smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCCCCCCCCCCCCCC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 | {
"ESOL (logS)": -19.00618220000001,
"LogP": 7.57830000000001,
"Molecular Weight": 528.6860000000003,
"QED": 0.10077026482662801
} | C31H44O7 | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', '[13*][C@H]1Oc2cc(O)cc(O)c2C[C@H]1[15*]', '[16*]c1ccc(O)c(O)c1'] | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@H]1Oc2cc(O)cc(O)c2C[C@H]1[15*]', ['3', '15']], ['[13*][C@H]1Oc2cc(O)cc(O)c2C[C@H]1[15*]', '[16*]c1ccc(O)c(O)c1', ['13', '16']]] |
O=C(c1ccc2nc3ccc(Cl)cc3c(=O)n2c1)N1CCCCC1 | {
"ESOL (logS)": -4.405283600000002,
"LogP": 3.127200000000002,
"Molecular Weight": 341.79800000000023,
"QED": 0.6389165766852936
} | C18H16ClN3O2 | ['[1*]C([6*])=O', '[16*]c1ccc2nc3ccc(Cl)cc3c(=O)n2c1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2nc3ccc(Cl)cc3c(=O)n2c1', ['6', '16']]] |
N#Cc1cccc(CNS(=O)(=O)Cc2ccccc2Cl)c1 | {
"ESOL (logS)": -7.0486726000000015,
"LogP": 2.8312800000000014,
"Molecular Weight": 320.80100000000004,
"QED": 0.9205470680903475
} | C15H13ClN2O2S | ['[16*]c1cccc(C#N)c1', '[4*]C[8*]', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1Cl', ['8', '16']]] |
CCc1ccc(CNC(=O)CCCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 | {
"ESOL (logS)": -11.555793600000003,
"LogP": 4.084800000000003,
"Molecular Weight": 453.60800000000023,
"QED": 0.530572445489603
} | C25H31N3O3S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[9*]n1ccc2cc(S([12*])(=O)=O)ccc21', '[5*]N1CCCC1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[9*]n1ccc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[1*]C(=O)CCC[8*]', '[9*]n1ccc2cc(S([12*])(=O)=O)ccc21', ['8', '9']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '... |
S=C(Nc1ccc(Cl)cc1)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -14.064095600000002,
"LogP": 9.410599999999999,
"Molecular Weight": 587.6480000000001,
"QED": 0.12605822549144538
} | C26H20Cl2N4S4 | ['[5*]NC(=S)N[5*]', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1[16*]', '[11*]SS[11*]', '[16*]c1ccccc1[16*]', '[5*]NC(=S)N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[5*]NC(=S)N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[11*]SS[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[11*]SS[11*]', '[16*]c1ccccc1[16*]', ['11... |
COc1cccc2cc(C(=O)NCCCO)c(=N)oc12 | {
"ESOL (logS)": -5.3758444999999995,
"LogP": 1.03307,
"Molecular Weight": 276.292,
"QED": 0.7107333746080184
} | C14H16N2O4 | ['[3*]OC', '[16*]c1cc2cccc([16*])c2oc1=N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2cccc([16*])c2oc1=N', ['3', '16']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2cccc([16*])c2oc1=N', ['6', '16']]] |
CCc1ccc(NC(=O)c2ccc(OCC(=O)NC)c(OC)c2)cc1 | {
"ESOL (logS)": -8.40671,
"LogP": 2.6347000000000005,
"Molecular Weight": 342.3950000000001,
"QED": 0.8108943011034768
} | C19H22N2O4 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]NC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[1... |
Cc1ccc(Cl)cc1-c1[nH]c(-c2ccncn2)cc1C(N)=O | {
"ESOL (logS)": -5.684746600000001,
"LogP": 3.1994200000000017,
"Molecular Weight": 312.7600000000001,
"QED": 0.7784892622527392
} | C16H13ClN4O | ['[16*]c1cc(Cl)ccc1C', '[14*]c1cc([16*])c([14*])[nH]1', '[14*]c1ccncn1', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[14*]c1cc([16*])c([14*])[nH]1', ['6', '16']], ['[14*]c1cc([16*])c([14*])[nH]1', '[14*]c1ccncn1', ['14', '14']], ['[14*]c1cc([16*])c([14*])[nH]1', '[16*]c1cc(Cl)ccc1C', ['14', '16']]] |
CNC(=O)Cn1ccnc1-c1ccc(OC)c(OC)c1 | {
"ESOL (logS)": -5.6782886,
"LogP": 1.3132999999999995,
"Molecular Weight": 275.308,
"QED": 0.8932981054302258
} | C14H17N3O3 | ['[5*]NC', '[1*]C(=O)C[8*]', '[9*]n1ccnc1[14*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[9*]n1ccnc1[14*]', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CCCc1nc2ccc3cc2c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)CCCCCN3C(=O)OCc1ccccc1 | {
"ESOL (logS)": -10.564060200000004,
"LogP": 6.586400000000007,
"Molecular Weight": 678.811,
"QED": 0.22734517298007326
} | C38H38N4O6S | ['[8*]CCC', '[5*]N1CCCCCC(=O)NS(=O)(=O)c2ccccc2-c2ccc(cc2)Cn2c([14*])nc3ccc1cc3c2=O', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCCCCC(=O)NS(=O)(=O)c2ccccc2-c2ccc(cc2)Cn2c([14*])nc3ccc1cc3c2=O', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[8*]CCC', '[5*]N1CCCCCC(=O)NS(=O)(=O)c2ccccc2-c2ccc(cc2)Cn2c([14*])nc3ccc1cc3c2=O', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1',... |
CN(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)cc1 | {
"ESOL (logS)": -8.827356400000001,
"LogP": 1.6987999999999996,
"Molecular Weight": 460.5020000000002,
"QED": 0.2964317035950335
} | C22H24N10O2 | ['[5*]N(C)C', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[9*]n1nnc([14*])c1[14*]', '[14*]c1nonc1N', '[4*]C[8*]', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N(C)C', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[9*]n1nnc([14*])c1[14*]', ['6', '14']], ['[4*]C[8*]', '[9*]n1nnc([14*])c1[14*]', ['8', '14']], ['[9*]n1nnc([14*])c1[14*]', '[14*]c... |
CCOC(=O)N1CCC(Oc2ncccc2Cl)CC1 | {
"ESOL (logS)": -5.284267600000001,
"LogP": 2.734700000000001,
"Molecular Weight": 284.7430000000001,
"QED": 0.856281619860532
} | C13H17ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1ncccc1Cl'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1Cl', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']]] |
CC(C)CCCNC(=O)NCC(=O)Nc1ccc(F)c(F)c1F | {
"ESOL (logS)": -8.494309600000001,
"LogP": 2.777800000000001,
"Molecular Weight": 331.338,
"QED": 0.5310377917715665
} | C15H20F3N3O2 | ['[4*]CCCC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F', ['5', '16']]] |
COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ncccn3)ccc12 | {
"ESOL (logS)": -8.780309400000004,
"LogP": 4.520000000000003,
"Molecular Weight": 460.4370000000002,
"QED": 0.4707255321799556
} | C21H15F3N4O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2c1C(=O)N(Cc1cccnc1)C2=O | {
"ESOL (logS)": -8.717313400000004,
"LogP": 4.284520000000003,
"Molecular Weight": 463.55900000000025,
"QED": 0.5697703068495852
} | C25H25N3O4S | ['[10*]N1C(=O)c2c([16*])ccc(C)c2C1=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[8*]C(C)(C)C', '[8*]C[8*]', '[16*]c1cccnc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[10*]N1C(=O)c2c([16*])ccc(C)c2C1=O', ['5', '16']], ['[8*]C[8*]', '[10*]N1C(=O)c2c([16*])ccc(C)c2C1=O', ['8', '10']], ['[8*]C(C)(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(NC1CCCC1)N1CCN(C(=O)c2ccccc2O)CC1 | {
"ESOL (logS)": -4.0931978,
"LogP": 1.8021999999999998,
"Molecular Weight": 317.3890000000001,
"QED": 0.8734427438567262
} | C17H23N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCC1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1O'] | [['[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']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']]] |
O=C(COc1ccccc1)N/N=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | {
"ESOL (logS)": -7.1355318,
"LogP": -0.6055999999999999,
"Molecular Weight": 432.4290000000001,
"QED": 0.2740093720104244
} | C21H24N2O8 | ['[4*]CC(=O)N/N=C/c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[4*]CC(=O)N/N=C/c1ccc([16*])cc1', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]O[3*]', '[4*]CC(=O)N/N=C/c1ccc([16*])cc1', ['3', '16']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8'... |
CC(=O)NC1CCCN(C(=O)CN2c3ccccc3CC2C)C1 | {
"ESOL (logS)": -4.737346400000001,
"LogP": 1.5646999999999998,
"Molecular Weight": 315.41700000000014,
"QED": 0.9209372402607298
} | C18H25N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1C', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']]] |
Cc1cc(C(=O)CSc2nnnn2C2CCCCC2)c(C)n1C | {
"ESOL (logS)": -7.103901400000002,
"LogP": 3.108640000000002,
"Molecular Weight": 333.4610000000001,
"QED": 0.621175723653764
} | C16H23N5OS | ['[16*]c1cc(C)n(C)c1C', '[4*]CC([6*])=O', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[15*]C1CCCCC1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1cc(C)n(C)c1C', ['6', '16']], ['[9*]n1nnnc1[14*]', '[15*]C1CCCCC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
COc1cccc2cc(C(=O)N(Cc3cccn3C)C3CC3)oc12 | {
"ESOL (logS)": -7.545517000000002,
"LogP": 3.5847000000000024,
"Molecular Weight": 324.3800000000001,
"QED": 0.7204768881390694
} | C19H20N2O3 | ['[3*]OC', '[14*]c1cc2cccc([16*])c2o1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccn1C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc2cccc([16*])c2o1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc2cccc([16*])c2o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cccn1C', ['8', '14']]] |
COC(C)(C)c1noc(CNC(=O)C2CCCC2)n1 | {
"ESOL (logS)": -5.9086648,
"LogP": 1.7574999999999998,
"Molecular Weight": 267.32899999999995,
"QED": 0.8791621933337567
} | C13H21N3O3 | ['[3*]OC', '[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C([8*])(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]C([8*])(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CC(=O)OC(C(=O)Nc1nccs1)c1ccccc1 | {
"ESOL (logS)": -5.620345400000001,
"LogP": 2.386,
"Molecular Weight": 276.317,
"QED": 0.8705189726143062
} | C13H12N2O3S | ['[1*]C(C)=O', '[3*]O[3*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[14*]c1nccs1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(CO)NC(=O)c1cc2cccc(OC)c2oc1=N | {
"ESOL (logS)": -5.7075669,
"LogP": 1.4215700000000002,
"Molecular Weight": 290.319,
"QED": 0.7757258683066227
} | C15H18N2O4 | ['[4*]C(CC)CO', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2cccc([16*])c2oc1=N', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2cccc([16*])c2oc1=N', ['3', '16']], ['[4*]C(CC)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2cccc([16*])c2oc1=N', ['6', '16']]] |
COc1ccc2[nH]cc(CC(=O)N(C)C(C)C3CC3)c2c1 | {
"ESOL (logS)": -6.992342000000001,
"LogP": 2.975900000000001,
"Molecular Weight": 286.375,
"QED": 0.9181277459850363
} | C17H22N2O2 | ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]C([8*])C', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc2[nH]cc([16*])c2c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[15*]C1CC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2[nH]cc([16*])c2c1', ['8', '16']]] |
CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccccc1SCC(=O)N1CCCC1 | {
"ESOL (logS)": -9.827102400000003,
"LogP": 3.7652000000000028,
"Molecular Weight": 445.97200000000026,
"QED": 0.6585143687132134
} | C22H24ClN3O3S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]... |
CCOCCCCNC(=O)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -8.0801614,
"LogP": 2.7144000000000004,
"Molecular Weight": 260.33700000000005,
"QED": 0.7520115295160689
} | C15H20N2O2 | ['[4*]CC', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
C[C@H]1CN(c2ccccc2NC(=O)N(C)CCOc2cccc(Cl)c2)C[C@H](C)O1 | {
"ESOL (logS)": -9.373878400000002,
"LogP": 4.496300000000003,
"Molecular Weight": 417.93700000000007,
"QED": 0.7515679678890461
} | C22H28ClN3O3 | ['[5*]N1C[C@H](C)O[C@@H](C)C1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N1C[C@H](C)O[C@@H](C)C1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc... |
C=CCOCC1CN(Cc2csc(C)n2)Cc2nnn(C)c21 | {
"ESOL (logS)": -6.9841634,
"LogP": 1.88202,
"Molecular Weight": 319.434,
"QED": 0.6009584134488795
} | C15H21N5OS | ['[4*]CC=C', '[3*]O[3*]', '[4*]CC1CN([5*])Cc2nnn(C)c21', '[4*]C[8*]', '[14*]c1csc(C)n1'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[4*]CC1CN([5*])Cc2nnn(C)c21', ['3', '4']], ['[4*]C[8*]', '[4*]CC1CN([5*])Cc2nnn(C)c21', ['4', '5']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
COc1ccc(C)cc1NC(=O)CCc1c(C)nn(C)c1C | {
"ESOL (logS)": -6.921531800000001,
"LogP": 2.9252600000000015,
"Molecular Weight": 301.39,
"QED": 0.9235248614716259
} | C17H23N3O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
Cc1ccc(NC(=O)C(=O)[C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccccc2)cc1 | {
"ESOL (logS)": -13.833357600000003,
"LogP": 3.3446200000000026,
"Molecular Weight": 580.6850000000003,
"QED": 0.19268955966448437
} | C34H36N4O5 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C(=O)[C@@H]([4*])C[8*]', '[15*][C@@H]1CCCNC1=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', [... |
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1 | {
"ESOL (logS)": -6.209328800000001,
"LogP": 2.724000000000001,
"Molecular Weight": 326.324,
"QED": 0.9069485606515003
} | C14H12F2N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']]] |
CCc1nc(CCNC(=O)CC(C)NC(C)=O)no1 | {
"ESOL (logS)": -6.3509674,
"LogP": 0.2054000000000003,
"Molecular Weight": 268.317,
"QED": 0.7362317334647256
} | C12H20N4O3 | ['[8*]CC', '[14*]c1noc([14*])n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)CC([4*])C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)CC([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
O=C1Cc2c(-c3ccccc3)cc(-c3cccc(Cl)c3)nc2-c2ccc(OCCCCN3CCOCC3)cc2N1 | {
"ESOL (logS)": -13.034092000000008,
"LogP": 6.721800000000007,
"Molecular Weight": 554.0900000000004,
"QED": 0.2453131577993261
} | C33H32ClN3O3 | ['[14*]c1cc([16*])c2c(n1)-c1ccc([16*])cc1NC(=O)C2', '[16*]c1ccccc1', '[16*]c1cccc(Cl)c1', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])c2c(n1)-c1ccc([16*])cc1NC(=O)C2', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[14*]c1cc([16*])c2c(n1)-c1ccc([16*])cc1NC(=O)C2', '[16*]c1cccc(Cl)c1', ['14', '16']], ['[14*]c1cc([16*])c2c(n1)-c1ccc([16*])cc1NC(=O)C2', '[16*]c1ccc... |
O=C([O-])C[C@](O)(c1ccco1)C(F)(F)F | {
"ESOL (logS)": -3.220166199999999,
"LogP": 0.16949999999999982,
"Molecular Weight": 223.12599999999995,
"QED": 0.7921285063412411
} | C8H6F3O4- | ['[8*][C@@](O)(CC(=O)[O-])C(F)(F)F', '[14*]c1ccco1'] | [['[8*][C@@](O)(CC(=O)[O-])C(F)(F)F', '[14*]c1ccco1', ['8', '14']]] |
CC(CC(=O)NCc1cn(-c2ccccc2)nn1)c1ccccc1 | {
"ESOL (logS)": -7.875154200000001,
"LogP": 3.077300000000002,
"Molecular Weight": 320.396,
"QED": 0.7590980936671975
} | C19H20N4O | ['[1*]C(=O)CC([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[1*]C(=O)CC([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccccc1', ['9', '16']]] |
O=C1CCCN1CN(C(=O)c1ccc2c(c1)OCO2)c1cccc(Cl)c1 | {
"ESOL (logS)": -6.923511600000001,
"LogP": 3.2954000000000017,
"Molecular Weight": 372.8080000000001,
"QED": 0.8258833661323516
} | C19H17ClN2O4 | ['[10*]N1CCCC1=O', '[5*]N([5*])C[8*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C[8*]', ['1', '5']], ['[5*]N([5*])C[8*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[5*]N([5*])C[8*]', '[10*]N1CCCC1=O', ['8', '10']]] |
O=S(=O)(Cc1ccccc1F)NC1CCCCC1 | {
"ESOL (logS)": -5.908427400000001,
"LogP": 2.5778000000000008,
"Molecular Weight": 271.357,
"QED": 0.9145468743279049
} | C13H18FNO2S | ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1F', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1cc(NC(C)c2cccc(Br)c2)n2ncnc2n1 | {
"ESOL (logS)": -5.845712600000001,
"LogP": 3.3683200000000006,
"Molecular Weight": 332.20500000000004,
"QED": 0.7989640067725104
} | C14H14BrN5 | ['[14*]c1cc(C)nc2ncnn12', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccc(Br)c1'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc2ncnn12', ['5', '14']], ['[4*]C([8*])C', '[16*]c1cccc(Br)c1', ['8', '16']]] |
Cc1noc(CNC(=O)N2CCOCC2C2CC2)n1 | {
"ESOL (logS)": -3.7550707999999995,
"LogP": 0.6984199999999998,
"Molecular Weight": 266.30099999999993,
"QED": 0.8706085243295881
} | C12H18N4O3 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
Cc1cc(CNC(=O)c2ccc(C(C)N3CCCCC3)o2)[nH]n1 | {
"ESOL (logS)": -6.862163600000001,
"LogP": 2.7880200000000004,
"Molecular Weight": 316.40500000000003,
"QED": 0.8893027361114751
} | C17H24N4O2 | ['[14*]c1cc(C)n[nH]1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C([8*])C', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N1CCCCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc(C)n[nH]1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1ccc([14*])o1', ['8', '14']]] |
Cn1c(SCc2ccccc2Cl)nc(N)cc1=O | {
"ESOL (logS)": -4.8651276,
"LogP": 2.3082000000000003,
"Molecular Weight": 281.76800000000003,
"QED": 0.6926985102778594
} | C12H12ClN3OS | ['[14*]c1nc(N)cc(=O)n1C', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(N)cc(=O)n1C', ['11', '14']]] |
Oc1ccc2c(c1)CC(Nc1ccccc1)CC2 | {
"ESOL (logS)": -4.6575796,
"LogP": 3.361600000000001,
"Molecular Weight": 239.31799999999998,
"QED": 0.8418654767880444
} | C16H17NO | ['[15*]C1CCc2ccc(O)cc2C1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCc2ccc(O)cc2C1', ['5', '15']]] |
O=C(OCCN1CCOC1=O)c1csc2c1CCCC2 | {
"ESOL (logS)": -5.709849,
"LogP": 2.2359,
"Molecular Weight": 295.3600000000001,
"QED": 0.7993836556899501
} | C14H17NO4S | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[10*]N1CCOC1=O', '[16*]c1csc2c1CCCC2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1csc2c1CCCC2', ['6', '16']], ['[4*]CC[8*]', '[10*]N1CCOC1=O', ['8', '10']]] |
Nc1nc(N2CCN(Cc3cc4ccccc4o3)CC2)nc2nc(-c3ccco3)nn12 | {
"ESOL (logS)": -6.186796000000001,
"LogP": 2.4299,
"Molecular Weight": 416.44500000000016,
"QED": 0.47149761139482677
} | C21H20N8O2 | ['[14*]c1nc(N)n2nc([14*])nc2n1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cc2ccccc2o1', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(N)n2nc([14*])nc2n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc2ccccc2o1', ['8', '14']], ['[14*]c1nc(N)n2nc([14*])nc2n1', '[14*]c1ccco1', ['14', '14']]] |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4C(=O)OC)cc3)cc2)n1C(=O)OC)C(C)C | {
"ESOL (logS)": -16.255378400000005,
"LogP": 6.397800000000007,
"Molecular Weight": 854.962,
"QED": 0.15741514422226596
} | C44H54N8O10 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)n1c([14*])cnc1[14*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[1*]C(=O)n1c([14*])cnc1[14*]', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)n1c([14*])cnc1[14*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)n1c([14*])cnc1[14*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C... |
O=C(COc1ccccc1)NCc1cc2ccccn2n1 | {
"ESOL (logS)": -6.232738,
"LogP": 2.0294999999999996,
"Molecular Weight": 281.315,
"QED": 0.778240093694264
} | C16H15N3O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc2ccccn2n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc2ccccn2n1', ['8', '14']]] |
CC(C)N(CCc1nc(-c2ccc(F)cc2)no1)C(=O)C1CCC1 | {
"ESOL (logS)": -8.247463200000002,
"LogP": 3.455300000000002,
"Molecular Weight": 331.3910000000002,
"QED": 0.8132333983951912
} | C18H22FN3O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
C=CCCC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 | {
"ESOL (logS)": -6.256031800000001,
"LogP": 3.168800000000002,
"Molecular Weight": 267.36899999999997,
"QED": 0.7349509224656064
} | C15H25NO3 | ['[6*]C(=O)CCC=C', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[6*]C(=O)CCC=C', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
N#Cc1c(F)cccc1Sc1nnc(C2CC2)n1-c1ccccc1 | {
"ESOL (logS)": -7.268857400000001,
"LogP": 4.306680000000003,
"Molecular Weight": 336.395,
"QED": 0.7123668310593908
} | C18H13FN4S | ['[16*]c1cccc(F)c1C#N', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', '[16*]c1ccccc1'] | [['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[11*]S[11*]', '[16*]c1cccc(F)c1C#N', ['11', '16']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['14', '15']]] |
CCC1(CNC(=O)NC2CCCN(Cc3ccccc3)C2=O)CCC1 | {
"ESOL (logS)": -8.0714932,
"LogP": 3.057100000000001,
"Molecular Weight": 343.4710000000001,
"QED": 0.8338023416526794
} | C20H29N3O2 | ['[8*]CC', '[15*]C1([15*])CCC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', ['5', '15']], ['[8*]C[8*]', '[10*]N1CCCC([15*])C1=O', ['8', '10']], ['[8*]CC', '[15*]C1([15*])CCC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ... |
c1ccc(OCc2cc(OC[C@@H]3CCCN3)on2)cc1 | {
"ESOL (logS)": -7.086956,
"LogP": 2.3844000000000003,
"Molecular Weight": 274.31999999999994,
"QED": 0.8761478061432827
} | C15H18N2O3 | ['[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1CCCN1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])on1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[13*][C@@H]1CCCN1', ['8', '13']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']]] |
CS/C(=N\S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)N1CCCC1 | {
"ESOL (logS)": -8.735229600000004,
"LogP": 5.123100000000004,
"Molecular Weight": 500.59300000000025,
"QED": 0.3673682566998078
} | C20H19F3N4O2S3 | ['[16*]c1ccc(S(=O)(=O)/N=C(\\SC)N2CCCC2)cc1', '[9*]n1nc([14*])cc1[14*]', '[8*]C(F)(F)F', '[14*]c1cccs1'] | [['[8*]C(F)(F)F', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(S(=O)(=O)/N=C(\\SC)N2CCCC2)cc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[14*]c1cccs1', ['14', '14']]] |
CC(C)CC1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1 | {
"ESOL (logS)": -12.783234600000004,
"LogP": 2.7893000000000017,
"Molecular Weight": 597.7380000000003,
"QED": 0.35766173017502423
} | C30H39N5O6S | ['[8*]CC(C)C', '[5*]N1C([13*])C(=O)N([10*])CCS1(=O)=O', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]CC[8*]', '[13*]C1OCCO1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1cccc([16*])c1', '[8*]CO'] | [['[4*]C[8*]', '[5*]N1C([13*])C(=O)N([10*])CCS1(=O)=O', ['4', '5']], ['[8*]CC[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1C([13*])C(=O)N([10*])CCS1(=O)=O', ['8', '10']], ['[8*]CC(C)C', '[5*]N1C([13*])C(=O)N([10*])CCS1(=O)=O', ['8', '13']], ['[8*]CC[8*]', '[13*]C1OCCO1', ['8', '13']], ['[8*]C[8*]', '[9... |
COc1ccc(C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC | {
"ESOL (logS)": -7.986857400000003,
"LogP": 4.097400000000004,
"Molecular Weight": 343.46700000000016,
"QED": 0.8755328222642415
} | C21H29NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C12CC3CC(CC(C3)C1)C2', ['6', '15']], ['[4*]C([8*])C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']... |
C[C@H](Cn1cccn1)NC/C(Cl)=C/Cl | {
"ESOL (logS)": -6.101132,
"LogP": 2.1802,
"Molecular Weight": 234.12999999999997,
"QED": 0.8456819321054101
} | C9H13Cl2N3 | ['[4*][C@H](C)C[8*]', '[9*]n1cccn1', '[5*]N[5*]', '[4*]C/C(Cl)=C/Cl'] | [['[4*][C@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C/C(Cl)=C/Cl', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C)C[8*]', '[9*]n1cccn1', ['8', '9']]] |
c1ccc(Cn2cc(COc3ccccc3)nn2)cc1 | {
"ESOL (logS)": -6.751361200000001,
"LogP": 2.905400000000001,
"Molecular Weight": 265.31600000000003,
"QED": 0.7118141355268716
} | C16H15N3O | ['[16*]c1ccccc1', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1ccccc1F)N(Cc1ccco1)C1CCOCC1 | {
"ESOL (logS)": -6.797791600000002,
"LogP": 3.631800000000002,
"Molecular Weight": 318.3480000000001,
"QED": 0.936300365023627
} | C17H19FN2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1F', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[15*]C1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCc1cc(N2Cc3cnn(Cc4ccc(F)cc4)c3C2)ncn1 | {
"ESOL (logS)": -6.329078000000001,
"LogP": 2.943100000000001,
"Molecular Weight": 323.37500000000006,
"QED": 0.7404953508981719
} | C18H18FN5 | ['[8*]CC', '[14*]c1cc([14*])ncn1', '[5*]N1Cc2cnn([9*])c2C1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[5*]N1Cc2cnn([9*])c2C1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[8*]C[8*]', '[5*]N1Cc2cnn([9*])c2C1', ['8', '9']], ['[8*]CC', '[14*]c1cc([14*])ncn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
c1cc(Nc2nc(N3CCOCC3)nc3c2ncn3C2CCCC2)ccc1CN1CCOCC1 | {
"ESOL (logS)": -8.607127200000004,
"LogP": 3.3538000000000023,
"Molecular Weight": 463.5860000000004,
"QED": 0.5962091544681334
} | C25H33N7O2 | ['[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]N1CCOCC1', '[15*]C1CCCC1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N1CCOCC1', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnc2c([14*])nc([14*])nc21', '[15*]C... |
COc1ccccc1C1(CNC(=O)NCc2nnc3n2CCC3)CC1 | {
"ESOL (logS)": -7.04603,
"LogP": 1.7638999999999991,
"Molecular Weight": 341.4150000000002,
"QED": 0.838895253783819
} | C18H23N5O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[15*]C1([15*])CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc2n1CCC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc2n1CCC2', ['8', '14']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[15*... |
COC(=O)Cn1ncc2c3oc(C)cc3n(C(C)C)c2c1=O | {
"ESOL (logS)": -4.7426791999999995,
"LogP": 2.0065199999999996,
"Molecular Weight": 303.3180000000001,
"QED": 0.6914608971399716
} | C15H17N3O4 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1ncc2c3oc(C)cc3n([9*])c2c1=O', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2c3oc(C)cc3n([9*])c2c1=O', ['8', '9']], ['[8*]C(C)C', '[9*]n1ncc2c3oc(C)cc3n([9*])c2c1=O', ['8', '9']]] |
NC[C@@H]1CC[C@@H](c2cccnc2)O1 | {
"ESOL (logS)": -2.9551089999999998,
"LogP": 1.2603999999999997,
"Molecular Weight": 178.23499999999999,
"QED": 0.7412849607725844
} | C10H14N2O | ['[8*]CN', '[13*][C@@H]1CC[C@@H]([13*])O1', '[16*]c1cccnc1'] | [['[8*]CN', '[13*][C@@H]1CC[C@@H]([13*])O1', ['8', '13']], ['[13*][C@@H]1CC[C@@H]([13*])O1', '[16*]c1cccnc1', ['13', '16']]] |
CCC(C)(NC(=O)Cc1cc(C)ccc1C)C(=O)OC | {
"ESOL (logS)": -6.447076000000001,
"LogP": 2.30384,
"Molecular Weight": 277.36400000000003,
"QED": 0.8402288987746521
} | C16H23NO3 | ['[1*]C(=O)C([4*])(C)CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cc(C)ccc1C', '[3*]OC'] | [['[1*]C(=O)C([4*])(C)CC', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cc(C)ccc1C', ['8', '16']]] |
N[C@H](CCC(=O)NCP(=O)(O)O)C(=O)O | {
"ESOL (logS)": -4.1857793999999995,
"LogP": -1.5701,
"Molecular Weight": 240.152,
"QED": 0.35168307629859513
} | C6H13N2O6P | ['[1*]C(=O)CC[C@@H](N)C(=O)O', '[5*]NCP(=O)(O)O'] | [['[1*]C(=O)CC[C@@H](N)C(=O)O', '[5*]NCP(=O)(O)O', ['1', '5']]] |
Cc1ccc2c(c1)c1nnc(SCC(=O)N3CCCc4ccccc43)nc1n2CC(=O)O | {
"ESOL (logS)": -7.956356600000003,
"LogP": 3.444020000000001,
"Molecular Weight": 447.52000000000027,
"QED": 0.467723344856111
} | C23H21N5O3S | ['[9*]n1c2ccc(C)cc2c2nnc([14*])nc21', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', '[8*]CC(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC(=O)O', '[9*]n1c2ccc(C)cc2c2nnc([14*])nc21', ['8', '9']], ['[11*]S[11*]', '[9*]n1c2ccc(C)cc2c2nnc([14*])nc21', ['11', '14']]] |
CCn1nnnc1NCc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -5.7367588000000005,
"LogP": 2.6119000000000003,
"Molecular Weight": 272.139,
"QED": 0.9290352153661163
} | C10H11Cl2N5 | ['[8*]CC', '[9*]n1nnnc1[14*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nnnc1[14*]', ['5', '14']], ['[8*]CC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
O=C(c1cn2ccccc2n1)N1CCN(CCc2ccc(F)cc2F)CC1 | {
"ESOL (logS)": -6.4786886,
"LogP": 2.6130000000000004,
"Molecular Weight": 370.403,
"QED": 0.7089602313002829
} | C20H20F2N4O | ['[1*]C([6*])=O', '[14*]c1cn2ccccc2n1', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2ccccc2n1', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CC(=O)Nc1ccc(NC(=O)CC2C(=O)Nc3ncnn32)cc1 | {
"ESOL (logS)": -4.632546,
"LogP": 0.7584999999999992,
"Molecular Weight": 314.305,
"QED": 0.7696657593169302
} | C14H14N6O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC1C(=O)Nc2ncnn21'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC1C(=O)Nc2ncnn21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC(=O)Nc1ccccc1C(F)(F)C(=O)NNc1ccccc1 | {
"ESOL (logS)": -6.9381912,
"LogP": 2.8801000000000005,
"Molecular Weight": 319.311,
"QED": 0.7422624420800527
} | C16H15F2N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)C(=O)NNc1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(F)(F)C(=O)NNc1ccccc1', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC(C)CCN(Cc1ccco1)C(=O)Cn1ncc2c([nH]c3ccccc32)c1=O | {
"ESOL (logS)": -9.2910368,
"LogP": 3.545700000000002,
"Molecular Weight": 392.4590000000001,
"QED": 0.5212905913664378
} | C22H24N4O3 | ['[4*]CCC(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C(=O)C[8*]', '[9*]n1ncc2c([nH]c3ccccc32)c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2c([nH]c3ccccc32)c1=O', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccccc1Br | {
"ESOL (logS)": -8.079917600000003,
"LogP": 4.893100000000005,
"Molecular Weight": 386.333,
"QED": 0.8086728081433701
} | C21H24BrNO | ['[4*]CC([8*])O', '[5*]N1C2CCC1CC([15*])C2', '[16*]c1ccccc1', '[16*]c1ccccc1Br'] | [['[4*]CC([8*])O', '[5*]N1C2CCC1CC([15*])C2', ['4', '5']], ['[4*]CC([8*])O', '[16*]c1ccccc1Br', ['8', '16']], ['[5*]N1C2CCC1CC([15*])C2', '[16*]c1ccccc1', ['15', '16']]] |
Cc1csc(COC(=O)c2c(C)c3ccccc3oc2=O)n1 | {
"ESOL (logS)": -5.649874200000001,
"LogP": 3.223340000000001,
"Molecular Weight": 315.3500000000001,
"QED": 0.5480618566036071
} | C16H13NO4S | ['[14*]c1nc(C)cs1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c(C)c2ccccc2oc1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1c(C)c2ccccc2oc1=O', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']]] |
CCC(CNC(=O)NCCO)Cc1cccc(Br)c1 | {
"ESOL (logS)": -8.186134599999999,
"LogP": 2.3092999999999995,
"Molecular Weight": 329.23799999999994,
"QED": 0.7188543121848594
} | C14H21BrN2O2 | ['[4*]CC(C[8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCO', '[16*]c1cccc(Br)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C[8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C[8*])CC', '[16*]c1cccc(Br)c1', ['8', '16']]] |
COCCCNC(=O)C(C)Nc1ccc(C)c(Br)c1 | {
"ESOL (logS)": -8.4389662,
"LogP": 2.7106200000000005,
"Molecular Weight": 329.23800000000006,
"QED": 0.7564802863577357
} | C14H21BrN2O2 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc(C)c(Br)c1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Br)c1', ['5', '16']]] |
O=C(/C=C/c1ccc2ccccc2c1)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1 | {
"ESOL (logS)": -11.404416800000005,
"LogP": 6.888900000000006,
"Molecular Weight": 491.67900000000037,
"QED": 0.2886189832707649
} | C33H37N3O | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2ccccc2c1', '[5*]N[5*]', '[15*]C1CCC([15*])CC1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc2ccccc2c1', ['7', '7']], ['[4*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']], ['[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccccc12', ['15', '16']]... |
Fc1ccc(-c2c[nH]c(-c3cccnc3)n2)cc1F | {
"ESOL (logS)": -4.869553600000001,
"LogP": 3.416900000000001,
"Molecular Weight": 257.24300000000005,
"QED": 0.7638738397583101
} | C14H9F2N3 | ['[16*]c1ccc(F)c(F)c1', '[14*]c1c[nH]c([14*])n1', '[16*]c1cccnc1'] | [['[14*]c1c[nH]c([14*])n1', '[16*]c1ccc(F)c(F)c1', ['14', '16']], ['[14*]c1c[nH]c([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CCC(N2CCOC2=O)CC1 | {
"ESOL (logS)": -7.381324200000005,
"LogP": 4.323300000000004,
"Molecular Weight": 482.8460000000004,
"QED": 0.5551012213781257
} | C21H18ClF3N4O4 | ['[1*]C([6*])=O', '[14*]c1nc2c([16*])cc([16*])cn2c1Cl', '[8*]C(F)(F)F', '[16*]c1ccoc1', '[5*]N1CCC([15*])CC1', '[10*]N1CCOC1=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc2c([16*])cc([16*])cn2c1Cl', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1nc2c([16*])cc([16*])cn2c1Cl', ['8', '16']], ['[10*]N1CCOC1=O', '[5*]N1CCC([15*])CC1', ['10', '15']], ['[14*]c1nc2c([16*])cc([16*])cn2c1Cl', '[16*]c1ccoc1', ['16', '16']]] |
N=C(NOC(=O)CSc1ccccc1)c1ccccn1 | {
"ESOL (logS)": -5.535186900000001,
"LogP": 2.247070000000001,
"Molecular Weight": 287.34400000000005,
"QED": 0.39027656554669293
} | C14H13N3O2S | ['[3*]ONC(=N)c1ccccn1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]ONC(=N)c1ccccn1', ['1', '3']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
Cc1ccc(C(=O)NCC2CCN(C(=O)c3ccoc3)CC2)c(C)c1 | {
"ESOL (logS)": -6.649165800000002,
"LogP": 3.1786400000000015,
"Molecular Weight": 340.4230000000002,
"QED": 0.9296795076250961
} | C20H24N2O3 | ['[16*]c1ccc(C)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Cc1ccnc(C2CN(C(=O)c3cnccn3)C2)n1 | {
"ESOL (logS)": -3.0859528,
"LogP": 0.8146199999999999,
"Molecular Weight": 255.281,
"QED": 0.793872547538269
} | C13H13N5O | ['[14*]c1nccc(C)n1', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[14*]c1nccc(C)n1', '[5*]N1CC([15*])C1', ['14', '15']]] |
CC1(C)C(C(=O)c2cn(CCCCO)c3ccccc23)C1(C)C | {
"ESOL (logS)": -8.654915200000001,
"LogP": 4.278700000000003,
"Molecular Weight": 313.44100000000003,
"QED": 0.6387058646584752
} | C20H27NO2 | ['[15*]C1C(C)(C)C1(C)C', '[6*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', '[8*]CCCCO'] | [['[6*]C([6*])=O', '[15*]C1C(C)(C)C1(C)C', ['6', '15']], ['[6*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[8*]CCCCO', '[9*]n1cc([16*])c2ccccc21', ['8', '9']]] |
CC(C)c1ccc2c(c1)COP(=S)(OCCc1ccccc1)O2 | {
"ESOL (logS)": -8.713868800000004,
"LogP": 5.202800000000005,
"Molecular Weight": 348.404,
"QED": 0.694039991649836
} | C18H21O3PS | ['[8*]C(C)C', '[3*]OP1(=S)OCc2cc([16*])ccc2O1', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[3*]OP1(=S)OCc2cc([16*])ccc2O1', '[4*]CC[8*]', ['3', '4']], ['[8*]C(C)C', '[3*]OP1(=S)OCc2cc([16*])ccc2O1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)c1nc(CSc2ccccc2N)cs1 | {
"ESOL (logS)": -6.915695200000002,
"LogP": 3.194300000000001,
"Molecular Weight": 294.401,
"QED": 0.5209673156291192
} | C13H14N2O2S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccccc1N'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccccc1N', ['11', '16']]] |
COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4[N+](=O)[O-])cc3)c(=O)oc2cc1OC | {
"ESOL (logS)": -11.313975200000005,
"LogP": 5.017400000000006,
"Molecular Weight": 460.4860000000002,
"QED": 0.2070061264423728
} | C26H24N2O6 | ['[3*]OC', '[16*]c1cc2cc([16*])c(=O)oc2cc1[16*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1[N+](=O)[O-]', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2cc([16*])c(=O)oc2cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc2cc([16*])c(=O)oc2cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[N+](=O)[O-]', ['8', '16'... |
COc1ccc(OC)c(NC(=O)c2nc(C)oc2C)c1 | {
"ESOL (logS)": -5.7304026,
"LogP": 2.5609400000000004,
"Molecular Weight": 276.292,
"QED": 0.9285773618068457
} | C14H16N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc(C)oc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)oc1C', ['6', '14']]] |
Cn1cnc(CNC(=O)c2ccc(OCc3ccccn3)cc2)n1 | {
"ESOL (logS)": -6.905840199999999,
"LogP": 1.7190999999999999,
"Molecular Weight": 323.356,
"QED": 0.7467416423848893
} | C17H17N5O2 | ['[14*]c1ncn(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14... |
CN(C)S(=O)(=O)c1ccc(COc2nncc3ccccc23)o1 | {
"ESOL (logS)": -6.5037108,
"LogP": 2.0521000000000003,
"Molecular Weight": 333.369,
"QED": 0.7102175782321755
} | C15H15N3O4S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1nncc2ccccc12'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nncc2ccccc12', ['3', '14']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([14*])o1', ['5', '12']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([14*])o1', ['8', '14']]] |
O=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccccn1 | {
"ESOL (logS)": -5.0819171999999995,
"LogP": 1.9627999999999997,
"Molecular Weight": 341.18600000000004,
"QED": 0.9260410466620501
} | C12H9BrN2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)cc1', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
C=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(O)cc3)OCOC2=CC1=O | {
"ESOL (logS)": -7.277789200000002,
"LogP": 3.3629000000000024,
"Molecular Weight": 314.3810000000001,
"QED": 0.8467583043798126
} | C19H22O4 | ['[8*]CC=C', '[15*][C@H]1C[C@]2([15*])OCOC2=CC1=O', '[8*]C[C@@H]([8*])C', '[16*]c1ccc(O)cc1'] | [['[8*]C[C@@H]([8*])C', '[15*][C@H]1C[C@]2([15*])OCOC2=CC1=O', ['8', '13']], ['[8*]CC=C', '[15*][C@H]1C[C@]2([15*])OCOC2=CC1=O', ['8', '15']], ['[8*]C[C@@H]([8*])C', '[16*]c1ccc(O)cc1', ['8', '16']]] |
CC(C)(C)C(=O)N1CCCN(C(=O)C(C)(C)C)CC1 | {
"ESOL (logS)": -2.7199712000000003,
"LogP": 2.1395,
"Molecular Weight": 268.401,
"QED": 0.6751282134641783
} | C15H28N2O2 | ['[1*]C(=O)C(C)(C)C', '[5*]N1CCCN([5*])CC1', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N1CCCN([5*])CC1', ['1', '5']]] |
CCn1nc(C)c(C(=O)N2CCCN(c3ccc(C)nn3)CC2)c1C | {
"ESOL (logS)": -5.028750200000001,
"LogP": 1.9707599999999998,
"Molecular Weight": 342.4470000000001,
"QED": 0.8530347931076543
} | C18H26N6O | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', '[14*]c1ccc(C)nn1'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[14*]c1ccc(C)nn1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc(C)c([16*])c1C', ['6', '16']], ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']]] |
CCOC(=O)CCCNc1nc(Cl)ncc1F | {
"ESOL (logS)": -6.7817498,
"LogP": 2.0242999999999998,
"Molecular Weight": 261.684,
"QED": 0.48218368899174235
} | C10H13ClFN3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[14*]c1nc(Cl)ncc1F'] | [['[1*]C(=O)CCC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(Cl)ncc1F', ['5', '14']]] |
CNC(=O)NCC(=O)NCc1cccc(OCc2ccccn2)c1 | {
"ESOL (logS)": -7.3535604,
"LogP": 1.2058,
"Molecular Weight": 328.372,
"QED": 0.7121044146027286
} | C17H20N4O3 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]'... |
COCC(=O)N1CCC2C1CCN2S(=O)(=O)C1CC1 | {
"ESOL (logS)": -4.198013800000001,
"LogP": -0.19979999999999953,
"Molecular Weight": 288.3690000000001,
"QED": 0.7183784174018301
} | C12H20N2O4S | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCC2C1CCN2[5*]', '[12*]S(=O)(=O)C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC2C1CCN2[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N1CCC2C1CCN2[5*]', '[12*]S(=O)(=O)C1CC1', ['5', '12']]] |
CCOC(=O)CN=C(S)n1ncnc1N | {
"ESOL (logS)": -2.608542,
"LogP": -0.44270000000000004,
"Molecular Weight": 229.26500000000001,
"QED": 0.3168286294150089
} | C7H11N5O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CN=C(S)n1ncnc1N'] | [['[1*]C(=O)CN=C(S)n1ncnc1N', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']]] |
Cc1ccc(C(=O)NCc2ccc(CN3CCCC3=O)cc2)c(C)n1 | {
"ESOL (logS)": -7.101051800000002,
"LogP": 2.750840000000001,
"Molecular Weight": 337.42300000000006,
"QED": 0.9124036083400768
} | C20H23N3O2 | ['[16*]c1ccc(C)nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1C', ['6', '16']], ['[8*]C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)cc1 | {
"ESOL (logS)": -8.565178000000003,
"LogP": 3.4528000000000016,
"Molecular Weight": 425.4700000000002,
"QED": 0.4744738957598494
} | C20H19N5O4S | ['[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1ccc([14*])nn1', '[5*]N1CCCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1', ['5', '12']], ['[5*]N1CCCC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1ccc([14*])nn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cn1ccnc1SCC(=O)Nc1ccc(F)cc1N | {
"ESOL (logS)": -5.2555195999999995,
"LogP": 1.8721999999999996,
"Molecular Weight": 280.32800000000003,
"QED": 0.662183548489251
} | C12H13FN4OS | ['[14*]c1nccn1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1N', ['5', '16']], ['[11*]S[11*]', '[14*]c1nccn1C', ['11', '14']]] |
CN1CC(C(=O)N(C)c2ccc(F)cc2)CC1=O | {
"ESOL (logS)": -3.5377765999999995,
"LogP": 1.2667999999999997,
"Molecular Weight": 250.273,
"QED": 0.7926818113627971
} | C13H15FN2O2 | ['[15*]C1CC(=O)N(C)C1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', ['6', '15']]] |
CS(=O)(=O)N1CCC(N[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1 | {
"ESOL (logS)": -11.219822000000004,
"LogP": 1.5523000000000078,
"Molecular Weight": 741.915,
"QED": 0.15061064172768807
} | C39H47N7O6S | ['[12*]S(C)(=O)=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[13*][C@@H]1CNC(=O)[C@H]([15*])CC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[13*][C@@H]1CNC(=O)[C@H]([15*])CC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['5', '15']], ['[8*]C[8*]', '[13*][C@@H]1CNC(=O)[C@H]([15*])CC(=O)N[C@@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', ['8', '... |
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