smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cn1ccc(C(=O)Nc2nc(Sc3ccccc3)ns2)cc1=O | {
"ESOL (logS)": -6.0707992000000015,
"LogP": 2.6403000000000008,
"Molecular Weight": 344.42100000000005,
"QED": 0.7872043435489907
} | C15H12N4O2S2 | ['[16*]c1ccn(C)c(=O)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nsc([14*])n1', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nsc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nsc([14*])n1', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3c(C)cc(C)cc3C)cc2)C(=O)NC(C)C)c1 | {
"ESOL (logS)": -13.043864000000006,
"LogP": 7.0930600000000075,
"Molecular Weight": 496.65100000000024,
"QED": 0.2056694095100471
} | C32H36N2O3 | ['[3*]OC', '[1*]C(=O)C=[7*]', '[7*]=Cc1cccc([16*])c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1c(C)cc(C)cc1C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C=[7*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[7*]=Cc1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccc([16... |
OC(C[n+]1ccccc1)c1ccccc1.[Br-] | {
"ESOL (logS)": -2.8533939999999998,
"LogP": -1.2882999999999991,
"Molecular Weight": 280.16499999999996,
"QED": 0.6952842854518336
} | C13H14BrNO | ['[8*]C(O)C[n+]1ccccc1', '[16*]c1ccccc1', '[Br-]'] | [['[8*]C(O)C[n+]1ccccc1', '[16*]c1ccccc1', ['8', '16']]] |
C[C@@H](CCC1CCCC1)NC(=O)N1CCN(c2cccc[nH+]2)CC1 | {
"ESOL (logS)": -7.092656800000001,
"LogP": 2.691200000000001,
"Molecular Weight": 331.48400000000004,
"QED": 0.9016992186869413
} | C19H31N4O+ | ['[4*][C@@H](C)CC[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1cccc[nH+]1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*][C@@H](C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cccc[nH+]1', ['5', '14']], ['[4*][C@@H](C)CC[8*]', '[15*]C1CCCC1', ['8', '15']]] |
O=C(c1cnn(-c2ccccc2)n1)N1CCCCC1C1OCCO1 | {
"ESOL (logS)": -4.7298934,
"LogP": 1.6348999999999998,
"Molecular Weight": 328.37200000000007,
"QED": 0.8564888826660177
} | C17H20N4O3 | ['[1*]C([6*])=O', '[9*]n1ncc([14*])n1', '[16*]c1ccccc1', '[5*]N1CCCCC1C1OCCO1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1C1OCCO1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([14*])n1', ['6', '14']], ['[9*]n1ncc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
CCN(C(=O)c1cnn(-c2ccncc2)c1C)c1cccnc1 | {
"ESOL (logS)": -6.037188,
"LogP": 2.6374200000000005,
"Molecular Weight": 307.357,
"QED": 0.743059736471643
} | C17H17N5O | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1C', ['6', '16']], ['[9*]n1ncc([16*])c1C', '[16*]c1ccncc1', ['9', '16']]] |
COc1ccc(C(=O)N2CCCC(c3nc(C)cs3)C2)cc1 | {
"ESOL (logS)": -5.9501908000000014,
"LogP": 3.4799200000000026,
"Molecular Weight": 316.426,
"QED": 0.8704164759793246
} | C17H20N2O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1nc(C)cs1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1nc(C)cs1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CC(=O)C(C)Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1 | {
"ESOL (logS)": -6.533224000000001,
"LogP": 2.1477000000000004,
"Molecular Weight": 328.4150000000001,
"QED": 0.7824102162556471
} | C13H16N2O4S2 | ['[4*]C(C)C(C)=O', '[11*]S[11*]', '[12*]S(=O)(=O)c1ccc2oc([14*])nc2c1', '[5*]N(C)C'] | [['[4*]C(C)C(C)=O', '[11*]S[11*]', ['4', '11']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc2oc([14*])nc2c1', ['5', '12']], ['[11*]S[11*]', '[12*]S(=O)(=O)c1ccc2oc([14*])nc2c1', ['11', '14']]] |
CC(CCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)(CNc1nc2ccccc2o1)c1ccccc1 | {
"ESOL (logS)": -16.456424800000004,
"LogP": 8.827200000000001,
"Molecular Weight": 544.7240000000003,
"QED": 0.12597153045750703
} | C34H32N4OS | ['[4*]CCCC([8*])(C)C[4*]', '[11*]S[11*]', '[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccccc1', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1nc2ccccc2o1', '[16*]c1ccccc1'] | [['[4*]CCCC([8*])(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC([8*])(C)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2ccccc2o1', ['5', '14']], ['[4*]CCCC([8*])(C)C[4*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])c([14*])[nH]1', ['11', '14']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16... |
NC(=O)c1ccc(C(=O)N2CCC3(CCCCCC3)C2)cc1 | {
"ESOL (logS)": -4.856852400000001,
"LogP": 2.9720000000000013,
"Molecular Weight": 300.40199999999993,
"QED": 0.9123110759680902
} | C18H24N2O2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCC2(CCCCCC2)C1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCCCCC2)C1', ['1', '5']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCCN(Cc1ccccc1)C(=O)NC1CCN(C(=O)OC)CC1 | {
"ESOL (logS)": -7.131848400000003,
"LogP": 2.8390000000000013,
"Molecular Weight": 333.43200000000013,
"QED": 0.9011253420413282
} | C18H27N3O3 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([1*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5... |
CC(C)c1nc2cc(C(=O)O)ccc2n1-c1ccccc1Cl | {
"ESOL (logS)": -6.582901400000002,
"LogP": 4.500500000000003,
"Molecular Weight": 314.77200000000005,
"QED": 0.7740179079568899
} | C17H15ClN2O2 | ['[8*]C(C)C', '[9*]n1c([14*])nc2cc([16*])ccc21', '[6*]C(=O)O', '[16*]c1ccccc1Cl'] | [['[6*]C(=O)O', '[9*]n1c([14*])nc2cc([16*])ccc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '14']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[16*]c1ccccc1Cl', ['9', '16']]] |
Cc1c(C(=O)NC(C)Cn2cncn2)oc2c1ccc1ccccc12 | {
"ESOL (logS)": -6.558934400000002,
"LogP": 3.304420000000002,
"Molecular Weight": 334.3790000000001,
"QED": 0.6213199530259675
} | C19H18N4O2 | ['[14*]c1oc2c(ccc3ccccc32)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C[8*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc2c(ccc3ccccc32)c1C', ['6', '14']], ['[4*]C(C)C[8*]', '[9*]n1cncn1', ['8', '9']]] |
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 | {
"ESOL (logS)": -13.454387400000002,
"LogP": 3.1407000000000007,
"Molecular Weight": 561.5720000000003,
"QED": 0.2454206343321224
} | C27H36N3O8P | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OP(=O)(O)O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[6*]C(N)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C... |
CC(NC(=O)N1CCOCC1C1CC1)c1ccc(-n2cncn2)cc1 | {
"ESOL (logS)": -5.874454000000001,
"LogP": 2.1487000000000007,
"Molecular Weight": 341.415,
"QED": 0.9247824460477289
} | C18H23N5O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', '[15*]C1CC1', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
CC(C)(C)C(=O)NCCCC(=O)NCc1ccncc1 | {
"ESOL (logS)": -6.703070599999998,
"LogP": 1.6402999999999992,
"Molecular Weight": 277.368,
"QED": 0.7765217864848292
} | C15H23N3O2 | ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
Cc1ccc(C(=O)CC2(O)C(=O)N(C(C)C)c3ccccc32)o1 | {
"ESOL (logS)": -6.179069200000002,
"LogP": 2.8036200000000013,
"Molecular Weight": 313.35300000000007,
"QED": 0.8811626980811047
} | C18H19NO4 | ['[14*]c1ccc(C)o1', '[6*]C(=O)CC1(O)C(=O)N(C(C)C)c2ccccc21'] | [['[6*]C(=O)CC1(O)C(=O)N(C(C)C)c2ccccc21', '[14*]c1ccc(C)o1', ['6', '14']]] |
COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1cccc(Oc4ccccc4)c1)O2)C(C)=CC(C)(C)N3 | {
"ESOL (logS)": -10.725847600000005,
"LogP": 8.358000000000008,
"Molecular Weight": 503.5980000000002,
"QED": 0.2929851677394417
} | C33H29NO4 | ['[3*]OC', '[7*]=C1Oc2ccc(O)c([16*])c2-c2ccc3c(c21)C(C)=CC(C)(C)N3', '[7*]=Cc1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]OC', '[7*]=C1Oc2ccc(O)c([16*])c2-c2ccc3c(c21)C(C)=CC(C)(C)N3', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[7*]=C1Oc2ccc(O)c([16*])c2-c2ccc3c(c21)C(C)=CC(C)(C)N3', '[7*]=Cc1cccc([16*])c1', ['7', '7']]] |
CCCCCc1cc2c(c(C(=O)NCC(N)=O)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2 | {
"ESOL (logS)": -9.835530400000003,
"LogP": 4.245300000000004,
"Molecular Weight": 398.5470000000002,
"QED": 0.5321882418992214
} | C24H34N2O3 | ['[8*]CCCCC', '[16*]c1cc([16*])c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21', ['6', '16']], ['[8*]CCCCC', '[16*]c1cc([16*])c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21', ['8', '16']]] |
COc1ccc(Cc2nc3cc(N)ccc3o2)cc1OC | {
"ESOL (logS)": -6.068093000000001,
"LogP": 3.0180000000000007,
"Molecular Weight": 284.31500000000005,
"QED": 0.7456189931003113
} | C16H16N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C[8*]', '[14*]c1nc2cc(N)ccc2o1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[14*]c1nc2cc(N)ccc2o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CN(C)C(=O)c1cc(NC(=O)N2CCCC2)ccc1F | {
"ESOL (logS)": -4.211529,
"LogP": 2.1552,
"Molecular Weight": 279.31499999999994,
"QED": 0.9015674184170654
} | C14H18FN3O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']]] |
Cc1cc(-c2csc(NC(=O)c3ccc(=O)n(C)n3)n2)c(C)s1 | {
"ESOL (logS)": -5.465606600000001,
"LogP": 2.8344400000000007,
"Molecular Weight": 346.43700000000007,
"QED": 0.7909951543230961
} | C15H14N4O2S2 | ['[16*]c1cc(C)sc1C', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cc(C)sc1C', ['14', '16']]] |
COC(=O)c1ccc(CN(C)CCc2ccncc2)cc1 | {
"ESOL (logS)": -7.3809268,
"LogP": 2.542700000000001,
"Molecular Weight": 284.359,
"QED": 0.7645486636476707
} | C17H20N2O2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COC(=O)[C@@H](NC1=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C1=O)C(C)C | {
"ESOL (logS)": -9.710602200000002,
"LogP": 3.394000000000002,
"Molecular Weight": 377.4810000000001,
"QED": 0.3825775296979054
} | C21H31NO5 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]NC1=C(C)C(=O)C(O)=C([C@H](C)CCC=[7*])C1=O', '[7*]=C(C)C'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]NC1=C(C)C(=O)C(O)=C([C@H](C)CCC=[7*])C1=O', ['4', '5']], ['[5*]NC1=C(C)C(=O)C(O)=C([C@H](C)CCC=[7*])C1=O', '[7*]=C(C)C', ['7', '7']]] |
O=C(c1ccncc1)N1CCOC2C(OCc3cccnc3)CCC21 | {
"ESOL (logS)": -5.875451,
"LogP": 2.0654,
"Molecular Weight": 339.39500000000004,
"QED": 0.8531001587542552
} | C19H21N3O3 | ['[1*]C([6*])=O', '[16*]c1ccncc1', '[5*]N1CCOC2C([15*])CCC21', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCOC2C([15*])CCC21', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCOC2C([15*])CCC21', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
COC(=O)c1[nH]c(=NC(=O)c2sc(C)nc2C)sc1C(C)C | {
"ESOL (logS)": -5.466943600000001,
"LogP": 2.8006400000000014,
"Molecular Weight": 339.44200000000006,
"QED": 0.8715313481049234
} | C14H17N3O3S2 | ['[3*]OC', '[1*]C([6*])=O', '[6*]C(=O)N=c1[nH]c([14*])c([14*])s1', '[14*]c1sc(C)nc1C', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[6*]C(=O)N=c1[nH]c([14*])c([14*])s1', ['6', '14']], ['[6*]C(=O)N=c1[nH]c([14*])c([14*])s1', '[14*]c1sc(C)nc1C', ['6', '14']], ['[8*]C(C)C', '[6*]C(=O)N=c1[nH]c([14*])c([14*])s1', ['8', '14']]] |
CN(Cc1nnc(C2CC2)n1C)C(=O)c1ccc2ccccc2n1 | {
"ESOL (logS)": -6.045707800000001,
"LogP": 2.512900000000001,
"Molecular Weight": 321.384,
"QED": 0.7405035839292698
} | C18H19N5O | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nnc([14*])n1C', '[15*]C1CC1', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[14*]c1nnc([14*])n1C', '[15*]C1CC1', ['14', '15']]] |
O=C(Cn1c(-c2cnccn2)noc1=O)N1CCc2ccccc21 | {
"ESOL (logS)": -4.158572399999999,
"LogP": 0.8825999999999994,
"Molecular Weight": 323.312,
"QED": 0.7101005954155248
} | C16H13N5O3 | ['[1*]C(=O)C[8*]', '[9*]n1c([14*])noc1=O', '[14*]c1cnccn1', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])noc1=O', ['8', '9']], ['[9*]n1c([14*])noc1=O', '[14*]c1cnccn1', ['14', '14']]] |
Cc1ccc(C)c(N2CCN(CCCCNC(=O)c3cc4ccccc4s3)CC2)c1 | {
"ESOL (logS)": -10.359696200000004,
"LogP": 4.8503400000000045,
"Molecular Weight": 421.6100000000001,
"QED": 0.5540709946667695
} | C25H31N3OS | ['[16*]c1cc(C)ccc1C', '[5*]N1CCN([5*])CC1', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2s1', ['6', '14']]] |
CC(C)(C)c1ccc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCC3)cc2)cc1 | {
"ESOL (logS)": -11.512954400000005,
"LogP": 7.393100000000007,
"Molecular Weight": 468.59700000000026,
"QED": 0.3202843026082173
} | C30H32N2O3 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nc2cc([16*])ccc21', '[6*]C(=O)O', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)O', '[9*]n1c([14*])nc2cc([16*])ccc21', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[15*]C1CCCC1', ['9'... |
O=C(Nc1cc(Cl)cc(Cl)c1)c1cc2c([nH]c1=O)CCC2 | {
"ESOL (logS)": -5.216010800000003,
"LogP": 3.4227000000000025,
"Molecular Weight": 323.17900000000014,
"QED": 0.8893910996802239
} | C15H12Cl2N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', '[16*]c1cc2c([nH]c1=O)CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CCC2', ['6', '16']]] |
COc1cc(C(=O)NC(=S)Nc2ccc(Br)c(Cl)c2)cc(OC)c1OC | {
"ESOL (logS)": -8.609156800000004,
"LogP": 4.255100000000003,
"Molecular Weight": 459.74900000000025,
"QED": 0.6514700678636407
} | C17H16BrClN2O4S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]NC(=S)N[5*]', '[16*]c1ccc(Br)c(Cl)c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc(Br)c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[1... |
Cc1ccc(NC(=O)NCCc2cccc(F)c2)cc1-n1cnnn1 | {
"ESOL (logS)": -6.746877,
"LogP": 2.4740200000000003,
"Molecular Weight": 340.362,
"QED": 0.7471526774884948
} | C17H17FN6O | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(F)c1', '[9*]n1cnnn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1ccc(C)c([16*])c1', ['9', '16']]] |
Cc1ccc(C2CC2C(=O)NCC(C)(C)c2ccncc2)s1 | {
"ESOL (logS)": -7.524497400000001,
"LogP": 3.649020000000003,
"Molecular Weight": 314.454,
"QED": 0.9150877209137794
} | C18H22N2OS | ['[14*]c1ccc(C)s1', '[15*]C1CC1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])(C)C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']], ['[14*]c1ccc(C)s1', '[15*]C1CC1[15*]', ['14', '15']]] |
COCCCOC(C)C(=O)Nc1cc(N)ccc1C | {
"ESOL (logS)": -7.5084257999999995,
"LogP": 1.9573199999999995,
"Molecular Weight": 266.341,
"QED": 0.5841903659479267
} | C14H22N2O3 | ['[3*]OC', '[4*]CCC[4*]', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cc(N)ccc1C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc(N)ccc1C', ['5', '16']]] |
CCn1c(COc2cccc(C)c2)nc2ccccc21 | {
"ESOL (logS)": -6.737813400000002,
"LogP": 3.943620000000003,
"Molecular Weight": 266.344,
"QED": 0.7147737098130147
} | C17H18N2O | ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccc(C)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
O=C(O)CCC/C=C\CC1=CCC[C@@H]1NS(=O)(=O)c1ccc2ccccc2c1 | {
"ESOL (logS)": -11.424077400000003,
"LogP": 4.408100000000004,
"Molecular Weight": 399.51200000000017,
"QED": 0.48325991265190466
} | C22H25NO4S | ['[7*]=CCCCC(=O)O', '[7*]=CCC1=CCC[C@@H]1[15*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2ccccc2c1', ['5', '12']], ['[5*]N[5*]', '[7*]=CCC1=CCC[C@@H]1[15*]', ['5', '15']], ['[7*]=CCCCC(=O)O', '[7*]=CCC1=CCC[C@@H]1[15*]', ['7', '7']]] |
COCCCNC(=O)CCc1cc2ccccc2[nH]c1=O | {
"ESOL (logS)": -7.4941933999999994,
"LogP": 1.6133999999999997,
"Molecular Weight": 288.34700000000004,
"QED": 0.7604303248857288
} | C16H20N2O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cc2ccccc2[nH]c1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1cc2ccccc2[nH]c1=O', ['8', '16']]] |
O=S(=O)(NCc1ccccn1)c1cccc(F)c1 | {
"ESOL (logS)": -5.2575374,
"LogP": 1.6992000000000003,
"Molecular Weight": 266.297,
"QED": 0.9159245375000266
} | C12H11FN2O2S | ['[12*]S(=O)(=O)c1cccc(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1NS(C)(=O)=O | {
"ESOL (logS)": -8.1070898,
"LogP": 3.2673000000000005,
"Molecular Weight": 370.4340000000001,
"QED": 0.6916925398672411
} | C18H18N4O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[16*]c1ccccc1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[14*]c1cc([14*])ncn1', '[16*]c1ccccc1', ['14... |
O=c1oc(Cc2ccccc2)nc2ccccc12 | {
"ESOL (logS)": -4.343643600000001,
"LogP": 2.7788000000000013,
"Molecular Weight": 237.258,
"QED": 0.6879248206697163
} | C15H11NO2 | ['[14*]c1nc2ccccc2c(=O)o1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[14*]c1nc2ccccc2c(=O)o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(OC)c(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1.O=C(O)C(=O)O | {
"ESOL (logS)": -8.374405800000002,
"LogP": 1.3243000000000007,
"Molecular Weight": 523.5640000000003,
"QED": 0.451212535273739
} | C23H29N3O9S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O', 'O=C(O)C(=O)O'] | [['[1*]C(C)=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*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ... |
CNc1ccc2nc(C3(C)CC[NH2+]CC3)[nH]c2n1 | {
"ESOL (logS)": -2.8384305999999997,
"LogP": 0.6145,
"Molecular Weight": 246.33799999999997,
"QED": 0.7270664159777326
} | C13H20N5+ | ['[5*]NC', '[14*]c1ccc2nc([14*])[nH]c2n1', '[15*]C1(C)CC[NH2+]CC1'] | [['[5*]NC', '[14*]c1ccc2nc([14*])[nH]c2n1', ['5', '14']], ['[14*]c1ccc2nc([14*])[nH]c2n1', '[15*]C1(C)CC[NH2+]CC1', ['14', '15']]] |
CCN(CC)C(=O)c1ccccc1NC(=O)c1ccccc1Cl | {
"ESOL (logS)": -7.959862000000003,
"LogP": 4.074300000000003,
"Molecular Weight": 330.81500000000005,
"QED": 0.8978206824461171
} | C18H19ClN2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl'... |
Cc1nc(N)nc2ncc(-c3cnc4[nH]nc(NS(=O)(=O)c5ccc(F)cc5F)c4c3)cc12 | {
"ESOL (logS)": -6.825997400000002,
"LogP": 2.9327200000000007,
"Molecular Weight": 468.4490000000002,
"QED": 0.36396794301070323
} | C20H14F2N8O2S | ['[16*]c1cnc2nc(N)nc(C)c2c1', '[14*]c1n[nH]c2ncc([16*])cc12', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1F', ['5', '12']], ['[5*]N[5*]', '[14*]c1n[nH]c2ncc([16*])cc12', ['5', '14']], ['[16*]c1cnc2nc(N)nc(C)c2c1', '[14*]c1n[nH]c2ncc([16*])cc12', ['16', '16']]] |
CC[C@@H](NC(=O)[C@H](C)Sc1ccccn1)c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -9.1205058,
"LogP": 3.7379000000000024,
"Molecular Weight": 345.4240000000001,
"QED": 0.4692773906648988
} | C17H19N3O3S | ['[4*][C@@H]([8*])CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', '[14*]c1ccccn1', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*][C@@H]([8*])CC', '[16*]c1cccc([N+](=O)[O-])c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']]] |
O=C(O)C1(C(O)c2ccccc2)SCCCS1 | {
"ESOL (logS)": -4.834054999999999,
"LogP": 2.3710000000000004,
"Molecular Weight": 270.37499999999994,
"QED": 0.8828211162900943
} | C12H14O3S2 | ['[6*]C(=O)O', '[13*]C1([13*])SCCCS1', '[8*]C([8*])O', '[16*]c1ccccc1'] | [['[6*]C(=O)O', '[13*]C1([13*])SCCCS1', ['6', '13']], ['[8*]C([8*])O', '[13*]C1([13*])SCCCS1', ['8', '13']], ['[8*]C([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(-c2nc(-c3cc([N+](=O)[O-])ccc3C)c(-c3ccccc3)[nH]2)cc1O | {
"ESOL (logS)": -8.931974000000004,
"LogP": 5.3415200000000045,
"Molecular Weight": 401.4220000000001,
"QED": 0.3470670589329176
} | C23H19N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1cc([N+](=O)[O-])ccc1C', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc([16*])c(O)c1', ['14', '16']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1cc([N+](=O)[O-])ccc1C', ['14', '16']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccccc1', ['14', '16']]] |
COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(Cc5ccccc5)CC4)c4ccc(Br)cc43)nc2N)cc(OC)c1OC | {
"ESOL (logS)": -13.719766200000002,
"LogP": 4.680600000000004,
"Molecular Weight": 686.611,
"QED": 0.25386270024840796
} | C34H36BrN7O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C[8*]', '[5*]N1CCN(CN2C(=O)/C(=N\\c3ncc([16*])c(N)n3)c3cc(Br)ccc32)CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN(CN2C(=O)/C(=N\\c3ncc([16*])c(N)n3)c3cc(Br)ccc32)CC1', ['4', '5']], ['[8*]C[8*]', '[16*]c1cc([16*])c([16*]... |
Cc1cnc(N(C)C[C@@H]2CC[NH2+]C2)nc1Cl | {
"ESOL (logS)": -3.5833147999999992,
"LogP": 0.45792,
"Molecular Weight": 241.74599999999995,
"QED": 0.7824801975785004
} | C11H18ClN4+ | ['[14*]c1ncc(C)c(Cl)n1', '[5*]N([5*])C', '[4*]C[8*]', '[15*][C@@H]1CC[NH2+]C1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncc(C)c(Cl)n1', ['5', '14']], ['[4*]C[8*]', '[15*][C@@H]1CC[NH2+]C1', ['8', '15']]] |
COc1ccccc1/C(Br)=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1 | {
"ESOL (logS)": -9.167887200000003,
"LogP": 3.7193000000000023,
"Molecular Weight": 474.3110000000003,
"QED": 0.3908234593310223
} | C21H20BrN3O5 | ['[3*]OC', '[7*]=C(Br)c1ccccc1[16*]', '[1*]C(=O)C(=[7*])N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[1*]C(=O)C(=[7*])N[5*]', ['1', '5']], ['[1*]C(=O)C(=[7*])N[5*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]OC', '[7*]=C(Br)c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', ['6', '16']], ['[7*]=C(Br)c1ccccc1[16*]', '[1*]C(=O)C(=[7*])N[5*]', ['7', '7']]] |
CC(=O)c1c[nH]c(C(=O)Nc2ccc(Oc3ccccc3C#N)cc2)c1 | {
"ESOL (logS)": -7.889375000000001,
"LogP": 4.133580000000002,
"Molecular Weight": 345.35800000000006,
"QED": 0.6796184951657875
} | C20H15N3O3 | ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1C#N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])c[nH]1', ['6', '16']]] |
NC(=O)c1ccc(-n2ccnc2-c2cccc(O)c2)cc1N1CCCC1 | {
"ESOL (logS)": -6.3528372000000015,
"LogP": 2.944000000000001,
"Molecular Weight": 348.4060000000002,
"QED": 0.7591096782975806
} | C20H20N4O2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1ccnc1[14*]', '[16*]c1cccc(O)c1', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1cccc(O)c1', ['14', '16']]] |
CN(C(=O)CCc1ccnn1C)C1CCNCC1 | {
"ESOL (logS)": -4.376898199999999,
"LogP": 0.5630999999999995,
"Molecular Weight": 250.34599999999995,
"QED": 0.8494092070346889
} | C13H22N4O | ['[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[14*]c1ccnn1C', '[15*]C1CCNCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CCNCC1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[14*]c1ccnn1C', ['8', '14']]] |
c1cnc(C2CN3CCC2CC3)cn1 | {
"ESOL (logS)": -2.3654783999999998,
"LogP": 1.2858,
"Molecular Weight": 189.262,
"QED": 0.6662081866437313
} | C11H15N3 | ['[14*]c1cnccn1', '[15*]C1CN2CCC1CC2'] | [['[14*]c1cnccn1', '[15*]C1CN2CCC1CC2', ['14', '15']]] |
CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(OC(F)F)cc2)n1 | {
"ESOL (logS)": -6.924023200000001,
"LogP": 2.3872,
"Molecular Weight": 377.75600000000003,
"QED": 0.8032044406330577
} | C13H10ClF2N3O4S | ['[14*]c1nc(S(C)(=O)=O)ncc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(S(C)(=O)=O)ncc1Cl', ['6', '14']]] |
CC1(C)C[C@@](O)(C[NH2+]Cc2ccc(Cl)cc2)CCO1 | {
"ESOL (logS)": -5.3876084,
"LogP": 1.7235000000000003,
"Molecular Weight": 284.8070000000001,
"QED": 0.8844044351714606
} | C15H23ClNO2+ | ['[15*][C@@]1(O)CCOC(C)(C)C1', '[4*]C[8*]', '[5*][NH2+][5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[15*][C@@]1(O)CCOC(C)(C)C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCOC(=O)C1C(=O)NC(N2CCc3ccccc32)=NC1c1ccccc1 | {
"ESOL (logS)": -5.4641504,
"LogP": 2.4555000000000007,
"Molecular Weight": 363.41700000000003,
"QED": 0.6717088182319805
} | C21H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[13*]C1N=C(N2CCc3ccccc32)NC(=O)C1[15*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[13*]C1N=C(N2CCc3ccccc32)NC(=O)C1[15*]', ['6', '15']], ['[13*]C1N=C(N2CCc3ccccc32)NC(=O)C1[15*]', '[16*]c1ccccc1', ['13', '16']]] |
CC(=O)O[C@H]1CC=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C | {
"ESOL (logS)": -4.0261716000000005,
"LogP": 3.0515000000000017,
"Molecular Weight": 288.34299999999996,
"QED": 0.6958577806881735
} | C17H20O4 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1CC=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C', ['3', '15']]] |
CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1cccc2cnccc12 | {
"ESOL (logS)": -14.553428200000003,
"LogP": 5.270400000000006,
"Molecular Weight": 739.851,
"QED": 0.17266434258258054
} | C38H34FN5O6S2 | ['[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OS(=O)(=O)c1cccc2cnccc12', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', '[12*]S(=O)(=O)c1cccc2cnccc12'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OS(=O)(=O)c1cccc2cnccc12', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccc2cnccc12', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[1... |
NC(=O)c1cc(-c2ccc(F)cc2)c2sc(CN3CCSCC3)cc2n1 | {
"ESOL (logS)": -7.169094000000003,
"LogP": 3.7501000000000024,
"Molecular Weight": 387.50500000000017,
"QED": 0.740698456495002
} | C19H18FN3OS2 | ['[6*]C(N)=O', '[14*]c1cc([16*])c2sc([14*])cc2n1', '[16*]c1ccc(F)cc1', '[4*]C[8*]', '[5*]N1CCSCC1'] | [['[4*]C[8*]', '[5*]N1CCSCC1', ['4', '5']], ['[6*]C(N)=O', '[14*]c1cc([16*])c2sc([14*])cc2n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])c2sc([14*])cc2n1', ['8', '14']], ['[14*]c1cc([16*])c2sc([14*])cc2n1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
COc1cccc2c1OCC[C@@H]2[NH2+]C1CCN(C(=O)OC(C)C)CC1 | {
"ESOL (logS)": -5.954304200000001,
"LogP": 2.0915999999999997,
"Molecular Weight": 349.45100000000014,
"QED": 0.9039955605205943
} | C19H29N2O4+ | ['[3*]OC', '[5*][NH2+][C@H]1CCOc2c([16*])cccc21', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]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', ['3', '4']], ['[3*]OC', '[5*][NH2+][C@H]1CCOc2c([16*])cccc21', ['3', '16']], ['[5*][NH2+][C@H]1CCOc2c([16*])cccc21', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
CCCC(=O)Nc1c(C)nn(C(=O)CCC)c1C | {
"ESOL (logS)": -6.455915200000001,
"LogP": 2.678840000000001,
"Molecular Weight": 251.32999999999993,
"QED": 0.8746273287275815
} | C13H21N3O2 | ['[1*]C(=O)CCC', '[5*]N[5*]', '[16*]c1c(C)nn(C(=O)CCC)c1C'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)nn(C(=O)CCC)c1C', ['5', '16']]] |
O=C(CNc1ncccn1)N1CCc2sccc2C1 | {
"ESOL (logS)": -4.3319508,
"LogP": 1.5349000000000002,
"Molecular Weight": 274.34900000000005,
"QED": 0.9219969394515192
} | C13H14N4OS | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ncccn1', '[5*]N1CCc2sccc2C1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2sccc2C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']]] |
O=C(CNC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)N1CCC1 | {
"ESOL (logS)": -4.5214669999999995,
"LogP": 1.7770999999999997,
"Molecular Weight": 248.36999999999992,
"QED": 0.8254383828448357
} | C15H24N2O | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3', '[5*]N1CCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3', ['5', '15']]] |
C1=C(c2ccco2)C2CCC1N2.O=C(O)/C=C/C(=O)O | {
"ESOL (logS)": -4.2677812,
"LogP": 1.509,
"Molecular Weight": 277.276,
"QED": 0.7240755064603179
} | C14H15NO5 | ['C1=C(c2ccco2)C2CCC1N2', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[7*]=CC(=O)O', '[7*]=CC(=O)O', ['7', '7']]] |
Cl.O=S(=O)(NCCN1CCOCC1)c1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -6.389532,
"LogP": 1.5113999999999996,
"Molecular Weight": 359.25,
"QED": 0.8660897027089481
} | C12H17Cl2FN2O3S | ['Cl', '[12*]S(=O)(=O)c1ccc(F)c(Cl)c1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)c(Cl)c1', ['5', '12']]] |
CCOCC1CCCN(C(=O)CNC(=O)CC)C1 | {
"ESOL (logS)": -6.1015961999999995,
"LogP": 0.7876999999999998,
"Molecular Weight": 256.34599999999995,
"QED": 0.7640414105723615
} | C13H24N2O3 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)CC'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
CN(C)CC1NCCc2cc(O)c(OC(F)(F)F)cc21 | {
"ESOL (logS)": -4.748462999999999,
"LogP": 2.0391999999999992,
"Molecular Weight": 290.285,
"QED": 0.8939701002257697
} | C13H17F3N2O2 | ['[5*]N(C)C', '[4*]CC1NCCc2cc(O)c([16*])cc21', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[4*]CC1NCCc2cc(O)c([16*])cc21', ['3', '16']], ['[4*]CC1NCCc2cc(O)c([16*])cc21', '[5*]N(C)C', ['4', '5']]] |
Cc1cc(NC(=O)CSc2nc(C)nc3ccccc23)on1 | {
"ESOL (logS)": -6.155321200000001,
"LogP": 2.965440000000001,
"Molecular Weight": 314.37000000000006,
"QED": 0.5888012844776427
} | C15H14N4O2S | ['[14*]c1cc(C)no1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)nc2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)no1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nc(C)nc2ccccc12', ['11', '14']]] |
CC(C)NC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -5.890932600000001,
"LogP": 1.9809999999999997,
"Molecular Weight": 339.8230000000001,
"QED": 0.912057675405752
} | C16H22ClN3O3 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']]] |
Cc1cc(-c2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)o2)[nH]n1 | {
"ESOL (logS)": -6.597990200000001,
"LogP": 3.395760000000001,
"Molecular Weight": 331.39700000000005,
"QED": 0.7667523674663334
} | C16H17N3O3S | ['[14*]c1cc(C)n[nH]1', '[12*]S(=O)(=O)c1ccc([14*])o1', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])o1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[14*]c1cc(C)n[nH]1', '[12*]S(=O)(=O)c1ccc([14*])o1', ['14', '14']]] |
O=C(CCCCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)Nc1ccccc1Cl | {
"ESOL (logS)": -11.827181800000004,
"LogP": 5.573400000000005,
"Molecular Weight": 454.8290000000002,
"QED": 0.5293683432546373
} | C22H26Cl3N3O | ['[1*]C(=O)CCCC[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
Nc1ncn(CC(=O)Nc2ccc(Br)cn2)n1 | {
"ESOL (logS)": -3.787714199999999,
"LogP": 0.6564999999999993,
"Molecular Weight": 297.116,
"QED": 0.8666258086840994
} | C9H9BrN6O | ['[9*]n1cnc(N)n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ccc(Br)cn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Br)cn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1cnc(N)n1', ['8', '9']]] |
COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccc(F)cn3)ccc12 | {
"ESOL (logS)": -9.420504800000003,
"LogP": 5.2641000000000036,
"Molecular Weight": 477.4390000000002,
"QED": 0.3966058178397534
} | C22H15F4N3O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[12*]S(=O)(=O)c1ccc2c([14*])nccc2c1', '[5*]N[5*]', '[14*]c1ccc(F)cn1'] | [['[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*]c1ccc(F)cn1', ['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']]] |
Cc1cc(NC(=O)CNc2cccc(S(C)(=O)=O)c2)no1 | {
"ESOL (logS)": -5.835337000000001,
"LogP": 1.43712,
"Molecular Weight": 309.34700000000004,
"QED": 0.8662801729578101
} | C13H15N3O4S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(S(C)(=O)=O)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(S(C)(=O)=O)c1', ['5', '16']]] |
CCCCCCCC(=O)Nc1ccccc1-c1ccccc1 | {
"ESOL (logS)": -11.020779200000003,
"LogP": 5.652600000000005,
"Molecular Weight": 295.42600000000004,
"QED": 0.6260949973294255
} | C20H25NO | ['[1*]C(=O)CCCCCCC', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCCCCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
O=C(NCc1ccc(C(=O)N2CCCC2)cc1)C(O)c1ccccc1 | {
"ESOL (logS)": -6.739735400000001,
"LogP": 2.2724,
"Molecular Weight": 338.407,
"QED": 0.8785961636178309
} | C20H22N2O3 | ['[1*]C(=O)C([8*])O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccccc1C1CC(=O)Nc2c1c(=O)n(C)c1ncnn21 | {
"ESOL (logS)": -4.455505,
"LogP": 1.3007999999999997,
"Molecular Weight": 339.355,
"QED": 0.7766469610995232
} | C17H17N5O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1C1CC(=O)Nc2c1c(=O)n(C)c1ncnn21'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C1CC(=O)Nc2c1c(=O)n(C)c1ncnn21', ['3', '16']]] |
O=C(CCCOc1cccnc1)N1CCOc2ccc(F)cc21 | {
"ESOL (logS)": -7.004597400000001,
"LogP": 2.805300000000001,
"Molecular Weight": 316.332,
"QED": 0.7960530657279037
} | C17H17FN2O3 | ['[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[16*]c1cccnc1', '[5*]N1CCOc2ccc(F)cc21'] | [['[1*]C(=O)CCC[4*]', '[5*]N1CCOc2ccc(F)cc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']]] |
CC(C)c1ccc(C[C@@H](CN)C(=O)N2CCN(c3ncnc4[nH]ccc34)CC2)cc1 | {
"ESOL (logS)": -7.9434358,
"LogP": 2.5475000000000003,
"Molecular Weight": 406.53400000000005,
"QED": 0.656457382540967
} | C23H30N6O | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[1*]C(=O)[C@@H](C[8*])CN', '[5*]N1CCN([5*])CC1', '[14*]c1ncnc2[nH]ccc12'] | [['[1*]C(=O)[C@@H](C[8*])CN', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc2[nH]ccc12', ['5', '14']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)[C@@H](C[8*])CN', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COCCCOc1cc(C)cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c1 | {
"ESOL (logS)": -9.982235000000003,
"LogP": 2.4507200000000005,
"Molecular Weight": 376.49700000000024,
"QED": 0.6710809690298666
} | C21H32N2O4 | ['[3*]OC', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1cc([16*])cc(C)c1', '[4*][C@@H]([8*])C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[13*][C@H]1CNCCO1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc(C)c1', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@H]1C... |
COCCn1ccc(NC(=O)Nc2cccc(OC)c2)n1 | {
"ESOL (logS)": -6.9927256,
"LogP": 2.1821,
"Molecular Weight": 290.32300000000004,
"QED": 0.8545288952717623
} | C14H18N4O3 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1ccc([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8',... |
CC(C)(C)c1cc(=O)[nH]c2cc(NC(=O)c3ccccn3)ccc12 | {
"ESOL (logS)": -5.170483000000001,
"LogP": 3.472900000000001,
"Molecular Weight": 321.38000000000005,
"QED": 0.7586461049355027
} | C19H19N3O2 | ['[8*]C(C)(C)C', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[8*]C(C)(C)C', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', ['8', '16']]] |
COCC1(C(=O)NCCNC(=O)c2ccccc2Cl)CCC1 | {
"ESOL (logS)": -7.965510600000001,
"LogP": 2.002700000000001,
"Molecular Weight": 324.8080000000001,
"QED": 0.7538570273617301
} | C16H21ClN2O3 | ['[3*]OC', '[4*]C[8*]', '[15*]C1([15*])CCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[4*]C... |
CC(C)n1ncc2cc(C(=O)N3CCCC(C(N)=O)C3)cnc21 | {
"ESOL (logS)": -4.4696484,
"LogP": 1.3496999999999997,
"Molecular Weight": 315.377,
"QED": 0.9247156389491572
} | C16H21N5O2 | ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[9*]n1ncc2cc([16*])cnc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', ['8', '9']]] |
NC1=Nc2cccc(Cl)c2CN1 | {
"ESOL (logS)": -1.5114031999999997,
"LogP": 1.3894,
"Molecular Weight": 181.62599999999998,
"QED": 0.6357058258985747
} | C8H8ClN3 | ['NC1=Nc2cccc(Cl)c2CN1'] | [] |
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](S(=O)(=O)CCO)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | {
"ESOL (logS)": -15.729381800000006,
"LogP": 4.79220000000001,
"Molecular Weight": 965.2090000000002,
"QED": 0.18819512837826047
} | C50H76O16S | ['[8*]C(C)CC', '[13*][C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\\C)[C@@H]([15*])[C@@H](C)/C=C/C=C3\\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2', '[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([15*])[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@H](S(=O)(=O)CCO)[C@H](C)O1', '[3*]OC'] | [['[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@@H]([15*])[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1C[C@H]([15*])[C@H](S(=O)(=O)CCO)[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\\C)[C@@H]([15*])[C@@H](C)/C=C/C=C3\\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2', ... |
CC1(C)Oc2ccc(C#N)cc2[C@H](N(Cc2ccco2)c2ccccc2)[C@H]1O | {
"ESOL (logS)": -7.517108400000003,
"LogP": 4.431080000000005,
"Molecular Weight": 374.44000000000005,
"QED": 0.7314619359168796
} | C23H22N2O3 | ['[5*]N([5*])[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O', '[4*]C[8*]', '[14*]c1ccco1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N([5*])[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O', ['4', '5']], ['[5*]N([5*])[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
O=C(NCc1ccc(F)cc1F)c1cc(-c2ccc(F)cc2)[nH]n1 | {
"ESOL (logS)": -6.7471614,
"LogP": 3.424000000000002,
"Molecular Weight": 331.29699999999997,
"QED": 0.7694862352707351
} | C17H12F3N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1F', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1nn(C)c(C)c1C(=O)Nc1cccc(OCc2cccnc2)c1 | {
"ESOL (logS)": -7.285490200000002,
"LogP": 3.2632400000000015,
"Molecular Weight": 336.39500000000004,
"QED": 0.7762887096450175
} | C19H20N4O2 | ['[16*]c1c(C)nn(C)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[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*]c1c(C)nn(C)c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC(C)CNC(=O)CS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -5.6355768,
"LogP": 1.2324999999999997,
"Molecular Weight": 255.339,
"QED": 0.8604723205900062
} | C12H17NO3S | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1ccccc1'] | [['[1*]C(=O)CS(=O)(=O)c1ccccc1', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']]] |
COCCSc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1 | {
"ESOL (logS)": -11.929309600000003,
"LogP": 4.3327000000000035,
"Molecular Weight": 379.9530000000001,
"QED": 0.47583956962595547
} | C20H26ClNO2S | ['[3*]OC', '[4*]CC[4*]', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[4*]C(C)C[8*]', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1cccc(Cl)c1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C(C)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ... |
CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1.Cl | {
"ESOL (logS)": -11.5664014,
"LogP": 3.140799999999999,
"Molecular Weight": 583.1770000000001,
"QED": 0.3354067009416351
} | C31H43ClN6O3 | ['[6*]C(=O)N(C)N(C)C', '[5*]N1CCCC([15*])([15*])C1', '[8*]C[8*]', '[16*]c1ccccc1', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)C(C)(C)N', 'Cl'] | [['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N1CCCC([15*])([15*])C1', ['1', '5']], ['[1*]C(=O)C(C)(C)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)N(C)N(C)C', '[5*]N1CCCC([15*])([15*])C1', ['6', '15']], ['[8*]C[8*]', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]C[8*]', '[1... |
COc1ccc(OC)c(COc2cc(NC(=O)c3cccc(Br)c3)ccc2S(N)(=O)=O)c1 | {
"ESOL (logS)": -10.949961800000002,
"LogP": 3.945000000000002,
"Molecular Weight": 521.3890000000001,
"QED": 0.46395034702390187
} | C22H21BrN2O6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(S(N)(=O)=O)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(S(N)(=O)=O)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)c([16*])c1', ['5', '16... |
CC(=O)Oc1ccc(/C=N/NC(=O)c2ccc(CN3CCCC(OC(C)=O)C3)cc2)cc1 | {
"ESOL (logS)": -9.033554200000003,
"LogP": 2.9033000000000015,
"Molecular Weight": 437.49600000000027,
"QED": 0.30963528486299946
} | C24H27N3O5 | ['[1*]C(C)=O', '[3*]O[3*]', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[5*]N1CCCC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[6*]C(=O)N/N=C/c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[6*]C(=O)N/N=C/c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['6', '16']], [... |
Cc1nn(C)c2ncc(NC(=O)N(C)Cc3ccccc3Cl)cc12 | {
"ESOL (logS)": -6.125904200000002,
"LogP": 3.594020000000002,
"Molecular Weight": 343.81800000000004,
"QED": 0.7899980967809557
} | C17H18ClN5O | ['[16*]c1cnc2c(c1)c(C)nn2C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1cnc2c(c1)c(C)nn2C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC(=O)N1CCC(C(=O)N2CC=C(c3ccc(C)cc3)CC2)CC1 | {
"ESOL (logS)": -5.019536600000002,
"LogP": 2.869220000000001,
"Molecular Weight": 326.44000000000017,
"QED": 0.8383394177255159
} | C20H26N2O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CC=C(c2ccc(C)cc2)CC1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC=C(c2ccc(C)cc2)CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
C=Cc1ccc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1 | {
"ESOL (logS)": -10.882368200000002,
"LogP": 2.5600000000000005,
"Molecular Weight": 412.51100000000014,
"QED": 0.4512031537115442
} | C22H24N2O4S | ['[16*]c1ccc(C=C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])CCS', '[5*]N[5*]', '[4*][C@H](C[8*])C(=O)O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCS', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C=C)cc1', ['6', '16']], ['[4*][C@H](C[8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc(S(=O)(=O)N[C@@H](CNC(=O)C[C@H]2C[C@H](c3ccc(C(=N)N)cc3)N(C)O2)C(=O)O)c1.Cl | {
"ESOL (logS)": -10.625145100000003,
"LogP": 1.3156900000000018,
"Molecular Weight": 540.0420000000003,
"QED": 0.22165393482755835
} | C23H30ClN5O6S | ['[12*]S(=O)(=O)c1cccc(C)c1', '[5*]N[5*]', '[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[13*][C@H]1C[C@H]([13*])N(C)O1', '[16*]c1ccc(C(=N)N)cc1', 'Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C)c1', ['5', '12']], ['[1*]C(=O)C[8*]', '[13*][C@H]1C[C@H]([13*])N(C)O1', ['8', '13']], ['[13*][C@H]1C[C@H]([13*])N(C)O1', '[16*]c1c... |
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