smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cccc(Cc2c(C)[nH]c3c(-c4ccccc4)c(C)nn3c2=O)c1 | {
"ESOL (logS)": -6.574831800000002,
"LogP": 4.2056600000000035,
"Molecular Weight": 343.4300000000001,
"QED": 0.6058006314987133
} | C22H21N3O | ['[16*]c1cccc(C)c1', '[8*]C[8*]', '[16*]c1c(C)[nH]c2c([16*])c(C)nn2c1=O', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1c(C)[nH]c2c([16*])c(C)nn2c1=O', ['8', '16']], ['[16*]c1c(C)[nH]c2c([16*])c(C)nn2c1=O', '[16*]c1ccccc1', ['16', '16']]] |
O=C(c1ccnnc1)N1CCc2ncnc(-c3cccc(F)c3)c2CC1 | {
"ESOL (logS)": -4.613718800000001,
"LogP": 2.3137,
"Molecular Weight": 349.36900000000014,
"QED": 0.7099122430267464
} | C19H16FN5O | ['[1*]C([6*])=O', '[16*]c1ccnnc1', '[5*]N1CCc2ncnc([14*])c2CC1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ncnc([14*])c2CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccnnc1', ['6', '16']], ['[5*]N1CCc2ncnc([14*])c2CC1', '[16*]c1cccc(F)c1', ['14', '16']]] |
O=C(O)CC[C@@H](NC(=O)c1cccc(CN(C(=O)CC(=O)O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)c1)C(=O)O | {
"ESOL (logS)": -12.6949036,
"LogP": 2.0661999999999994,
"Molecular Weight": 569.5480000000003,
"QED": 0.184569545145661
} | C26H23N3O10S | ['[4*][C@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C(=O)CC(=O)O', '[7*]=Cc1ccc([16*])cc1', '[7*]=C1SC(=O)NC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC(=O)O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*][C@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[7*... |
COc1ccc(OCCN2CCN(C(=O)c3ccc(OC)cc3)C(C)C2)cc1 | {
"ESOL (logS)": -8.919084200000002,
"LogP": 2.929100000000002,
"Molecular Weight": 384.4760000000001,
"QED": 0.7347093193387999
} | C22H28N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])C(C)C1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])C(C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])C(C)C1', ['4', '5']], ['[1*]C([6*])=O', '... |
COc1ccccc1C1(O)CCCN(C(=O)c2csc(C(C)=O)c2)C1 | {
"ESOL (logS)": -6.574924400000001,
"LogP": 3.0831000000000017,
"Molecular Weight": 359.44700000000006,
"QED": 0.8521533148291981
} | C19H21NO4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCCC([15*])(O)C1', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])(O)C1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(C)=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '16']], ['[5*]N1CCCC([15*])(O)C1', '[16*]c1ccccc1[16*]', ['15', '16']]] |
O=C(Nc1nccs1)c1c(C(Cl)Cl)nc2cc(Cl)ccc2c1O | {
"ESOL (logS)": -7.018354600000001,
"LogP": 4.778800000000002,
"Molecular Weight": 388.66300000000007,
"QED": 0.633216621166724
} | C14H8Cl3N3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nccs1', '[14*]c1nc2cc(Cl)ccc2c(O)c1[16*]', '[8*]C(Cl)Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2cc(Cl)ccc2c(O)c1[16*]', ['6', '16']], ['[8*]C(Cl)Cl', '[14*]c1nc2cc(Cl)ccc2c(O)c1[16*]', ['8', '14']]] |
CN(CC1CCCCC1)C(=O)NCc1cnn(C)c1 | {
"ESOL (logS)": -5.5244466,
"LogP": 2.1418,
"Molecular Weight": 264.373,
"QED": 0.9055119458838655
} | C14H24N4O | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCCCC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
Cc1cc(=O)c(C(C)(C)O)cn1-c1ccccc1F | {
"ESOL (logS)": -4.258859800000001,
"LogP": 2.5124200000000005,
"Molecular Weight": 261.29600000000005,
"QED": 0.9021912260990523
} | C15H16FNO2 | ['[9*]n1cc([16*])c(=O)cc1C', '[8*]C(C)(C)O', '[16*]c1ccccc1F'] | [['[8*]C(C)(C)O', '[9*]n1cc([16*])c(=O)cc1C', ['8', '16']], ['[9*]n1cc([16*])c(=O)cc1C', '[16*]c1ccccc1F', ['9', '16']]] |
CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(NS(=O)(=O)Cc2ccccc2)cc1 | {
"ESOL (logS)": -16.7554316,
"LogP": 7.099400000000007,
"Molecular Weight": 659.8080000000001,
"QED": 0.14364468179039563
} | C39H37N3O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1C(c2ccc([16*])cc2)=NC([13*])([13*])[C@H]1[13*]', '[16*]c1ccccc1', '[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[5*]N1C(c2ccc([16*])cc2)=NC([13*])([13*])[C@H]1[13*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1C(c2ccc([16*])cc2)=NC([13*])([13*])[C@H]1[13*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1c... |
CSc1ncc(Cl)c(C(=O)N2CCCCC2)n1 | {
"ESOL (logS)": -4.3021326,
"LogP": 2.4780000000000006,
"Molecular Weight": 271.77299999999997,
"QED": 0.612388247594366
} | C11H14ClN3OS | ['[11*]SC', '[14*]c1ncc(Cl)c([14*])n1', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ncc(Cl)c([14*])n1', ['6', '14']], ['[11*]SC', '[14*]c1ncc(Cl)c([14*])n1', ['11', '14']]] |
CCOC(=O)c1noc(CNC(=O)OC(C)(C)C)n1 | {
"ESOL (logS)": -4.7546226,
"LogP": 1.271,
"Molecular Weight": 271.27299999999997,
"QED": 0.8220876235821826
} | C11H17N3O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[4*]C[8*]'... |
COc1ccc2ncc(F)c(C(O)CN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1.Cl | {
"ESOL (logS)": -9.280745800000002,
"LogP": 2.8178000000000014,
"Molecular Weight": 517.9890000000004,
"QED": 0.43886041037793394
} | C25H29ClFN5O4 | ['[3*]OC', '[16*]c1ccc2ncc(F)c([16*])c2c1', '[4*]CC([8*])O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc2c(n1)NC(=O)CO2', 'Cl'] | [['[3*]OC', '[16*]c1ccc2ncc(F)c([16*])c2c1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccc2c(n1)NC(=O)CO2', ['8', '14']], ['[4*]CC([8*])O', '[16*]c1ccc2ncc(F)c([16*])c2c1', ['8', '1... |
COc1cc(C)c(C#N)c(OC)n1 | {
"ESOL (logS)": -2.9664912,
"LogP": 1.2789,
"Molecular Weight": 178.191,
"QED": 0.6840605608217659
} | C9H10N2O2 | ['[3*]OC', '[14*]c1cc(C)c(C#N)c([14*])n1', '[3*]OC'] | [['[3*]OC', '[14*]c1cc(C)c(C#N)c([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1cc(C)c(C#N)c([14*])n1', ['3', '14']]] |
N=C(N)c1cccc(Oc2cc(O)ccc2NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 | {
"ESOL (logS)": -9.952042500000001,
"LogP": 4.035270000000002,
"Molecular Weight": 502.55200000000025,
"QED": 0.14511881887733716
} | C26H22N4O5S | ['[16*]c1cccc(C(=N)N)c1', '[3*]O[3*]', '[16*]c1ccc(O)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1S(N)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc(C(=N)N)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(O)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(O)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1S(N)(=O)=O', ['16', '... |
CC(Oc1ccccc1Cl)C(=O)N(Cc1cccc(Cl)c1)C[C@H]1CCCN1 | {
"ESOL (logS)": -10.142659200000002,
"LogP": 4.541500000000004,
"Molecular Weight": 407.3410000000001,
"QED": 0.73285122876388
} | C21H24Cl2N2O2 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1Cl', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[4*]C[8*]', '[13*][C@H]1CCCN1'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1CCCN1', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccc(Cl)... |
Cc1nc(C2(NC(=O)C(C)Oc3cccc(CO)c3)CCC2)no1 | {
"ESOL (logS)": -6.961435,
"LogP": 1.83322,
"Molecular Weight": 331.3720000000001,
"QED": 0.8379820027630861
} | C17H21N3O4 | ['[14*]c1noc(C)n1', '[15*]C1([15*])CCC1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]CO'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[8*]CO', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1noc(C)n1', '[15*]C1([15*])CCC1', ['14', '15']]] |
Nc1c(NCC2CCCO2)ncnc1Nc1ccc(F)cc1 | {
"ESOL (logS)": -6.422126200000001,
"LogP": 2.532400000000001,
"Molecular Weight": 303.34100000000007,
"QED": 0.7868283964532695
} | C15H18FN5O | ['[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
O=S(=O)(NCC1CCCO1)c1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -5.5771634,
"LogP": 1.9363999999999997,
"Molecular Weight": 293.74699999999996,
"QED": 0.9228274360891398
} | C11H13ClFNO3S | ['[12*]S(=O)(=O)c1ccc(F)c(Cl)c1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(Cl)c1', ['5', '12']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
O=C(c1cc2ccccn2c1)N1CCCN(c2ncccn2)CC1 | {
"ESOL (logS)": -4.2941148,
"LogP": 2.0818,
"Molecular Weight": 321.384,
"QED": 0.7250675852982211
} | C18H19N5O | ['[1*]C([6*])=O', '[16*]c1cc2ccccn2c1', '[5*]N1CCCN([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc2ccccn2c1', ['6', '16']]] |
CCCCCCCN(CCc1ccc(O[C@@H](C)C(=O)O)cc1)c1nc2ccccc2o1 | {
"ESOL (logS)": -15.286650200000004,
"LogP": 5.6992000000000065,
"Molecular Weight": 424.54100000000017,
"QED": 0.35481614810380097
} | C25H32N2O4 | ['[4*]CCCCCCC', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*][C@@H](C)C(=O)O', '[14*]c1nc2ccccc2o1'] | [['[3*]O[3*]', '[4*][C@@H](C)C(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCCCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2ccccc2o1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
N=C(N)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)n1 | {
"ESOL (logS)": -0.9293947000000002,
"LogP": -2.826329999999999,
"Molecular Weight": 243.223,
"QED": 0.2833778096220414
} | C8H13N5O4 | ['[9*]n1cnc(C(=N)N)n1', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc(C(=N)N)n1', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
CN(C)CCCC(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -8.406000800000001,
"LogP": 4.160300000000003,
"Molecular Weight": 253.38900000000004,
"QED": 0.7468953249480602
} | C18H23N | ['[5*]N(C)C', '[4*]CCCC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]CCCC([8*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCCC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]CCCC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN1CCN(c2ncnc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc23)CC1 | {
"ESOL (logS)": -6.327187800000002,
"LogP": 2.4200999999999997,
"Molecular Weight": 397.5040000000002,
"QED": 0.7284862686256678
} | C20H23N5O2S | ['[5*]N1CCN(C)CC1', '[14*]c1ncnc2ccc([16*])cc12', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1CCN(C)CC1', '[14*]c1ncnc2ccc([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1ncnc2ccc([16*])cc12', '[16*]c1cccc([16*])c1', ['16', '16']]] |
COCC(=O)N1CCC(Oc2cnccn2)CC1 | {
"ESOL (logS)": -4.3384371999999995,
"LogP": 0.4927999999999997,
"Molecular Weight": 251.286,
"QED": 0.7790319161028031
} | C12H17N3O3 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1cnccn1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cnccn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']]] |
O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F | {
"ESOL (logS)": -6.9814368,
"LogP": 0.4730999999999994,
"Molecular Weight": 483.4490000000002,
"QED": 0.5729869471240627
} | C20H19F2N3O7S | ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCOC1[13*]', '[12*]S(=O)(=O)c1cc(F)ccc1F'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOC1[13*]', '[12*]S(=O)(=O)c1cc(F)ccc1F', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCOC1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc2c(... |
CCOc1ccc(NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)cc1 | {
"ESOL (logS)": -9.541880400000002,
"LogP": 3.6964400000000026,
"Molecular Weight": 449.5360000000002,
"QED": 0.4627360844729913
} | C23H23N5O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc2c([14*])nccn2c1=O', '[11*]S[11*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc2c([14*])nccn2c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1nc2c([14*])nccn2c1=O', ['11', '14']], ['[11*]S[1... |
CNC(=O)CSc1nc(SC)ns1 | {
"ESOL (logS)": -4.4890288,
"LogP": 1.0981,
"Molecular Weight": 235.359,
"QED": 0.7919959838252523
} | C6H9N3OS3 | ['[5*]NC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nsc([14*])n1', '[11*]SC'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nsc([14*])n1', ['11', '14']], ['[11*]SC', '[14*]c1nsc([14*])n1', ['11', '14']]] |
O=C(Nc1cc(F)cc(F)c1)c1cc(Cl)c[nH]1 | {
"ESOL (logS)": -4.728279800000001,
"LogP": 3.1986000000000008,
"Molecular Weight": 256.639,
"QED": 0.8514975109600461
} | C11H7ClF2N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(F)cc(F)c1', '[14*]c1cc(Cl)c[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)cc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)c[nH]1', ['6', '14']]] |
CNc1c(NS(=O)(=O)c2ccccc2F)c(=O)oc2ccccc12 | {
"ESOL (logS)": -6.245799000000002,
"LogP": 2.7746000000000013,
"Molecular Weight": 348.3550000000001,
"QED": 0.7079635689878142
} | C16H13FN2O4S | ['[5*]NC', '[16*]c1c([16*])c2ccccc2oc1=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']], ['[5*]NC', '[16*]c1c([16*])c2ccccc2oc1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c2ccccc2oc1=O', ['5', '16']]] |
COc1cccc([C@H](C)N2CC[C@]3(CC[C@@H](O)CC3)OC2=O)c1 | {
"ESOL (logS)": -5.771772200000001,
"LogP": 3.2722000000000016,
"Molecular Weight": 319.401,
"QED": 0.9287044017591578
} | C18H25NO4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C([8*])C', '[10*]N1CC[C@]2(CC[C@@H](O)CC2)OC1=O'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C([8*])C', '[10*]N1CC[C@]2(CC[C@@H](O)CC2)OC1=O', ['8', '10']], ['[8*]C([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1cc(NC(=O)Nc2ccc(F)cc2)cc(OC)c1 | {
"ESOL (logS)": -6.4665698,
"LogP": 3.486900000000001,
"Molecular Weight": 290.29400000000004,
"QED": 0.9058426109325259
} | C15H15FN2O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[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']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
COC(CNC(=O)NCC1CCOC1)c1ccccc1 | {
"ESOL (logS)": -6.752956399999999,
"LogP": 1.7097999999999993,
"Molecular Weight": 278.352,
"QED": 0.8325527185391672
} | C15H22N2O3 | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(C(=O)NNC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)Cc6cc7cc(Cl)ccc7nc6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1 | {
"ESOL (logS)": -11.877118599999994,
"LogP": 10.329119999999994,
"Molecular Weight": 706.4149999999997,
"QED": 0.20594410665956792
} | C45H56ClN3O2 | ['[16*]c1ccc(C)cc1', '[6*]C(=O)NNC([6*])=O', '[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5cc6cc(Cl)ccc6nc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2'] | [['[6*]C(=O)NNC([6*])=O', '[15*][C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5cc6cc(Cl)ccc6nc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
C=CCN1CCN(C(=O)c2ccc(Br)cc2)CC1 | {
"ESOL (logS)": -5.352610400000001,
"LogP": 2.392900000000001,
"Molecular Weight": 309.2070000000001,
"QED": 0.8005930212646492
} | C14H17BrN2O | ['[4*]CC=C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC=C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
CC(C)CCN1CCC(Cc2ccccc2)(NC(=O)c2ccccc2)C1=O | {
"ESOL (logS)": -9.397900800000002,
"LogP": 3.676300000000002,
"Molecular Weight": 364.48900000000015,
"QED": 0.8147534997357312
} | C23H28N2O2 | ['[8*]CCC(C)C', '[10*]N1CCC([15*])([15*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[10*]N1CCC([15*])([15*])C1=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CCC(C)C', '[10*]N1CCC([15*])([15*])C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1CCC([15*])([15*])C1=O', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1N[C@H]1CC[C@@](C)(O)CC1 | {
"ESOL (logS)": -9.333322600000002,
"LogP": 3.236480000000002,
"Molecular Weight": 494.57100000000037,
"QED": 0.3958343209534317
} | C26H31FN6O3 | ['[4*]C[C@@H](F)C(C)(C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])cn1', '[9*]n1ccc2cc(C#N)cnc21', '[5*]N[5*]', '[15*][C@H]1CC[C@@](C)(O)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H](F)C(C)(C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1CC[C@@](C)(O)CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])cn1', ['6', '16']], ['[9*]n1ccc2cc(C#N)cnc21', '[14*]c1cc([16... |
COc1cccc(CNC(=O)c2cc(-c3nnn(CC4CCN(S(C)(=O)=O)CC4)n3)cc(C)n2)c1 | {
"ESOL (logS)": -9.239345000000002,
"LogP": 1.6537199999999999,
"Molecular Weight": 499.5970000000003,
"QED": 0.49483886431177837
} | C23H29N7O4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cc(C)n1', '[9*]n1nnc([14*])n1', '[8*]C[8*]', '[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O'] | [['[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']], ['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cc(C)n1', ['6', '14']], ['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[5*]N1... |
Cc1cc(CN(Cc2ccccc2)CC(O)c2cccs2)no1 | {
"ESOL (logS)": -9.041911000000002,
"LogP": 3.7803200000000023,
"Molecular Weight": 328.43700000000007,
"QED": 0.7169186540222481
} | C18H20N2O2S | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]CC([8*])O', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[4*]CC([8*])O', '[14*]c1cccs1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CSc1ncn[nH]1)Nc1ccccc1Cc1ccccc1 | {
"ESOL (logS)": -7.864904800000001,
"LogP": 3.1263000000000014,
"Molecular Weight": 324.40900000000005,
"QED": 0.6835016737179732
} | C17H16N4OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncn[nH]1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncn[nH]1', ['11', '14']]] |
O=C(Nc1cc(-c2ccncc2)n[nH]1)c1ccc(-n2ccnc2)nc1 | {
"ESOL (logS)": -5.7782628,
"LogP": 2.3047000000000004,
"Molecular Weight": 331.339,
"QED": 0.5973392442906504
} | C17H13N7O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccncc1', '[14*]c1ccc([16*])cn1', '[9*]n1ccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[9*]n1ccnc1', '[14*]c1ccc([16*])cn1', ['9', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccncc1', ['14', '16']]] |
CC(CNC(=O)Nc1ccc(CC#N)cc1)Oc1ccccc1 | {
"ESOL (logS)": -7.9733462,
"LogP": 3.341680000000002,
"Molecular Weight": 309.36899999999997,
"QED": 0.8591077959435592
} | C18H19N3O2 | ['[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CC#N', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC#N', '[16*]c1ccc([16*])cc1', ['8', '16... |
CCN(CC(=O)NC(C)(C)C)C(=O)c1nn(C)c(=O)c2ccccc12 | {
"ESOL (logS)": -5.3648620000000005,
"LogP": 1.3103,
"Molecular Weight": 344.4150000000001,
"QED": 0.9062440268200405
} | C18H24N4O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C', '[1*]C([6*])=O', '[14*]c1nn(C)c(=O)c2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)c(=O)c2ccccc12', ['6', '14']]] |
COC(CNS(=O)(=O)c1ccccc1Cl)c1cccc(F)c1 | {
"ESOL (logS)": -8.129016400000001,
"LogP": 3.145100000000001,
"Molecular Weight": 343.8070000000001,
"QED": 0.8762500849655218
} | C15H15ClFNO3S | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Cl', '[16*]c1cccc(F)c1'] | [['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Cl', ['5', '12']], ['[4*]CC([4*])[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
COc1c(C(=O)NCCSC(C)(C)C)ccc2ccccc12 | {
"ESOL (logS)": -7.8334518000000015,
"LogP": 4.109900000000003,
"Molecular Weight": 317.454,
"QED": 0.8434584858743007
} | C18H23NO2S | ['[3*]OC', '[16*]c1ccc2ccccc2c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[11*]S[11*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C(C)(C)C', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1[16*]', ['6', '16']]] |
Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccccc1Cl | {
"ESOL (logS)": -10.0213064,
"LogP": 3.8511000000000024,
"Molecular Weight": 359.85699999999997,
"QED": 0.4940594817441734
} | C19H22ClN3O2 | ['[16*]c1ccccc1N', '[5*]N[5*]', '[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
O=C1C2CCN(CC2)C1Cc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -3.6849839999999996,
"LogP": 1.6211,
"Molecular Weight": 259.305,
"QED": 0.8087667504475802
} | C15H17NO3 | ['[13*]C1C(=O)C2CCN1CC2', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[8*]C[8*]', '[13*]C1C(=O)C2CCN1CC2', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
COC(=O)CCN(C)C(=O)c1cc(Br)cn1C1CC1 | {
"ESOL (logS)": -6.7159808000000005,
"LogP": 2.2206,
"Molecular Weight": 329.19400000000013,
"QED": 0.778593642359392
} | C13H17BrN2O3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1cc(Br)cc1[14*]', '[15*]C1CC1'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc(Br)cc1[14*]', ['6', '14']], ['[9*]n1cc(Br)cc1[14*]', '[15*]C1CC1', ['9', '15']]] |
Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NC1CC1 | {
"ESOL (logS)": -8.474392600000002,
"LogP": 1.5867199999999997,
"Molecular Weight": 340.4450000000001,
"QED": 0.7524913092631662
} | C16H24N2O4S | ['[12*]S(=O)(=O)c1ccc([16*])c(C)c1', '[5*]N[5*]', '[4*]CC(C)C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']]] |
CC(C)OCCCNC(=O)c1cnc(-c2cccnc2)nc1 | {
"ESOL (logS)": -7.7988494,
"LogP": 2.0835,
"Molecular Weight": 300.362,
"QED": 0.7922129232483993
} | C16H20N4O2 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])cn1', ['6', '16']], ['[14*]c1ncc([16*])cn1', '[16*]c1cccnc1', ['14', '16']]] |
CN(C)C(=O)COc1ccccc1CNc1ccccc1 | {
"ESOL (logS)": -7.521416800000001,
"LogP": 2.7657000000000007,
"Molecular Weight": 284.359,
"QED": 0.8865657672440863
} | C17H20N2O2 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1cc(C)n2ncc(C(=O)NCCc3csc(C)n3)c2n1 | {
"ESOL (logS)": -5.606135200000001,
"LogP": 2.08356,
"Molecular Weight": 315.40200000000004,
"QED": 0.7999174708580095
} | C15H17N5OS | ['[16*]c1cnn2c(C)cc(C)nc12', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn2c(C)cc(C)nc12', ['6', '16']], ['[4*]CC[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
NC(=S)c1ccc2ccc3cccnc3c2n1 | {
"ESOL (logS)": -3.3225146,
"LogP": 2.4172000000000002,
"Molecular Weight": 239.303,
"QED": 0.5231370177971187
} | C13H9N3S | ['NC(=S)c1ccc2ccc3cccnc3c2n1'] | [] |
CC(C)(CNC(=O)C1CCCN1C(=O)C1CC1)c1cccc(Cl)c1 | {
"ESOL (logS)": -7.4799428,
"LogP": 3.134800000000001,
"Molecular Weight": 348.8739999999999,
"QED": 0.8882911529557304
} | C19H25ClN2O2 | ['[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[15*]C1CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]CC([8*])(C)C', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
C=CCCC1NCCc2c(OC(F)(F)F)cccc21 | {
"ESOL (logS)": -6.639014400000001,
"LogP": 3.7382000000000026,
"Molecular Weight": 271.282,
"QED": 0.842275726139232
} | C14H16F3NO | ['[16*]c1cccc2c1CCNC2CCC=C', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1cccc2c1CCNC2CCC=C', ['3', '16']]] |
Cc1ncsc1C(=O)Nc1cccnc1N1CCC(CO)CC1 | {
"ESOL (logS)": -5.786797400000001,
"LogP": 2.3075200000000002,
"Molecular Weight": 332.42900000000014,
"QED": 0.8981378667312812
} | C16H20N4O2S | ['[14*]c1scnc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[5*]N1CCC([15*])CC1', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1scnc1C', ['6', '14']], ['[8*]CO', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1c1ccc(Cl)cc1 | {
"ESOL (logS)": -5.951039600000001,
"LogP": 4.451400000000001,
"Molecular Weight": 347.84800000000007,
"QED": 0.6432420131146103
} | C16H10ClNO2S2 | ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc(O)cc1', '[16*]c1ccc(Cl)cc1'] | [['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[7*]=C1SC(=S)N([10*])C1=O', '[16*]c1ccc(Cl)cc1', ['10', '16']]] |
Cc1nc(C)c(C(C)NC(=O)c2cnoc2-c2ccco2)s1 | {
"ESOL (logS)": -6.510026200000001,
"LogP": 3.498940000000002,
"Molecular Weight": 317.37,
"QED": 0.7961930168235588
} | C15H15N3O3S | ['[14*]c1sc(C)nc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1oncc1[16*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oncc1[16*]', ['6', '16']], ['[4*]C([8*])C', '[14*]c1sc(C)nc1C', ['8', '14']], ['[14*]c1oncc1[16*]', '[14*]c1ccco1', ['14', '14']]] |
Cc1ccc2c(c1)C(NC(=O)N(C)C)CC21CCN(C)CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -4.909690800000002,
"LogP": 3.3077200000000015,
"Molecular Weight": 415.4560000000001,
"QED": 0.7382950976173559
} | C20H28F3N3O3 | ['[5*]NC1CC2(CCN(C)CC2)c2ccc(C)cc21', '[1*]C([1*])=O', '[5*]N(C)C', 'O=C(O)C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]NC1CC2(CCN(C)CC2)c2ccc(C)cc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']]] |
Cc1cc(=O)[nH]c(=O)n1C1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)O | {
"ESOL (logS)": -10.229526400000001,
"LogP": 0.987719999999999,
"Molecular Weight": 541.4940000000003,
"QED": 0.2489525565722257
} | C23H32N3O10P | ['[9*]n1c(C)cc(=O)[nH]c1=O', '[13*]C1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', '[4*]C[8*]', '[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[3*]O[3*]', '[4*]C(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)[C@H](C)NP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[13*]C1O[C@H]([13*])[C@@H](O)[C@@]1(C)O', ['8', '13']], ['[9*... |
C=CCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nnc1-c1ccccc1 | {
"ESOL (logS)": -8.2557856,
"LogP": 1.8687,
"Molecular Weight": 406.53300000000013,
"QED": 0.5154668010340283
} | C18H22N4O3S2 | ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[15*]C1CCS(=O)(=O)C1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['14', '16']... |
O=C1CC(=O)c2c(O)cc(O)c(c2O)-c2c(ccc(O)c2O)-c2cc(=O)c3c(O)cc(O)c(c3o2)-c2c1ccc(O)c2O.O=C1CC2(O)Oc3c1c(O)cc(O)c3-c1c(ccc(O)c1O)-c1cc(=O)c3c(O)cc(O)c(c3o1)-c1c2ccc(O)c1O | {
"ESOL (logS)": -8.918122399999998,
"LogP": 7.476199999999995,
"Molecular Weight": 1172.9220000000003,
"QED": 0.05164558094703829
} | C60H36O26 | ['O=C1CC(=O)c2c(O)cc(O)c(c2O)-c2c(ccc(O)c2O)-c2cc(=O)c3c(O)cc(O)c(c3o2)-c2c1ccc(O)c2O', 'O=C1CC2(O)Oc3c1c(O)cc(O)c3-c1c(ccc(O)c1O)-c1cc(=O)c3c(O)cc(O)c(c3o1)-c1c2ccc(O)c1O'] | [] |
CCn1ccnc1N1CCN(C(=O)CC(C)(C)C)CC1 | {
"ESOL (logS)": -4.774394,
"LogP": 1.9877999999999998,
"Molecular Weight": 278.40000000000003,
"QED": 0.848811195487316
} | C15H26N4O | ['[8*]CC', '[9*]n1ccnc1[14*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC(C)(C)C'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1ccnc1[14*]', ['5', '14']], ['[8*]CC', '[9*]n1ccnc1[14*]', ['8', '9']]] |
CCC1CCC(NC(=O)C(NC(C)=O)C(C)C)CC1 | {
"ESOL (logS)": -6.346309199999999,
"LogP": 2.232099999999999,
"Molecular Weight": 268.401,
"QED": 0.8030650029755836
} | C15H28N2O2 | ['[8*]CC', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[8*]CC', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
Cc1ccccc1CS[C@@H]1CC[C@@]([NH3+])(C(N)=O)C1 | {
"ESOL (logS)": -4.966925999999999,
"LogP": 1.2467199999999996,
"Molecular Weight": 265.402,
"QED": 0.859760529648902
} | C14H21N2OS+ | ['[16*]c1ccccc1C', '[4*]C[8*]', '[11*]S[11*]', '[15*][C@@H]1CC[C@]([15*])([NH3+])C1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[6*]C(N)=O', '[15*][C@@H]1CC[C@]([15*])([NH3+])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[11*]S[11*]', '[15*][C@@H]1CC[C@]([15*])([NH3+])C1', ['11', '15']]] |
CNc1ccc(-c2ccc(S(C)(=O)=O)cc2)nn1 | {
"ESOL (logS)": -4.2975404,
"LogP": 1.5888,
"Molecular Weight": 263.322,
"QED": 0.9100605977226287
} | C12H13N3O2S | ['[5*]NC', '[14*]c1ccc([14*])nn1', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[5*]NC', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[14*]c1ccc([14*])nn1', '[16*]c1ccc(S(C)(=O)=O)cc1', ['14', '16']]] |
CCS(=O)(=O)N1CCC(C(=O)NCCCO)CC1 | {
"ESOL (logS)": -5.324339800000001,
"LogP": -0.4532999999999987,
"Molecular Weight": 278.374,
"QED": 0.6441320225342622
} | C11H22N2O4S | ['[12*]S(=O)(=O)CC', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
COc1ccc(Cl)cc1CNC(=O)NCC(=O)N1CCCC1 | {
"ESOL (logS)": -6.3451612000000015,
"LogP": 1.7702,
"Molecular Weight": 325.79600000000016,
"QED": 0.8664640652209866
} | C15H20ClN3O3 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '1... |
CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C | {
"ESOL (logS)": -13.095433000000003,
"LogP": 3.817000000000003,
"Molecular Weight": 543.6650000000003,
"QED": 0.28880780272941275
} | C28H41N5O6 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[14*]c1nc[nH]c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '... |
O=C(O)CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1 | {
"ESOL (logS)": -5.756955800000001,
"LogP": 1.6620000000000001,
"Molecular Weight": 263.20900000000006,
"QED": 0.6428455082463239
} | C11H9N3O5 | ['[8*]CCC(=O)O', '[14*]c1noc([14*])n1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[8*]CCC(=O)O', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']]] |
CCCC[C@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O | {
"ESOL (logS)": -10.736058800000002,
"LogP": 5.562400000000006,
"Molecular Weight": 399.3140000000001,
"QED": 0.6518662254975166
} | C20H24Cl2O4 | ['[8*]CCCC', '[15*][C@]1(C2CCCC2)Cc2cc([16*])c(Cl)c(Cl)c2C1=O', '[3*]O[3*]', '[4*]CC(=O)O'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[15*][C@]1(C2CCCC2)Cc2cc([16*])c(Cl)c(Cl)c2C1=O', ['3', '16']], ['[8*]CCCC', '[15*][C@]1(C2CCCC2)Cc2cc([16*])c(Cl)c(Cl)c2C1=O', ['8', '15']]] |
CCCC(C)C(=O)NCc1ccc(C(=O)NC)cc1 | {
"ESOL (logS)": -6.9647065999999995,
"LogP": 2.0986000000000002,
"Molecular Weight": 262.353,
"QED": 0.8245119879690614
} | C15H22N2O2 | ['[1*]C(=O)C(C)CCC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]NC'] | [['[1*]C(=O)C(C)CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC', ['1', '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']]] |
CSc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccc([N+](=O)[O-])cc3)n2)o1 | {
"ESOL (logS)": -7.963038600000003,
"LogP": 5.063200000000003,
"Molecular Weight": 403.4230000000002,
"QED": 0.25344488614720734
} | C20H13N5O3S | ['[11*]SC', '[14*]c1nnc([14*])o1', '[14*]c1cc2c([nH]c3ccccc32)c([14*])n1', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[11*]SC', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1cc2c([nH]c3ccccc32)c([14*])n1', ['14', '14']], ['[14*]c1cc2c([nH]c3ccccc32)c([14*])n1', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']]] |
CCCCO[Al](OCCCC)OCCCC | {
"ESOL (logS)": -12.2047094,
"LogP": 3.421400000000002,
"Molecular Weight": 246.3269999999999,
"QED": 0.389886732953199
} | C12H27AlO3 | ['[4*]CCCC', '[3*]O[Al](O[3*])O[3*]', '[4*]CCCC', '[4*]CCCC'] | [['[3*]O[Al](O[3*])O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[Al](O[3*])O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[Al](O[3*])O[3*]', '[4*]CCCC', ['3', '4']]] |
CCCC1CN(C(=O)CCc2nc3ccccc3s2)CCO1 | {
"ESOL (logS)": -7.301872400000002,
"LogP": 3.256400000000002,
"Molecular Weight": 318.4420000000001,
"QED": 0.8496220859982316
} | C17H22N2O2S | ['[8*]CCC', '[5*]N1CCOC([13*])C1', '[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[8*]CCC', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]23C)C1(C)C | {
"ESOL (logS)": -17.020029599999994,
"LogP": 10.758299999999995,
"Molecular Weight": 808.1129999999998,
"QED": 0.20896857304837807
} | C51H69NO7 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@]([15*])(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3C(=O)... |
CCOc1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1F | {
"ESOL (logS)": -7.703674800000001,
"LogP": 2.7234000000000007,
"Molecular Weight": 339.34400000000005,
"QED": 0.8439981763219044
} | C15H14FNO5S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2cccc(F)c2)cc1 | {
"ESOL (logS)": -9.282765400000002,
"LogP": 6.340100000000004,
"Molecular Weight": 443.95200000000017,
"QED": 0.36940104135196505
} | C22H15ClFNO2S2 | ['[16*]c1ccc(S(C)(=O)=O)cc1', '[14*]c1nc([14*])c([14*])s1', '[16*]c1ccccc1Cl', '[16*]c1cccc(F)c1'] | [['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccc(S(C)(=O)=O)cc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccccc1Cl', ['14', '16']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1cccc(F)c1', ['14', '16']]] |
COc1ccc(CN2CCN(C(=O)CCC(C)C)CC2)cc1O | {
"ESOL (logS)": -7.499840600000001,
"LogP": 2.4812000000000007,
"Molecular Weight": 320.43300000000005,
"QED": 0.8747649059121492
} | C18H28N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCC(C)C'] | [['[1*]C(=O)CCC(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(O)c1', ['8', '16']]] |
CCCN(CCO)C(=O)NC(C)c1cccc(N2CCCC2)c1 | {
"ESOL (logS)": -8.410454800000002,
"LogP": 2.761700000000001,
"Molecular Weight": 319.4490000000002,
"QED": 0.8123531125086639
} | C18H29N3O2 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccc([16*])c1', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1',... |
CC(=O)O[C@H]1C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]2(C)CCC3=C([C@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@]12C | {
"ESOL (logS)": -11.042698000000007,
"LogP": 6.264400000000007,
"Molecular Weight": 528.7300000000004,
"QED": 0.23955683368642824
} | C32H48O6 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C[C@H]([15*])[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O', '[7*]=CCC[C@H]([8*])C', '[7*]=C(C)C(=O)O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1C[C@H]([15*])[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O', ['3', '15']], ['[7*]=CCC[C@H]([8*])C', '[7*]=C(C)C(=O)O', ['7', '7']], ['[7*]=CCC[C@H]([8*])C', '[15*][C@H]1C[C@H]([15*])[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]... |
N#Cc1ccc(OC2CCC(NC(=O)N3CCC(CO)C3)CC2)nc1 | {
"ESOL (logS)": -5.5236334000000005,
"LogP": 1.6670800000000001,
"Molecular Weight": 344.41500000000013,
"QED": 0.8655296413457152
} | C18H24N4O3 | ['[14*]c1ccc(C#N)cn1', '[3*]O[3*]', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])C1', '[8*]CO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc(C#N)cn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC([15*])CC1', ['3', '15']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[8*]CO', '[5*]N1CCC([15*])C1', ['8', '15']]] |
CCC(C)CN1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2OC)CC1 | {
"ESOL (logS)": -6.897114400000001,
"LogP": 1.1465000000000007,
"Molecular Weight": 369.4870000000002,
"QED": 0.8117875149584025
} | C17H27N3O4S | ['[4*]CC(C)CC', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', ['3', '16']], ['[4*]CC(C)CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', ['6', '16']]] |
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(Cl)c(O)c12 | {
"ESOL (logS)": -3.757794800000001,
"LogP": 2.9358000000000013,
"Molecular Weight": 320.684,
"QED": 0.5129418315233204
} | C15H9ClO6 | ['[14*]c1cc(=O)c2c(O)c(Cl)c(O)cc2o1', '[16*]c1ccc(O)c(O)c1'] | [['[14*]c1cc(=O)c2c(O)c(Cl)c(O)cc2o1', '[16*]c1ccc(O)c(O)c1', ['14', '16']]] |
CN(CC1(c2ccc(Br)cc2)CC1)C(=O)c1ccco1 | {
"ESOL (logS)": -7.163037600000002,
"LogP": 3.845900000000003,
"Molecular Weight": 334.213,
"QED": 0.851038568785698
} | C16H16BrNO2 | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1([15*])CC1', '[16*]c1ccc(Br)cc1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccc(Br)cc1', ['15', '16']]] |
O=C(NCCNS(=O)(=O)c1cccs1)c1ccc(F)cc1 | {
"ESOL (logS)": -6.925183,
"LogP": 1.5955000000000001,
"Molecular Weight": 328.39000000000004,
"QED": 0.7909735377970339
} | C13H13FN2O3S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
COc1ccccc1N1CCN(CC(O)COc2ccc(-c3cc(C#N)c(=O)[nH]c3C)cc2)CC1 | {
"ESOL (logS)": -9.867553200000001,
"LogP": 2.7925000000000013,
"Molecular Weight": 474.5610000000002,
"QED": 0.5176460770436588
} | C27H30N4O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1cc(C#N)c(=O)[nH]c1C'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cc(C#N)c(=O)[nH]c1C', ['16', ... |
Cc1cc(OCC(=O)N2CCN(C)CC2)c2c(C)cc(=O)oc2c1 | {
"ESOL (logS)": -4.762843999999999,
"LogP": 1.5626399999999998,
"Molecular Weight": 330.384,
"QED": 0.7994333853903666
} | C18H22N2O4 | ['[16*]c1cc(C)cc2oc(=O)cc(C)c12', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN(C)CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc2oc(=O)cc(C)c12', ['3', '16']]] |
CC(=O)c1ccc(NS(C)(=O)=O)c(OC2CCCCC2)c1 | {
"ESOL (logS)": -7.0131846000000015,
"LogP": 2.9722000000000017,
"Molecular Weight": 311.4030000000001,
"QED": 0.8485321991145965
} | C15H21NO4S | ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[3*]O[3*]', '[15*]C1CCCCC1'] | [['[3*]O[3*]', '[15*]C1CCCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CCN(CC)C(=O)CN1CCN(c2nc3ccccc3s2)CC1 | {
"ESOL (logS)": -6.711953600000001,
"LogP": 2.2866999999999997,
"Molecular Weight": 332.47300000000007,
"QED": 0.8421366554355008
} | C17H24N4OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2ccccc2s1', ['5', '14']]] |
CCCOc1ccc(Oc2ccc(C(F)(F)F)cc2C(=O)Nc2cc[nH]c(=O)c2)cc1 | {
"ESOL (logS)": -10.597940600000001,
"LogP": 5.227100000000004,
"Molecular Weight": 432.3980000000001,
"QED": 0.5360308732451338
} | C22H19F3N2O4 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc[nH]c(=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc[nH]c(=O)c1', ['5', '16']], ['[1*]C([6*])=O', '[16... |
Cc1c(C(=O)Nc2cc(CC3CCCCC3)n[nH]2)cnn1C(C)C | {
"ESOL (logS)": -7.625068200000001,
"LogP": 3.8706200000000024,
"Molecular Weight": 329.448,
"QED": 0.8740324699379642
} | C18H27N5O | ['[9*]n1ncc([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[8*]C[8*]', '[15*]C1CCCCC1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc([16*])c1C', ['8', '9']], ['[8*]C[8*]', '[14*]c1cc([14*])[nH]n1', ['8', '14']], ['[8*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
Cn1ccnc1C(O)(CC(=O)NCc1cccnc1)C(F)(F)F | {
"ESOL (logS)": -5.914467799999999,
"LogP": 1.2714999999999992,
"Molecular Weight": 328.294,
"QED": 0.866208385226989
} | C14H15F3N4O2 | ['[14*]c1nccn1C', '[1*]C(=O)CC([8*])(O)C(F)(F)F', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)CC([8*])(O)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC([8*])(O)C(F)(F)F', '[14*]c1nccn1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COc1ccccc1-c1noc(C(=O)NCC(C)C)c1N | {
"ESOL (logS)": -6.332343,
"LogP": 2.3181999999999996,
"Molecular Weight": 289.33500000000004,
"QED": 0.8811519397668394
} | C15H19N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1noc([14*])c1N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])c1N', ['6', '14']], ['[14*]c1noc([14*])c1N', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COc1cc(C)c(C(O)CNc2ccc(C(C)=O)cc2)cc1C | {
"ESOL (logS)": -8.1329496,
"LogP": 3.660140000000002,
"Molecular Weight": 313.39700000000005,
"QED": 0.7991202011193519
} | C19H23NO3 | ['[3*]OC', '[16*]c1cc(C)c([16*])cc1C', '[4*]CC([8*])O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[3*]OC', '[16*]c1cc(C)c([16*])cc1C', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1cc(C)c([16*])cc1C', ['8', '16']]] |
CC(=O)Oc1ccccc1C(=O)NC(C)c1ccccc1 | {
"ESOL (logS)": -6.247454400000001,
"LogP": 3.1029000000000018,
"Molecular Weight": 283.327,
"QED": 0.6926248900307257
} | C17H17NO3 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
O=c1[nH]nc2c3c(cccc13)N=C(CNCCc1ccccc1)N2 | {
"ESOL (logS)": -6.3849485999999995,
"LogP": 2.2108999999999996,
"Molecular Weight": 319.36799999999994,
"QED": 0.6297956891361334
} | C18H17N5O | ['[4*]CC1=Nc2cccc3c(=O)[nH]nc(c23)N1', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC1=Nc2cccc3c(=O)[nH]nc(c23)N1', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(N2CC(NS(=O)(=O)c3cccnc3)CC2=O)cc1OC | {
"ESOL (logS)": -6.9030544,
"LogP": 1.1825999999999994,
"Molecular Weight": 377.4220000000002,
"QED": 0.811888255568249
} | C17H19N3O5S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1CC([15*])CC1=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccnc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccnc1', ['5', '12']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']]] |
[O-][S+](CCN1CCCC1)c1ccc(Cc2ccccc2)cc1 | {
"ESOL (logS)": -8.2843932,
"LogP": 3.480800000000003,
"Molecular Weight": 313.466,
"QED": 0.7632802211460507
} | C19H23NOS | ['[4*]CC[S+]([O-])c1ccc([16*])cc1', '[5*]N1CCCC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CC[S+]([O-])c1ccc([16*])cc1', '[5*]N1CCCC1', ['4', '5']], ['[8*]C[8*]', '[4*]CC[S+]([O-])c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCS(=O)(=O)c1ccc(NC(=O)CC2C=CCC2)cc1 | {
"ESOL (logS)": -6.843255600000001,
"LogP": 2.7750000000000012,
"Molecular Weight": 293.38800000000003,
"QED": 0.8490495765347307
} | C15H19NO3S | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1C=CCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(S(=O)(=O)CC)cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1C=CCC1', ['8', '15']]] |
N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -5.869220200000001,
"LogP": 3.1994000000000007,
"Molecular Weight": 353.1610000000001,
"QED": 0.3965636053906646
} | C15H10Cl2N2O4 | ['[3*]O/N=C(\\N)c1ccc2c(c1)OCO2', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[3*]O/N=C(\\N)c1ccc2c(c1)OCO2', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']]] |
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