smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(C)Sc1nnc(-c2cccnc2)n1-c1ccccc1 | {
"ESOL (logS)": -6.720447800000001,
"LogP": 3.8298000000000023,
"Molecular Weight": 296.39900000000006,
"QED": 0.686298433061548
} | C16H16N4S | ['[4*]C(C)C', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[16*]c1cccnc1', '[16*]c1ccccc1'] | [['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1cccnc1', ['14', '16']]] |
NC(=O)C1CCN(C(=O)c2ccccc2-n2cccc2)CC1 | {
"ESOL (logS)": -4.7829436,
"LogP": 1.8147999999999995,
"Molecular Weight": 297.3580000000001,
"QED": 0.9385385991698106
} | C17H19N3O2 | ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[9*]n1cccc1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
O=C(c1cnc2sc3c(n2c1=O)CCCC3)N1CCCCCC1 | {
"ESOL (logS)": -3.975064200000002,
"LogP": 2.6510000000000007,
"Molecular Weight": 331.4410000000002,
"QED": 0.8070944821310521
} | C17H21N3O2S | ['[1*]C([6*])=O', '[16*]c1cnc2sc3c(n2c1=O)CCCC3', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2sc3c(n2c1=O)CCCC3', ['6', '16']]] |
CCc1cc(Br)ccc1OCC(=O)N1CCOCC1 | {
"ESOL (logS)": -6.053810200000001,
"LogP": 2.2491000000000003,
"Molecular Weight": 328.2060000000002,
"QED": 0.850954810213063
} | C14H18BrNO3 | ['[8*]CC', '[16*]c1ccc(Br)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[8*]CC', '[16*]c1ccc(Br)cc1[16*]', ['8', '16']]] |
O=c1nc(CCl)n(-c2cccc(C(F)(F)F)c2)c2ccccc12 | {
"ESOL (logS)": -5.832318200000001,
"LogP": 4.143300000000003,
"Molecular Weight": 338.71600000000007,
"QED": 0.658085533278934
} | C16H10ClF3N2O | ['[9*]n1c([14*])nc(=O)c2ccccc21', '[8*]CCl', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[8*]CCl', '[9*]n1c([14*])nc(=O)c2ccccc21', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1c([14*])nc(=O)c2ccccc21', '[16*]c1cccc([16*])c1', ['9', '16']]] |
O=S(=O)(NCc1nnc2ccccn12)c1cc(F)c(F)cc1F | {
"ESOL (logS)": -5.5500854,
"LogP": 1.6250999999999998,
"Molecular Weight": 342.3020000000001,
"QED": 0.7313132858625125
} | C13H9F3N4O2S | ['[12*]S(=O)(=O)c1cc(F)c(F)cc1F', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2ccccn12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)c(F)cc1F', ['5', '12']], ['[4*]C[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)CCl)n2C1 | {
"ESOL (logS)": -9.219623600000002,
"LogP": 6.479300000000004,
"Molecular Weight": 398.33300000000014,
"QED": 0.3642292653849195
} | C23H21Cl2NO | ['[14*]c1c([16*])c([16*])c2n1CC(C)(C)C2', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1', '[6*]C(=O)CCl'] | [['[6*]C(=O)CCl', '[14*]c1c([16*])c([16*])c2n1CC(C)(C)C2', ['6', '14']], ['[14*]c1c([16*])c([16*])c2n1CC(C)(C)C2', '[16*]c1ccccc1', ['16', '16']], ['[14*]c1c([16*])c([16*])c2n1CC(C)(C)C2', '[16*]c1ccc(Cl)cc1', ['16', '16']]] |
Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NCc3ccnn3C)n2)n1 | {
"ESOL (logS)": -5.8624524000000005,
"LogP": 2.20104,
"Molecular Weight": 344.80600000000004,
"QED": 0.7867036534066735
} | C16H17ClN6O | ['[9*]n1nc(C)cc1C', '[14*]c1ccc(Cl)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccnn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)c([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccnn1C', ['8', '14']], ['[9*]n1nc(C)cc1C', '[14*]c1ccc(Cl)c([14*])n1', ['9', '14']]] |
CCCc1c(CC)cc(C)c(Oc2c(I)c(C)c(CC(N)C(=O)O)c(C)c2I)c1C | {
"ESOL (logS)": -13.395389200000006,
"LogP": 6.391080000000007,
"Molecular Weight": 635.3240000000002,
"QED": 0.33021773066330246
} | C24H31I2NO3 | ['[8*]CCC', '[16*]c1cc(C)c([16*])c(C)c1[16*]', '[8*]CC', '[3*]O[3*]', '[16*]c1c(C)c(I)c([16*])c(I)c1C', '[8*]CC(N)C(=O)O'] | [['[3*]O[3*]', '[16*]c1cc(C)c([16*])c(C)c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1c(C)c(I)c([16*])c(I)c1C', ['3', '16']], ['[8*]CCC', '[16*]c1cc(C)c([16*])c(C)c1[16*]', ['8', '16']], ['[8*]CC', '[16*]c1cc(C)c([16*])c(C)c1[16*]', ['8', '16']], ['[8*]CC(N)C(=O)O', '[16*]c1c(C)c(I)c([16*])c(I)c1C', ['8', '16']]] |
COCCCN(C)C(=O)NC1CCCc2c1cnn2C | {
"ESOL (logS)": -5.8778084,
"LogP": 1.4753999999999996,
"Molecular Weight": 280.372,
"QED": 0.8310467165979356
} | C14H24N4O2 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]NC1CCCc2c1cnn2C'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCCc2c1cnn2C', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']]] |
CC1CCN(C(=O)C2CC3CCN(Cc4nccs4)CC3O2)CC1 | {
"ESOL (logS)": -5.39693,
"LogP": 2.3810000000000002,
"Molecular Weight": 349.5000000000001,
"QED": 0.8404860839341477
} | C18H27N3O2S | ['[5*]N1CCC(C)CC1', '[1*]C([6*])=O', '[5*]N1CCC2CC([13*])OC2C1', '[4*]C[8*]', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC2CC([13*])OC2C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC2CC([13*])OC2C1', ['6', '13']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
Cc1nc(-c2cc(=O)[nH]c(=O)[nH]2)n(-c2cccc3cccnc23)n1 | {
"ESOL (logS)": -3.5134719999999997,
"LogP": 1.1675199999999997,
"Molecular Weight": 320.312,
"QED": 0.5759444558489627
} | C16H12N6O2 | ['[9*]n1nc(C)nc1[14*]', '[14*]c1cc(=O)[nH]c(=O)[nH]1', '[16*]c1cccc2cccnc12'] | [['[9*]n1nc(C)nc1[14*]', '[16*]c1cccc2cccnc12', ['9', '16']], ['[9*]n1nc(C)nc1[14*]', '[14*]c1cc(=O)[nH]c(=O)[nH]1', ['14', '14']]] |
O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)SC1=S | {
"ESOL (logS)": -10.106002400000001,
"LogP": 4.967300000000003,
"Molecular Weight": 498.8070000000002,
"QED": 0.44813064879689096
} | C19H13BrClNO4S2 | ['[8*]CC(=O)O', '[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1cc(Br)ccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1cc(Br)ccc1[16*]', ['3', '16']], ['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1cc(Br)ccc1[16*]', ['7', '7']], ['[8*]CC(=O)O', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(=O)c1ccc(NC(=O)c2csc(S(N)(=O)=O)c2)cc1 | {
"ESOL (logS)": -5.514926600000001,
"LogP": 1.8504,
"Molecular Weight": 324.38300000000004,
"QED": 0.8369129120688675
} | C13H12N2O4S2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1csc(S(N)(=O)=O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1csc(S(N)(=O)=O)c1', ['6', '16']]] |
Cn1cc(-c2cnc(N)c(C(=O)Nc3ccncc3)c2)cn1 | {
"ESOL (logS)": -4.4350796,
"LogP": 1.7115999999999998,
"Molecular Weight": 294.31800000000004,
"QED": 0.7658587260108317
} | C15H14N6O | ['[16*]c1cnn(C)c1', '[16*]c1cnc(N)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc(N)c([16*])c1', ['6', '16']], ['[16*]c1cnn(C)c1', '[16*]c1cnc(N)c([16*])c1', ['16', '16']]] |
COCc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)oc2ccccc12 | {
"ESOL (logS)": -9.064605000000004,
"LogP": 4.0061000000000035,
"Molecular Weight": 428.51000000000033,
"QED": 0.6409071098771537
} | C22H24N2O5S | ['[3*]OC', '[4*]C[8*]', '[14*]c1oc2ccccc2c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1oc2ccccc2c1[16*]', ['8', '16']]] |
COc1ccc(C(=O)N(CC(N)=O)C(C)C)cc1Br | {
"ESOL (logS)": -6.4469708,
"LogP": 1.7935999999999996,
"Molecular Weight": 329.19399999999996,
"QED": 0.895125263144658
} | C13H17BrN2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[4*]CC(N)=O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Br)c1', ['6', '16']]] |
CC(C)(C)OC(=O)N1CCN(c2ccc(O)cc2)CC1 | {
"ESOL (logS)": -3.5188414000000003,
"LogP": 2.4493,
"Molecular Weight": 278.3520000000001,
"QED": 0.8570294222563754
} | C15H22N2O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(O)cc1', ['5', '16']]] |
O=C(Nc1ccc(-c2ccccc2)cc1)Nc1cccc(Cn2nc(Cl)c(N3CCCNCC3)cc2=O)c1 | {
"ESOL (logS)": -10.151163800000003,
"LogP": 5.055700000000003,
"Molecular Weight": 529.0440000000003,
"QED": 0.32540247560057195
} | C29H29ClN6O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1nc(Cl)c([16*])cc1=O', '[5*]N1CCCNCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1CCCNCC1', '[9*]n1nc(Cl)c([16*])cc1=O', ['5', '16']], ['[8*]C[8*]', '[9*]n1nc(Cl)c([16*])cc1=O', ['8', '9']], ['[8*]C[8*... |
COC(=O)c1cc(=O)[nH]c(=NC2CCCCC2)s1 | {
"ESOL (logS)": -3.505227599999999,
"LogP": 1.4563999999999995,
"Molecular Weight": 268.3379999999999,
"QED": 0.8252761731175747
} | C12H16N2O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc(=O)[nH]c(=NC2CCCCC2)s1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1cc(=O)[nH]c(=NC2CCCCC2)s1', ['6', '14']]] |
Cc1cc(C)cc(NC(=O)Cn2c(C)csc2=O)c1 | {
"ESOL (logS)": -5.001907,
"LogP": 2.4737600000000004,
"Molecular Weight": 276.361,
"QED": 0.9359729208250692
} | C14H16N2O2S | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c(C)csc1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)csc1=O', ['8', '9']]] |
COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1NC(=O)CNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 | {
"ESOL (logS)": -20.986959000000006,
"LogP": 7.8652000000000095,
"Molecular Weight": 925.4649999999997,
"QED": 0.054259879824361
} | C46H49ClN8O9S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1S(=O)(=O)C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])c1[16*]', '[16*]c1cc([16*])c(O)cc1O', '[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c... |
O=C(NC(c1ccc(F)cc1)c1cccs1)c1ccc(=O)[nH]c1 | {
"ESOL (logS)": -6.455668600000001,
"LogP": 3.094900000000001,
"Molecular Weight": 328.36800000000005,
"QED": 0.7729378424390632
} | C17H13FN2O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', '[14*]c1cccs1', '[16*]c1ccc(=O)[nH]c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']], ['[4*]C([8*])[8*]', '[14*]c1cccs1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1cc(C)n(CC(C)CNC(=O)c2cc(F)cc(F)c2)n1 | {
"ESOL (logS)": -6.973404,
"LogP": 2.844240000000001,
"Molecular Weight": 307.344,
"QED": 0.9230755702052599
} | C16H19F2N3O | ['[9*]n1nc(C)cc1C', '[4*]CC(C)C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)cc(F)c1', ['6', '16']], ['[4*]CC(C)C[8*]', '[9*]n1nc(C)cc1C', ['8', '9']]] |
CC(C(=O)N1CCCC1)N1CCN(C(=O)c2ccccc2C#N)CC1 | {
"ESOL (logS)": -4.742644800000001,
"LogP": 1.32698,
"Molecular Weight": 340.42700000000013,
"QED": 0.8323801677170445
} | C19H24N4O2 | ['[1*]C(=O)C([4*])C', '[5*]N1CCCC1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1C#N'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1C#N', ['6', '16']]] |
COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.344179400000001,
"LogP": 2.988900000000001,
"Molecular Weight": 331.802,
"QED": 0.8740794666770492
} | C12H10ClNO4S2 | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccsc1[14*]', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', ['6', '14']]] |
CCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O | {
"ESOL (logS)": -16.453700500000007,
"LogP": 0.13977000000000522,
"Molecular Weight": 546.7170000000003,
"QED": 0.0680546009510973
} | C27H46N8O4 | ['[1*]C(=O)[C@@H](N)CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCCC', '[5*]N[5*]', '[4*]CCC[C@H]([4*])C(N)=O', '[5*]NC(=N)N'] | [['[1*]C(=O)[C@@H](N)CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H]([4*])CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[C@H]([4*])C(N)=O', '[5*]N[5*]', ... |
C[C@H]1CN(C(=O)CCc2cscn2)[C@H](C)CN1C(=O)OC(C)(C)C | {
"ESOL (logS)": -5.768785600000001,
"LogP": 2.9320000000000013,
"Molecular Weight": 353.48800000000017,
"QED": 0.8380690466445416
} | C17H27N3O3S | ['[5*]N1C[C@H](C)N([5*])C[C@H]1C', '[1*]C(=O)CC[8*]', '[14*]c1cscn1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N1C[C@H](C)N([5*])C[C@H]1C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@H](C)N([5*])C[C@H]1C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)CC[8*]', '[14*]c1cscn1', ['8', '14']]] |
CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.Cl.Cl | {
"ESOL (logS)": -11.216388600000005,
"LogP": 5.357100000000006,
"Molecular Weight": 518.9380000000003,
"QED": 0.4594948736457653
} | C23H30Cl3N3O2S | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCC[4*]', '[5*]N1c2ccccc2Sc2ccc(Cl)cc21', 'Cl', 'Cl'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1c2ccccc2Sc2ccc(Cl)cc21', ['4', '5']]] |
COc1ccc(CCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1OC | {
"ESOL (logS)": -10.312310000000004,
"LogP": 5.120700000000005,
"Molecular Weight": 386.4950000000001,
"QED": 0.6127492413715201
} | C25H26N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]CCC1=N[C@H]([13*])[C@H]([13*])N1', '[16*]c1ccccc1', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CCC1=N[C@H]([13*])[C@H]([13*])N1', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[8*]CCC1=N[C@H]([13*])[C@H]([13*])N1', '[16*]c1ccccc1', ['13', '16']], ['[8*]CCC1=N[C@H]([13*])[C@H]([13*])N1', '[16*]c... |
c1cnc(N2CCN(c3ncnc4sccc34)CC2)nc1 | {
"ESOL (logS)": -3.8469019999999996,
"LogP": 1.8078999999999996,
"Molecular Weight": 298.37500000000006,
"QED": 0.7189480950366434
} | C14H14N6S | ['[14*]c1ncccn1', '[5*]N1CCN([5*])CC1', '[14*]c1ncnc2sccc12'] | [['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc2sccc12', ['5', '14']]] |
COc1cc(N)c(C(=O)NC2CCCCC2)cc1OC | {
"ESOL (logS)": -5.6093374,
"LogP": 2.3485000000000005,
"Molecular Weight": 278.352,
"QED": 0.8291086893850035
} | C15H22N2O3 | ['[3*]OC', '[16*]c1cc([16*])c(N)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(N)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(N)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(N)cc1[16*]', ['6', '16']]] |
O=C(c1cccc(-c2ccccc2-c2ccccc2)n1)N1CCCC2CCCCC21 | {
"ESOL (logS)": -8.299062800000005,
"LogP": 6.210400000000006,
"Molecular Weight": 396.53400000000033,
"QED": 0.5271568582008227
} | C27H28N2O | ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1', '[5*]N1CCCC2CCCCC21'] | [['[1*]C([6*])=O', '[5*]N1CCCC2CCCCC21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[14*]c1cccc([14*])n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
Cc1nn(C)c(C)c1OCC(=O)NC1(C)Cc2ccccc2C1 | {
"ESOL (logS)": -5.7294334,
"LogP": 2.0894399999999997,
"Molecular Weight": 313.401,
"QED": 0.9401520124329177
} | C18H23N3O2 | ['[16*]c1c(C)nn(C)c1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1(C)Cc2ccccc2C1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)nn(C)c1C', ['3', '16']], ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', ['4', '5']]] |
CC1CC(C(N)=O)c2ccccc2N1C(=O)Cc1noc2ccccc12 | {
"ESOL (logS)": -5.6379160000000015,
"LogP": 2.7646000000000015,
"Molecular Weight": 349.3900000000001,
"QED": 0.7871857259352013
} | C20H19N3O3 | ['[5*]N1c2ccccc2C(C(N)=O)CC1C', '[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12'] | [['[1*]C(=O)C[8*]', '[5*]N1c2ccccc2C(C(N)=O)CC1C', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1noc2ccccc12', ['8', '14']]] |
CC[C@@]1(C)C(=O)N(C(=O)N[C@@H](C)c2ccccc2)[C@H]1Oc1ccc(C(=O)O)cc1 | {
"ESOL (logS)": -8.747916600000003,
"LogP": 3.8190000000000026,
"Molecular Weight": 396.44300000000015,
"QED": 0.7239062975871482
} | C22H24N2O5 | ['[8*]CC', '[10*]N1C(=O)[C@@]([15*])(C)[C@@H]1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccccc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[10*]N1C(=O)[C@@]([15*])(C)[C@@H]1[13*]', ['1', '10']], ['[3*]O[3*]', '[10*]N1C(=O)[C@@]([15*])(C)[C@@H]1[13*]', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[16*]c1ccc([16... |
CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@@H](O)C[C@@H]2[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1 | {
"ESOL (logS)": -10.069587400000007,
"LogP": 7.442000000000009,
"Molecular Weight": 620.8270000000001,
"QED": 0.33802446564167477
} | C38H52O7 | ['[15*][C@H]1CC[C@]2(C)[C@H]3C[C@H](O)[C@]45OC(=O)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@H]2C1(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@H]3C[C@H](O)[C@]45OC(=O)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@H]2C1(C)C', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[6*]C(=O)O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CCOC(=O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CCCCCCCCC(=O)Nc4cc5ccccc5oc4=O)CC3)c(F)cc2c1=O | {
"ESOL (logS)": -17.683063200000007,
"LogP": 6.166700000000006,
"Molecular Weight": 686.7810000000003,
"QED": 0.09476999744563616
} | C38H43FN4O7 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[15*]C1CC1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCCCCCCCC([1*])=O', '[5*]N[5*]', '[16*]c1cc2ccccc2oc1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCCC([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)CCCCCCCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc2ccccc2oc1=... |
CCOc1ccc(F)c(C(=O)N(C)c2cccnc2OC)c1F | {
"ESOL (logS)": -7.1918592000000015,
"LogP": 3.043700000000001,
"Molecular Weight": 322.3110000000001,
"QED": 0.8488736554567056
} | C16H16F2N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', '[1*]C([6*])=O', '[5*]N([5*])C', '[14*]c1ncccc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', ['3', '16']], ['[5*]N([5*])C', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1F', ['6', '16']]] |
C=CCn1c(C)cc(C(=O)Cn2cnc3ccccc3c2=O)c1C | {
"ESOL (logS)": -7.019312200000002,
"LogP": 2.8837400000000013,
"Molecular Weight": 321.3800000000001,
"QED": 0.5361747038309674
} | C19H19N3O2 | ['[8*]CC=C', '[9*]n1c(C)cc([16*])c1C', '[6*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O'] | [['[6*]C(=O)C[8*]', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]CC=C', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[6*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
N#Cc1ccnc(-c2ccccc2OC(F)(F)F)c1 | {
"ESOL (logS)": -4.976971600000001,
"LogP": 3.518880000000001,
"Molecular Weight": 264.20599999999996,
"QED": 0.8332197633802753
} | C13H7F3N2O | ['[14*]c1cc(C#N)ccn1', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[14*]c1cc(C#N)ccn1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Cc1cnc2n(c1=O)C[C@H](C(=O)N1CCN(C)CC1)CS2 | {
"ESOL (logS)": -2.126124,
"LogP": 0.047619999999999996,
"Molecular Weight": 308.40700000000004,
"QED": 0.6861534442638264
} | C14H20N4O2S | ['[15*][C@@H]1CSc2ncc(C)c(=O)n2C1', '[1*]C([6*])=O', '[5*]N1CCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1CSc2ncc(C)c(=O)n2C1', ['6', '15']]] |
O=C(NCc1ccccc1OC(F)(F)F)c1ccccc1 | {
"ESOL (logS)": -6.647188,
"LogP": 3.515200000000002,
"Molecular Weight": 295.25999999999993,
"QED": 0.9369805844327499
} | C15H12F3NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
C[C@@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ncc(C(F)(F)F)cc1F | {
"ESOL (logS)": -7.620024800000001,
"LogP": 3.475200000000002,
"Molecular Weight": 477.5240000000001,
"QED": 0.6214446811557365
} | C21H27F4N3O3S | ['[5*]N1CCN([5*])[C@H](C)C1', '[8*]CS([12*])(=O)=O', '[15*][C@]12CC[C@H](CC1=O)C2(C)C', '[14*]c1ncc([16*])cc1F', '[8*]C(F)(F)F'] | [['[5*]N1CCN([5*])[C@H](C)C1', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N1CCN([5*])[C@H](C)C1', '[14*]c1ncc([16*])cc1F', ['5', '14']], ['[8*]CS([12*])(=O)=O', '[15*][C@]12CC[C@H](CC1=O)C2(C)C', ['8', '15']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])cc1F', ['8', '16']]] |
O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1cccc(F)c1 | {
"ESOL (logS)": -5.886352800000001,
"LogP": 3.314000000000002,
"Molecular Weight": 312.34399999999994,
"QED": 0.9449917902148982
} | C18H17FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCC1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CC1(C)C(NC(=O)Cc2cccc(OCC#N)c2)C2CCOC21 | {
"ESOL (logS)": -6.457730400000001,
"LogP": 2.06118,
"Molecular Weight": 314.3850000000001,
"QED": 0.9028253954446753
} | C18H22N2O3 | ['[15*]C1C2CCOC2C1(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC#N'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1C2CCOC2C1(C)C', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(=O)c1cc(C(=O)N(C)C2CCCCCC2)n(C)c1 | {
"ESOL (logS)": -5.479731000000001,
"LogP": 3.0225000000000017,
"Molecular Weight": 276.37999999999994,
"QED": 0.6288248456319439
} | C16H24N2O2 | ['[6*]C(C)=O', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[15*]C1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])cn1C', ['6', '16']]] |
Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCCCC1 | {
"ESOL (logS)": -5.684084800000001,
"LogP": 2.0626999999999995,
"Molecular Weight": 319.4490000000002,
"QED": 0.9227953301554362
} | C18H29N3O2 | ['[14*]c1cc(=O)c(O)c([14*])n1C', '[4*]C[8*]', '[5*]N1CCCCC1', '[4*]C[8*]', '[5*]N1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)c(O)c([14*])n1C', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)c(O)c([14*])n1C', ['8', '14']]] |
CN(C)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)Cc1csc(-c2ccc(CNCc3ccccc3)cc2)n1 | {
"ESOL (logS)": -15.109238800000007,
"LogP": 6.497100000000007,
"Molecular Weight": 553.5590000000003,
"QED": 0.23055340454583362
} | C29H30Cl2N4OS | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ... |
CCc1nn(CC(=O)N2CCCCCC2)c(=O)c2cc3occc3n12 | {
"ESOL (logS)": -5.1774097999999995,
"LogP": 2.2072000000000003,
"Molecular Weight": 342.399,
"QED": 0.731415842497548
} | C18H22N4O3 | ['[8*]CC', '[9*]n1nc([14*])n2c(cc3occc32)c1=O', '[1*]C(=O)C[8*]', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])n2c(cc3occc32)c1=O', ['8', '9']], ['[8*]CC', '[9*]n1nc([14*])n2c(cc3occc32)c1=O', ['8', '14']]] |
CCN(CCC#N)CCN1CCCc2ccccc21 | {
"ESOL (logS)": -7.3628736,
"LogP": 2.674780000000001,
"Molecular Weight": 257.381,
"QED": 0.7846373256225492
} | C16H23N3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]CC[4*]', '[5*]N1CCCc2ccccc21'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCc2ccccc21', ['4', '5']]] |
Cc1cc(C)c2c(CC(=O)Nc3nc(C)cs3)coc2c1 | {
"ESOL (logS)": -6.109703400000001,
"LogP": 3.9957600000000024,
"Molecular Weight": 300.38300000000004,
"QED": 0.7952281088087712
} | C16H16N2O2S | ['[16*]c1coc2cc(C)cc(C)c12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nc(C)cs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1coc2cc(C)cc(C)c12', ['8', '16']]] |
CS(=O)(=O)c1ccccc1NC(=O)c1cnc(-c2ccco2)s1 | {
"ESOL (logS)": -6.425218000000002,
"LogP": 3.0589000000000013,
"Molecular Weight": 348.4050000000001,
"QED": 0.7825301319944591
} | C15H12N2O4S2 | ['[16*]c1ccccc1S(C)(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1S(C)(=O)=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[14*]c1cnc([14*])s1', '[14*]c1ccco1', ['14', '14']]] |
CCCS(=O)(=O)N1CCN(c2ncc(C(N)=O)cc2Cl)CC1 | {
"ESOL (logS)": -5.732699000000002,
"LogP": 0.6957000000000005,
"Molecular Weight": 346.84000000000015,
"QED": 0.8459095671728301
} | C13H19ClN4O3S | ['[12*]S(=O)(=O)CCC', '[5*]N1CCN([5*])CC1', '[14*]c1ncc([16*])cc1Cl', '[6*]C(N)=O'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncc([16*])cc1Cl', ['5', '14']], ['[6*]C(N)=O', '[14*]c1ncc([16*])cc1Cl', ['6', '16']]] |
O=S(=O)(NCc1ccccc1F)c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -6.761987200000002,
"LogP": 3.323000000000002,
"Molecular Weight": 333.306,
"QED": 0.8726661969394077
} | C14H11F4NO2S | ['[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']], ['[8*]C(F)(F)F', '[12*]S(=O)(=O)c1cccc([16*])c1', ['8', '16']]] |
CC(=O)Nc1ccc(SC2CCCCC2=O)cc1 | {
"ESOL (logS)": -5.475588400000001,
"LogP": 3.248800000000002,
"Molecular Weight": 263.3619999999999,
"QED": 0.910200938266104
} | C14H17NO2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[15*]C1CCCCC1=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[15*]C1CCCCC1=O', ['11', '15']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CCCOC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -3.6235078000000005,
"LogP": -0.6130999999999993,
"Molecular Weight": 280.284,
"QED": 0.6968958109179979
} | C12H16N4O4 | ['[4*]CCC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', ['8', '9']]] |
Cc1ccc(F)cc1C(=O)Nc1cccc(OC[C@@H]2CCCO2)c1 | {
"ESOL (logS)": -7.8029588000000025,
"LogP": 3.9442200000000023,
"Molecular Weight": 329.37100000000015,
"QED": 0.9035437040793726
} | C19H20FNO3 | ['[16*]c1cc(F)ccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1C', ['6', '16']], ['[4*]C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']]] |
CC(C)(C)C1CCc2c(sc3nc(-c4cc5cc(Br)ccc5oc4=O)[nH]c(=O)c23)C1 | {
"ESOL (logS)": -6.766543600000004,
"LogP": 5.671500000000004,
"Molecular Weight": 485.4030000000002,
"QED": 0.35265683256401953
} | C23H21BrN2O3S | ['[8*]C(C)(C)C', '[14*]c1nc2sc3c(c2c(=O)[nH]1)CCC([15*])C3', '[16*]c1cc2cc(Br)ccc2oc1=O'] | [['[8*]C(C)(C)C', '[14*]c1nc2sc3c(c2c(=O)[nH]1)CCC([15*])C3', ['8', '15']], ['[14*]c1nc2sc3c(c2c(=O)[nH]1)CCC([15*])C3', '[16*]c1cc2cc(Br)ccc2oc1=O', ['14', '16']]] |
N#Cc1nncn1CC(=O)Nc1ccc2ccccc2c1 | {
"ESOL (logS)": -4.6064378,
"LogP": 1.94168,
"Molecular Weight": 277.28700000000003,
"QED": 0.7925927695590282
} | C15H11N5O | ['[9*]n1cnnc1C#N', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2ccccc2c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnnc1C#N', ['8', '9']]] |
Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCN(C(=O)C4CC4)CC3)cn2)c1=O | {
"ESOL (logS)": -12.319962000000002,
"LogP": 5.062400000000005,
"Molecular Weight": 660.75,
"QED": 0.23935561288745913
} | C38H37FN6O4 | ['[16*]c1cc([16*])c(=O)n(C)c1', '[16*]c1cccc([16*])c1[16*]', '[9*]n1ccc2cc([16*])cc(F)c2c1=O', '[15*]C1CC1', '[8*]CO', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])c(=O)n(C)c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]CO', '[16*]c1cccc([16*])c1[16*]', ['8', '1... |
CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)N(CC)CC#N)CC1=O | {
"ESOL (logS)": -7.954854000000001,
"LogP": 2.9250800000000012,
"Molecular Weight": 327.4280000000001,
"QED": 0.7546637598089794
} | C19H25N3O2 | ['[8*][C@H](C)CC', '[16*]c1ccccc1[16*]', '[10*]N1C[C@@H]([15*])CC1=O', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC#N'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C[C@@H]([15*])CC1=O', ['6', '15']], ['[8*][C@H](C)CC', '[16*]c1ccccc1[16*]', ['8', '16']], ['[10*]N1C[C@@H]([15*])CC1=O', '[16*]c1ccccc1[16*]', ['10', '16'... |
CNC(=O)NC1C(NC(=O)NC)N(C)C(=O)N1C | {
"ESOL (logS)": -1.510442400000001,
"LogP": -1.5061999999999982,
"Molecular Weight": 258.282,
"QED": 0.4837684294240873
} | C9H18N6O3 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[13*]C1C([13*])N(C)C(=O)N1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[5*]N[5*]', '[13*]C1C([13*])N(C)C(=O)N1C', ['5', '13']], ['[5*]N[5*]', '[13*]C1C([13*])N(C)C(=O)N1C', ['5', '13']]] |
CC(=O)c1ccc2cccc3c2c1NC(C)=N3 | {
"ESOL (logS)": -3.922644600000001,
"LogP": 3.517800000000002,
"Molecular Weight": 224.26299999999998,
"QED": 0.7528265399348213
} | C14H12N2O | ['[6*]C(C)=O', '[16*]c1ccc2cccc3c2c1NC(C)=N3'] | [['[6*]C(C)=O', '[16*]c1ccc2cccc3c2c1NC(C)=N3', ['6', '16']]] |
Nc1cccc2c1C(=O)c1ccccc1C2=O | {
"ESOL (logS)": -2.2478782,
"LogP": 2.0442,
"Molecular Weight": 223.231,
"QED": 0.5931316338727307
} | C14H9NO2 | ['Nc1cccc2c1C(=O)c1ccccc1C2=O'] | [] |
CC(=O)Oc1c(-c2ccc(F)cc2)c(C(C)C)c(O)c(C(C)C)c1C(C)C | {
"ESOL (logS)": -9.676470000000004,
"LogP": 6.493800000000006,
"Molecular Weight": 372.48000000000013,
"QED": 0.4815818538772333
} | C23H29FO3 | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1c([16*])c([16*])c(O)c([16*])c1[16*]', '[16*]c1ccc(F)cc1', '[8*]C(C)C', '[8*]C(C)C', '[8*]C(C)C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1c([16*])c([16*])c(O)c([16*])c1[16*]', ['3', '16']], ['[8*]C(C)C', '[16*]c1c([16*])c([16*])c(O)c([16*])c1[16*]', ['8', '16']], ['[8*]C(C)C', '[16*]c1c([16*])c([16*])c(O)c([16*])c1[16*]', ['8', '16']], ['[8*]C(C)C', '[16*]c1c([16*])c([16*])c(O)c([16*])c1[16*... |
COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(-c4ccccc4)c[nH]c3c2=O)CC1 | {
"ESOL (logS)": -8.099133600000002,
"LogP": 2.5157000000000007,
"Molecular Weight": 445.5230000000002,
"QED": 0.47638094195770014
} | C25H27N5O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[9*]n1c(=O)[nH]c2c([16*])c[nH]c2c1=O', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]CC[8*]', '[9*]n1c(=O)[nH]c2c([16*])c[nH]c2c1=O', ['8', '9']], ['[9*]n1c(=O)[nH]c2c([16*])c[nH]c2c1=O', '[16*]c1ccccc1', ['16', '16']]] |
CCn1cc(CCNC(=O)C2CCCCC2)c2cccnc21 | {
"ESOL (logS)": -7.208367600000001,
"LogP": 3.295200000000002,
"Molecular Weight": 299.41799999999995,
"QED": 0.9205668119017338
} | C18H25N3O | ['[8*]CC', '[9*]n1cc([16*])c2cccnc21', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[8*]CC', '[9*]n1cc([16*])c2cccnc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1cc([16*])c2cccnc21', ['8', '16']]] |
CN1CC(Cc2c(F)cccc2F)CC(NC(=O)c2ccc3[nH]nc(-c4ccc5nsnc5c4)c3c2)C1 | {
"ESOL (logS)": -9.254804600000003,
"LogP": 4.805600000000004,
"Molecular Weight": 518.5930000000002,
"QED": 0.3489553586168687
} | C27H24F2N6OS | ['[15*]C1CC([15*])CN(C)C1', '[8*]C[8*]', '[16*]c1c(F)cccc1F', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccc([16*])cc12', '[16*]c1ccc2nsnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC([15*])CN(C)C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccc([16*])cc12', ['6', '16']], ['[8*]C[8*]', '[15*]C1CC([15*])CN(C)C1', ['8', '15']], ['[8*]C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']], ['[14*]c1n[nH]c2ccc([16*])cc12', '[16*]c1ccc2nsnc2c1... |
Cc1ccc(S(=O)(=O)NC(C)COCC(F)(F)F)cc1 | {
"ESOL (logS)": -7.3578686,
"LogP": 2.2407200000000005,
"Molecular Weight": 311.325,
"QED": 0.8764104116858858
} | C12H16F3NO3S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[4*]CC([4*])C', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']]] |
C#CCN(CC1CC1)c1nc(-c2ccncc2)nc2c1CCC2 | {
"ESOL (logS)": -6.975708400000002,
"LogP": 2.876900000000002,
"Molecular Weight": 304.39700000000016,
"QED": 0.7966300859880686
} | C19H20N4 | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1CC1', '[14*]c1nc([14*])c2c(n1)CCC2', '[16*]c1ccncc1'] | [['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc([14*])c2c(n1)CCC2', ['5', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[14*]c1nc([14*])c2c(n1)CCC2', '[16*]c1ccncc1', ['14', '16']]] |
Cc1ccc(-c2nc(C(=O)NCc3ccccc3)cs2)n1C | {
"ESOL (logS)": -6.534564600000002,
"LogP": 3.3870200000000024,
"Molecular Weight": 311.4100000000001,
"QED": 0.802621516197403
} | C17H17N3OS | ['[14*]c1ccc(C)n1C', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1ccc(C)n1C', '[14*]c1csc([14*])n1', ['14', '14']]] |
O=C(COCc1ccccc1Cl)Nc1ccc(N2CCCC2)cn1 | {
"ESOL (logS)": -8.293161000000001,
"LogP": 3.4905000000000017,
"Molecular Weight": 345.83000000000015,
"QED": 0.8703321293656586
} | C18H20ClN3O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N1CCCC1', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CCC(C(=O)NCCCN(CC)CC)n1ncn2c(cc3occc32)c1=O | {
"ESOL (logS)": -9.573515400000002,
"LogP": 2.0413999999999994,
"Molecular Weight": 373.4570000000001,
"QED": 0.5803739456699651
} | C19H27N5O3 | ['[1*]C(=O)C([8*])CC', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC', '[9*]n1ncn2c(cc3occc32)c1=O'] | [['[1*]C(=O)C([8*])CC', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([8*])CC', '[9*]n1ncn2c(cc3occc32)c1=O', ['8', '9']]] |
Cc1cc(C(=O)N2CCCC2CC(=O)c2ccccc2)on1 | {
"ESOL (logS)": -6.187911000000001,
"LogP": 2.860620000000001,
"Molecular Weight": 298.34200000000004,
"QED": 0.814196856917806
} | C17H18N2O3 | ['[14*]c1cc(C)no1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[6*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']], ['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']]] |
C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN1CC=CCC1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O | {
"ESOL (logS)": -31.42878840000002,
"LogP": -9.616059999999964,
"Molecular Weight": 1299.5009999999995,
"QED": 0.011656246828392315
} | C54H98N20O17 | ['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N1CC=CCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*... | [['[1*]C(=O)[C@H](C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](... |
Cc1ccc(OC2(C(=O)O)CCN(C(=O)c3ccsc3)CC2)cn1 | {
"ESOL (logS)": -6.183379200000001,
"LogP": 2.589920000000001,
"Molecular Weight": 346.4080000000001,
"QED": 0.9203351995824319
} | C17H18N2O4S | ['[16*]c1ccc(C)nc1', '[3*]O[3*]', '[5*]N1CCC([15*])([15*])CC1', '[6*]C(=O)O', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])([15*])CC1', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)nc1', ['3', '16']], ['[6*]C(=O)O', '[5*]N1CCC([15*])([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
CS(=O)(=O)N1CCC(C(=O)NC2C3CC4CC(C3)CC2C4)CC1 | {
"ESOL (logS)": -4.914338800000001,
"LogP": 1.5988999999999998,
"Molecular Weight": 340.48900000000026,
"QED": 0.8484824739271377
} | C17H28N2O3S | ['[12*]S(C)(=O)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1C2CC3CC(C2)CC1C3'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[15*]C1C2CC3CC(C2)CC1C3', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
C#CCN1C(=O)C(Cc2ccc(CC)cc2)Oc2cc(N)ccc21 | {
"ESOL (logS)": -6.2871234000000005,
"LogP": 2.8011,
"Molecular Weight": 320.39200000000005,
"QED": 0.6960243262113771
} | C20H20N2O2 | ['[13*]C1Oc2cc(N)ccc2N(CC#C)C1=O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]CC'] | [['[8*]C[8*]', '[13*]C1Oc2cc(N)ccc2N(CC#C)C1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1c(Br)c2ccccc2n1CC(=O)NC(CO)CO | {
"ESOL (logS)": -5.9378916,
"LogP": 1.18162,
"Molecular Weight": 341.2050000000001,
"QED": 0.76466759984139
} | C14H17BrN2O3 | ['[9*]n1c(C)c(Br)c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(CO)CO'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(CO)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c(Br)c2ccccc21', ['8', '9']]] |
O=C(CCc1ccc2ccccc2c1)NO | {
"ESOL (logS)": -4.565576399999999,
"LogP": 2.2778,
"Molecular Weight": 215.252,
"QED": 0.6092306798737136
} | C13H13NO2 | ['[8*]CCC(=O)NO', '[16*]c1ccc2ccccc2c1'] | [['[8*]CCC(=O)NO', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
O=C([O-])Cn1cc(S(=O)(=O)NC2COC2)cn1 | {
"ESOL (logS)": -2.9309192000000017,
"LogP": -2.689899999999998,
"Molecular Weight": 260.251,
"QED": 0.6164302403701513
} | C8H10N3O5S- | ['[8*]CC(=O)[O-]', '[9*]n1cc(S([12*])(=O)=O)cn1', '[5*]N[5*]', '[15*]C1COC1'] | [['[5*]N[5*]', '[9*]n1cc(S([12*])(=O)=O)cn1', ['5', '12']], ['[5*]N[5*]', '[15*]C1COC1', ['5', '15']], ['[8*]CC(=O)[O-]', '[9*]n1cc(S([12*])(=O)=O)cn1', ['8', '9']]] |
CCNC(=O)N1CCN(C(=O)c2ccc3cc[nH]c3c2)CC1 | {
"ESOL (logS)": -3.9610204,
"LogP": 1.6551999999999998,
"Molecular Weight": 300.36200000000014,
"QED": 0.885334670944472
} | C16H20N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1', ['6', '16']]] |
Oc1cc(F)c2c(c1)C(C1CCOCC1)NCC2 | {
"ESOL (logS)": -3.1592271999999992,
"LogP": 2.1446999999999994,
"Molecular Weight": 251.30099999999993,
"QED": 0.8032355341101974
} | C14H18FNO2 | ['Oc1cc(F)c2c(c1)C(C1CCOCC1)NCC2'] | [] |
CC(=O)Nc1nc(CN2CCOC(Cn3cc(C)cn3)C2)cs1 | {
"ESOL (logS)": -6.0413592,
"LogP": 1.5074199999999989,
"Molecular Weight": 335.43300000000005,
"QED": 0.8965559607046676
} | C15H21N5O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[8*]C[8*]', '[9*]n1cc(C)cn1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CCOC(=O)c1sc(SC)c(C(C)O)c1C | {
"ESOL (logS)": -5.913660600000001,
"LogP": 3.008420000000002,
"Molecular Weight": 260.38,
"QED": 0.66751227062751
} | C11H16O3S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc([14*])c(C)c1[16*]', '[11*]SC', '[8*]C(C)O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1sc([14*])c(C)c1[16*]', ['6', '14']], ['[8*]C(C)O', '[14*]c1sc([14*])c(C)c1[16*]', ['8', '16']], ['[11*]SC', '[14*]c1sc([14*])c(C)c1[16*]', ['11', '14']]] |
Cc1cccc(-n2ccnc2SCC(C#N)CCC#N)c1 | {
"ESOL (logS)": -8.1289932,
"LogP": 3.7163800000000027,
"Molecular Weight": 296.399,
"QED": 0.7620171401735266
} | C16H16N4S | ['[16*]c1cccc(C)c1', '[9*]n1ccnc1[14*]', '[11*]S[11*]', '[4*]CC(C#N)CCC#N'] | [['[4*]CC(C#N)CCC#N', '[11*]S[11*]', ['4', '11']], ['[9*]n1ccnc1[14*]', '[16*]c1cccc(C)c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
CCOC(=O)C1=C(CN2CCOC[C@H]2CO)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br | {
"ESOL (logS)": -9.305490400000002,
"LogP": 2.6461000000000015,
"Molecular Weight": 539.4270000000001,
"QED": 0.5227924378379811
} | C22H24BrFN4O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C[4*])NC(c2nccs2)=N[C@H]1[13*]', '[5*]N1CCOC[C@H]1[13*]', '[8*]CO', '[16*]c1ccc(F)cc1Br'] | [['[1*]C(=O)C1=C(C[4*])NC(c2nccs2)=N[C@H]1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C1=C(C[4*])NC(c2nccs2)=N[C@H]1[13*]', '[5*]N1CCOC[C@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*]N1CCOC[C@H]1[13*]', ['8', '13']], ['[1*]C(=O)C1=C(C[4*])NC(c2nccs2)=N[C@H]1[13*]', '[16*]c1ccc(F)cc1Br',... |
O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F)NCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -10.839727000000003,
"LogP": 3.0177000000000005,
"Molecular Weight": 478.48000000000025,
"QED": 0.4893895637786779
} | C25H23FN4O5 | ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[14*]c1ccccn1', '[16*]c1ccccc1F', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1cc... |
CN1C2CCC1[C@@H](CCC(=O)c1ccccc1)[C@@H](c1ccccc1)C2 | {
"ESOL (logS)": -8.572625000000004,
"LogP": 4.916000000000005,
"Molecular Weight": 333.4750000000001,
"QED": 0.7242154174324426
} | C23H27NO | ['[15*][C@@H]1C2CCC(C[C@@H]1[15*])N2C', '[6*]C(=O)CC[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[6*]C(=O)CC[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)CC[8*]', '[15*][C@@H]1C2CCC(C[C@@H]1[15*])N2C', ['8', '15']], ['[15*][C@@H]1C2CCC(C[C@@H]1[15*])N2C', '[16*]c1ccccc1', ['15', '16']]] |
CCCCCC1=C2CNC(C)(C(=O)OC)C=C2C(C)C1=O | {
"ESOL (logS)": -6.618966200000001,
"LogP": 2.543400000000001,
"Molecular Weight": 291.391,
"QED": 0.6245348944856469
} | C17H25NO3 | ['[13*]C1(C)C=C2C(=C(CCCCC)C(=O)C2C)CN1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[13*]C1(C)C=C2C(=C(CCCCC)C(=O)C2C)CN1', ['6', '13']]] |
CC(NC(=O)NC1CCCOC1)c1ccc(-c2cccnc2)cc1 | {
"ESOL (logS)": -6.558868400000001,
"LogP": 3.2878000000000016,
"Molecular Weight": 325.412,
"QED": 0.9065099560503257
} | C19H23N3O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCOC1', '[16*]c1ccc([16*])cc1', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCOC1', ['5', '15']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccnc1', ['16', '16']]] |
COc1ccc(Nc2ncnc(NCc3ccc(F)cc3)c2N)cc1 | {
"ESOL (logS)": -8.034304800000001,
"LogP": 3.5622000000000007,
"Molecular Weight": 339.3740000000001,
"QED": 0.6366036287401424
} | C18H18FN5O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[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([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCc1cc(C)c(C(=O)N2CCOCC2CC(=O)c2ccco2)o1 | {
"ESOL (logS)": -7.064656200000001,
"LogP": 2.857420000000001,
"Molecular Weight": 331.368,
"QED": 0.78780272966432
} | C18H21NO5 | ['[8*]CC', '[14*]c1cc(C)c([14*])o1', '[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', '[6*]C(=O)C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)c([14*])o1', ['6', '14']], ['[6*]C(=O)C[8*]', '[14*]c1ccco1', ['6', '14']], ['[6*]C(=O)C[8*]', '[5*]N1CCOCC1[13*]', ['8', '13']], ['[8*]CC', '[14*]c1cc(C)c([14*])o1', ['8', '14']]] |
CC(=O)N(C)CC(=O)OCc1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -6.996907800000001,
"LogP": 2.8751000000000015,
"Molecular Weight": 297.354,
"QED": 0.7972563546924043
} | C18H19NO3 | ['[1*]C(C)=O', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
O=C(NCCCn1cncn1)c1cccc(Cl)c1 | {
"ESOL (logS)": -5.9547472,
"LogP": 1.7515999999999992,
"Molecular Weight": 264.716,
"QED": 0.8372988954770476
} | C12H13ClN4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cncn1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[4*]CCC[8*]', '[9*]n1cncn1', ['8', '9']]] |
[H]N=c1n(C)c2ccccc2n1CC(=O)OCCCC | {
"ESOL (logS)": -5.8998341,
"LogP": 1.80257,
"Molecular Weight": 261.32499999999993,
"QED": 0.6587651190252911
} | C14H19N3O2 | ['[9*]n1c(=N)n(C)c2ccccc21', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]CCCC'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1c(=N)n(C)c2ccccc21', ['8', '9']]] |
O=C(NCc1cccnc1)c1cc2c(Cl)ccc3c2n1CCO3 | {
"ESOL (logS)": -5.659803200000002,
"LogP": 3.012100000000001,
"Molecular Weight": 327.77100000000013,
"QED": 0.8042168698565821
} | C17H14ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[14*]c1cc2c(Cl)ccc3c2n1CCO3'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(Cl)ccc3c2n1CCO3', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COC(=O)CSc1nc(-c2ccccc2)nc2ccccc12 | {
"ESOL (logS)": -6.638340600000002,
"LogP": 3.5619000000000023,
"Molecular Weight": 310.37800000000004,
"QED": 0.4188095491491318
} | C17H14N2O2S | ['[3*]OC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc([14*])c2ccccc2n1', ['11', '14']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(CC(c1ccccc1)n1cccc1)Nc1ccccn1 | {
"ESOL (logS)": -7.288213800000001,
"LogP": 3.5013000000000014,
"Molecular Weight": 291.35400000000004,
"QED": 0.7817467791654389
} | C18H17N3O | ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', '[9*]n1cccc1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C(=O)CC([8*])[8*]', '[9*]n1cccc1', ['8', '9']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
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