | C14H13N5O2S | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ccon1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccon1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
O=C1Nc2ccc(F)c3c(SCCO)cc(-c4ccc[nH]4)c1c23 | {
"ESOL (logS)": -6.723064600000001,
"LogP": 3.624100000000001,
"Molecular Weight": 328.368,
"QED": 0.6409322369733275
} | C17H13FN2O2S | ['[16*]c1cc([16*])c2c(F)ccc3c2c1C(=O)N3', '[11*]S[11*]', '[4*]CCO', '[14*]c1ccc[nH]1'] | [['[4*]CCO', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1cc([16*])c2c(F)ccc3c2c1C(=O)N3', ['11', '16']], ['[14*]c1ccc[nH]1', '[16*]c1cc([16*])c2c(F)ccc3c2c1C(=O)N3', ['14', '16']]] |
CC1C=C(c2csc(-c3cccc(F)c3)n2)C(C)N1c1ncn[nH]1 | {
"ESOL (logS)": -6.141950000000001,
"LogP": 3.7479000000000022,
"Molecular Weight": 341.415,
"QED": 0.7881778944016649
} | C17H16FN5S | ['[5*]N1C(C)C=C(c2csc([14*])n2)C1C', '[16*]c1cccc(F)c1', '[14*]c1ncn[nH]1'] | [['[5*]N1C(C)C=C(c2csc([14*])n2)C1C', '[14*]c1ncn[nH]1', ['5', '14']], ['[5*]N1C(C)C=C(c2csc([14*])n2)C1C', '[16*]c1cccc(F)c1', ['14', '16']]] |
Nc1nc(Cl)c2ncn(C[C@@H]3C[C@H](CO)c4c(-c5ccccc5)nnc(-c5ccccc5)c43)c2n1 | {
"ESOL (logS)": -8.683629600000003,
"LogP": 4.449300000000003,
"Molecular Weight": 483.96300000000014,
"QED": 0.3546074036496262
} | C26H22ClN7O | ['[9*]n1cnc2c(Cl)nc(N)nc21', '[8*]C[C@@H]1C[C@H](CO)c2c([14*])nnc([14*])c21', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]C[C@@H]1C[C@H](CO)c2c([14*])nnc([14*])c21', '[9*]n1cnc2c(Cl)nc(N)nc21', ['8', '9']], ['[8*]C[C@@H]1C[C@H](CO)c2c([14*])nnc([14*])c21', '[16*]c1ccccc1', ['14', '16']], ['[8*]C[C@@H]1C[C@H](CO)c2c([14*])nnc([14*])c21', '[16*]c1ccccc1', ['14', '16']]] |
O=C1CCCc2c1c1cccc(C(=O)O)c1n2Cc1ccccc1 | {
"ESOL (logS)": -6.237316000000001,
"LogP": 3.9068000000000023,
"Molecular Weight": 319.36,
"QED": 0.7960811449812518
} | C20H17NO3 | ['[9*]n1c2c(c3cccc([16*])c31)C(=O)CCC2', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[9*]n1c2c(c3cccc([16*])c31)C(=O)CCC2', ['6', '16']], ['[8*]C[8*]', '[9*]n1c2c(c3cccc([16*])c31)C(=O)CCC2', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN1CC(C(=O)NCCc2nnc3n2CCC3)CC1=O | {
"ESOL (logS)": -3.7210525999999993,
"LogP": -0.6387,
"Molecular Weight": 277.328,
"QED": 0.7937384178565756
} | C13H19N5O2 | ['[15*]C1CC(=O)N(C)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nnc2n1CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', ['6', '15']], ['[4*]CC[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']]] |
CS(=O)(=O)c1ccc(CNC(=O)c2cccc3cc[nH]c23)cc1 | {
"ESOL (logS)": -6.0819186,
"LogP": 2.5014000000000003,
"Molecular Weight": 328.39300000000003,
"QED": 0.7721399712245473
} | C17H16N2O3S | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2cc[nH]c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2cc[nH]c12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']]] |
CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@H](C)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -9.806647200000004,
"LogP": 4.990600000000004,
"Molecular Weight": 426.8660000000001,
"QED": 0.683218570637085
} | C21H22ClF3N2O2 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[4*][C@@H]([8*])C', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[4*][C@@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['... |
Cc1c(P(=S)(c2ccccc2)c2ccccc2)c2ccccc2n1C(=O)NCc1ccc(F)cc1 | {
"ESOL (logS)": -9.896678200000004,
"LogP": 5.602520000000005,
"Molecular Weight": 498.5630000000003,
"QED": 0.32016044306409097
} | C29H24FN2OPS | ['[1*]C(=O)n1c(C)c(P(=S)(c2ccccc2)c2ccccc2)c2ccccc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)n1c(C)c(P(=S)(c2ccccc2)c2ccccc2)c2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1nnsc1-c1cnncc1Br | {
"ESOL (logS)": -3.1457118,
"LogP": 2.06602,
"Molecular Weight": 257.116,
"QED": 0.7842164326890229
} | C7H5BrN4S | ['[14*]c1snnc1C', '[16*]c1cnncc1Br'] | [['[14*]c1snnc1C', '[16*]c1cnncc1Br', ['14', '16']]] |
Cc1ccc(C(O)C(=O)N2CCCCCC2)c(C)c1 | {
"ESOL (logS)": -4.4683102,
"LogP": 2.739440000000001,
"Molecular Weight": 261.3649999999999,
"QED": 0.8889590164841604
} | C16H23NO2 | ['[16*]c1ccc(C)cc1C', '[1*]C(=O)C([8*])O', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C([8*])O', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C(=O)C([8*])O', '[16*]c1ccc(C)cc1C', ['8', '16']]] |
CCC(C)n1ncc(C(=O)Nc2cc(OC)ccc2C)c1C1CC1 | {
"ESOL (logS)": -8.689570200000002,
"LogP": 4.300820000000003,
"Molecular Weight": 327.42800000000017,
"QED": 0.8603147396738683
} | C19H25N3O2 | ['[8*]C(C)CC', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[3*]OC', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]C(C)CC', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[9*]n1ncc([16*])c1[14*]', '[15*]C1CC1', ['14', '15']... |
CS(=O)(=O)c1ccc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)c(Cl)c1 | {
"ESOL (logS)": -8.993505800000003,
"LogP": 4.981600000000004,
"Molecular Weight": 447.9190000000001,
"QED": 0.5920901343566691
} | C21H19ClFN3O3S | ['[16*]c1ccc(S(C)(=O)=O)cc1Cl', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1[16*]', '[15*]C1CCC1', '[14*]c1cnc(N)cn1'] | [['[3*]O[3*]', '[16*]c1ccc(S(C)(=O)=O)cc1Cl', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1[16*]', ['3', '16']], ['[14*]c1cnc(N)cn1', '[16*]c1ccc([16*])c(F)c1[16*]', ['14', '16']], ['[15*]C1CCC1', '[16*]c1ccc([16*])c(F)c1[16*]', ['15', '16']]] |
NC(=O)c1cccc2[nH]c(-c3cc4c(s3)CNCC4)nc12 | {
"ESOL (logS)": -3.9905802000000006,
"LogP": 2.0359999999999996,
"Molecular Weight": 298.3710000000001,
"QED": 0.6766604834403586
} | C15H14N4OS | ['[6*]C(N)=O', '[14*]c1nc2c([16*])cccc2[nH]1', '[14*]c1cc2c(s1)CNCC2'] | [['[6*]C(N)=O', '[14*]c1nc2c([16*])cccc2[nH]1', ['6', '16']], ['[14*]c1nc2c([16*])cccc2[nH]1', '[14*]c1cc2c(s1)CNCC2', ['14', '14']]] |
N#CCC(=O)N1CC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1 | {
"ESOL (logS)": -3.2150606000000006,
"LogP": 0.8351799999999998,
"Molecular Weight": 295.3060000000001,
"QED": 0.7540841624201752
} | C14H13N7O | ['[1*]C(=O)CC#N', '[5*]N1CC[C@@H]([15*])C1', '[14*]c1nnc2cnc3[nH]ccc3n12'] | [['[1*]C(=O)CC#N', '[5*]N1CC[C@@H]([15*])C1', ['1', '5']], ['[14*]c1nnc2cnc3[nH]ccc3n12', '[5*]N1CC[C@@H]([15*])C1', ['14', '15']]] |
CC1CC(C)CN(S(=O)(=O)NCc2ccc(F)cc2)C1 | {
"ESOL (logS)": -5.8114138,
"LogP": 2.138,
"Molecular Weight": 300.39900000000006,
"QED": 0.92591868030502
} | C14H21FN2O2S | ['[5*]NS(=O)(=O)N1CC(C)CC(C)C1', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]NS(=O)(=O)N1CC(C)CC(C)C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1nc(C(=O)N(C)c2ccc(C(N)=O)cc2)cs1 | {
"ESOL (logS)": -4.5880871999999995,
"LogP": 1.82702,
"Molecular Weight": 275.33299999999997,
"QED": 0.9279704728073073
} | C13H13N3O2S | ['[14*]c1csc(C)n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc(C)n1', ['6', '14']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1nc(-c2ccc(F)cc2)sc1C(C)NC(=O)c1c[nH]nn1 | {
"ESOL (logS)": -6.1985648,
"LogP": 2.86672,
"Molecular Weight": 331.37600000000003,
"QED": 0.769830079524371
} | C15H14FN5OS | ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccc(F)cc1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c[nH]nn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c[nH]nn1', ['6', '14']], ['[4*]C([8*])C', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
O=C(c1cc2c(s1)CCCCC2)N1Cc2cnn(CCO)c2C1 | {
"ESOL (logS)": -5.206868200000001,
"LogP": 2.3618000000000006,
"Molecular Weight": 331.4410000000001,
"QED": 0.8785742078116293
} | C17H21N3O2S | ['[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCCC2', '[5*]N1Cc2cnn([9*])c2C1', '[8*]CCO'] | [['[1*]C([6*])=O', '[5*]N1Cc2cnn([9*])c2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCCC2', ['6', '14']], ['[8*]CCO', '[5*]N1Cc2cnn([9*])c2C1', ['8', '9']]] |
CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C1CCN(O)C(=O)C1 | {
"ESOL (logS)": -8.677568800000001,
"LogP": 2.6865000000000006,
"Molecular Weight": 423.3990000000002,
"QED": 0.2842730572979293
} | C17H30NO9P | ['[1*]C(=O)C(C)(C)C', '[3*]OCOP(=O)(OCO[3*])C1CCN(O)C(=O)C1', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[3*]OCOP(=O)(OCO[3*])C1CCN(O)C(=O)C1', ['1', '3']], ['[1*]C(=O)C(C)(C)C', '[3*]OCOP(=O)(OCO[3*])C1CCN(O)C(=O)C1', ['1', '3']]] |
N#CCCNC(=O)c1ccc(Br)cc1O | {
"ESOL (logS)": -4.531260999999999,
"LogP": 1.79818,
"Molecular Weight": 269.09799999999996,
"QED": 0.8215219625782806
} | C10H9BrN2O2 | ['[4*]CCC#N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1O', ['6', '16']]] |
O=C(N=c1[nH]c2ccccc2[nH]1)C1Cc2ccccc2CN1 | {
"ESOL (logS)": -3.0943344,
"LogP": 1.6378,
"Molecular Weight": 292.34200000000004,
"QED": 0.6377052484563867
} | C17H16N4O | ['[6*]C(=O)N=c1[nH]c2ccccc2[nH]1', '[13*]C1Cc2ccccc2CN1'] | [['[6*]C(=O)N=c1[nH]c2ccccc2[nH]1', '[13*]C1Cc2ccccc2CN1', ['6', '13']]] |
Cc1ccc(NC(=O)c2cncc(Br)c2)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -5.901301600000002,
"LogP": 3.3130200000000016,
"Molecular Weight": 336.1450000000001,
"QED": 0.6882225660943239
} | C13H10BrN3O3 | ['[16*]c1ccc(C)cc1[N+](=O)[O-]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cncc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[N+](=O)[O-]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cncc(Br)c1', ['6', '16']]] |
COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(Cl)cc4)ccc23)c1O | {
"ESOL (logS)": -13.294078000000003,
"LogP": 5.986500000000005,
"Molecular Weight": 463.9650000000002,
"QED": 0.2508324692821018
} | C26H26ClN3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1O', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccc2c([16*])ccnc2c1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1O', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])ccnc2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])ccnc... |
CCCNC(=O)c1cccc(CNCc2csc(CC)n2)c1 | {
"ESOL (logS)": -9.307352600000002,
"LogP": 3.135100000000002,
"Molecular Weight": 317.4580000000001,
"QED": 0.7862696295615356
} | C17H23N3OS | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]CC', '[14*]c1csc([14*])n1', ['8', '14']], ['... |
CC1CCCN(C(=O)c2snc(-c3cccnc3)c2N)C1 | {
"ESOL (logS)": -4.4743206,
"LogP": 2.6593999999999998,
"Molecular Weight": 302.4030000000001,
"QED": 0.9253978245112594
} | C15H18N4OS | ['[5*]N1CCCC(C)C1', '[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nsc([14*])c1N', ['6', '14']], ['[14*]c1nsc([14*])c1N', '[16*]c1cccnc1', ['14', '16']]] |
C[N+](C)(C)c1ncnc2c1ncn2C1CC(O)C(CO)O1 | {
"ESOL (logS)": -3.079008,
"LogP": -0.3363000000000004,
"Molecular Weight": 294.3350000000001,
"QED": 0.7525973623653484
} | C13H20N5O3+ | ['[5*][N+](C)(C)C', '[9*]n1cnc2c([14*])ncnc21', '[13*]C1CC(O)C([13*])O1', '[8*]CO'] | [['[5*][N+](C)(C)C', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[8*]CO', '[13*]C1CC(O)C([13*])O1', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*]C1CC(O)C([13*])O1', ['9', '13']]] |
COC(=O)C1=CC(C)=COc2oc3cccc(O)c3c(=O)c21 | {
"ESOL (logS)": -3.460905200000002,
"LogP": 2.351200000000001,
"Molecular Weight": 300.2660000000001,
"QED": 0.8135642318984789
} | C16H12O6 | ['[3*]OC', '[1*]C(=O)C1=CC(C)=COc2oc3cccc(O)c3c(=O)c21'] | [['[1*]C(=O)C1=CC(C)=COc2oc3cccc(O)c3c(=O)c21', '[3*]OC', ['1', '3']]] |
Cc1ccnc(NC(=O)c2ccc(OCc3csc(C)n3)cc2)c1 | {
"ESOL (logS)": -7.759735200000002,
"LogP": 3.986240000000003,
"Molecular Weight": 339.4200000000001,
"QED": 0.7633243940863675
} | C18H17N3O2S | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
COc1ccc(CNC(=O)c2sc(C)cc2OC)cc1C | {
"ESOL (logS)": -7.1901220000000015,
"LogP": 3.312140000000002,
"Molecular Weight": 305.39900000000006,
"QED": 0.9216313371577165
} | C16H19NO3S | ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc(C)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[3*]OC', '[14*]c1sc(C)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sc(C)cc1[16*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']]] |
O=c1c(C(F)(F)F)cccn1Cc1csc(COc2ccc(Cl)cc2)n1 | {
"ESOL (logS)": -8.595724800000003,
"LogP": 4.604300000000003,
"Molecular Weight": 400.80900000000014,
"QED": 0.6281514267231302
} | C17H12ClF3N2O2S | ['[9*]n1cccc([16*])c1=O', '[8*]C(F)(F)F', '[8*]C[8*]', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[9*]n1cccc([16*])c1=O', ['8', '16']]] |
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