smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CSCCC1NC(=O)N(C(C)C(=O)Nc2cc(Cl)cc(Cl)c2)C1=O | {
"ESOL (logS)": -8.1899674,
"LogP": 2.993900000000001,
"Molecular Weight": 390.2920000000001,
"QED": 0.7324469738660951
} | C15H17Cl2N3O3S | ['[11*]SC', '[4*]CC[8*]', '[10*]N1C(=O)NC([13*])C1=O', '[1*]C(=O)C([8*])C', '[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[11*]SC', ['4', '11']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[10*]N1C(=O)NC([13*])C1=O', ['8', '10']], ['[4*]CC[8*]', '[10*]N1C(=O)NC([13*])C1=O', ['8', '13']]] |
COc1ccc(NC(=O)CC2COc3ccccc3O2)c(OC)c1 | {
"ESOL (logS)": -6.995594400000002,
"LogP": 2.8724000000000007,
"Molecular Weight": 329.3520000000001,
"QED": 0.9135471608687671
} | C18H19NO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[13*]C1COc2ccccc2O1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[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(=O)C[8*]', '[13*]C1COc2ccccc2O1', ['8', '13']]] |
COc1ccc(CCNS(=O)(=O)c2ccccc2N)cc1OC | {
"ESOL (logS)": -7.782170600000001,
"LogP": 1.807,
"Molecular Weight": 336.4130000000001,
"QED": 0.7526078484210552
} | C16H20N2O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1N', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1N', ['5', '12']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)c(C)c(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O | {
"ESOL (logS)": -20.06858660000001,
"LogP": 6.307120000000008,
"Molecular Weight": 839.8550000000005,
"QED": 0.08362121038090368
} | C44H46F5N3O8 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[1*]C(=O)C[8*]', '[9*]n1c([14*])c(C)c(=O)c2ccccc21', '[8*]CC[8*]', '[16*]c1cccc(F)c1F', 'O=C(O)C(O)C(O)C(=O)O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])c(C)c(=O... |
O=C(NCCCN1CCOCC1)Nc1ccc(Cn2cccn2)cc1 | {
"ESOL (logS)": -7.805648199999999,
"LogP": 1.775199999999999,
"Molecular Weight": 343.43100000000004,
"QED": 0.7519132781577961
} | C18H25N5O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]... |
COc1nn(C)c2c1CCCN(S(=O)(=O)Cc1ccccc1)C2 | {
"ESOL (logS)": -5.6250067999999995,
"LogP": 1.7068999999999999,
"Molecular Weight": 335.42900000000003,
"QED": 0.85310150255603
} | C16H21N3O3S | ['[3*]OC', '[5*]N1CCCc2c([14*])nn(C)c2C1', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[3*]OC', '[5*]N1CCCc2c([14*])nn(C)c2C1', ['3', '14']], ['[5*]N1CCCc2c([14*])nn(C)c2C1', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)c1nn(-c2ccccc2Cl)c(N)c1Br | {
"ESOL (logS)": -5.7201682,
"LogP": 3.0471000000000004,
"Molecular Weight": 344.596,
"QED": 0.8688663679745885
} | C12H11BrClN3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c(Br)c1N', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(Br)c1N', ['6', '14']], ['[9*]n1nc([14*])c(Br)c1N', '[16*]c1ccccc1Cl', ['9', '16']]] |
CC(=O)NC[C@H]1CN(c2ccc(C(=O)CBr)cc2)C(=O)O1 | {
"ESOL (logS)": -6.499230600000001,
"LogP": 1.7255,
"Molecular Weight": 355.18800000000005,
"QED": 0.6447870011113953
} | C14H15BrN2O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])cc1', '[6*]C(=O)CBr'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)CBr', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CCN(C)[C@H]1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)C1 | {
"ESOL (logS)": -7.396455000000003,
"LogP": 5.114400000000005,
"Molecular Weight": 372.9650000000001,
"QED": 0.7383199764009988
} | C21H25ClN2S | ['[4*]CC', '[5*]N([5*])C', '[15*][C@H]1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)C1'] | [['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[15*][C@H]1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)C1', ['5', '15']]] |
Oc1nc(CN2CCN(c3ccccc3Cl)CC2)nc2ccsc12 | {
"ESOL (logS)": -5.9600690000000025,
"LogP": 3.3725000000000023,
"Molecular Weight": 360.8700000000001,
"QED": 0.77566393726309
} | C17H17ClN4OS | ['[14*]c1nc(O)c2sccc2n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc(O)c2sccc2n1', ['8', '14']]] |
COc1cc(-c2c(C(=O)c3ccccc3)[nH]c3[nH]cnc(=O)c23)cc(OC)c1OC | {
"ESOL (logS)": -8.265792000000001,
"LogP": 3.1750000000000007,
"Molecular Weight": 405.41000000000025,
"QED": 0.4774076937396464
} | C22H19N3O5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1[nH]c2[nH]cnc(=O)c2c1[16*]', '[6*]C([6*])=O', '[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']], ['[6*]C([6*])=O', '[14*]c1[nH]c2[nH]cnc(=O)c2c1[16*]', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[16*]c1cc(... |
O=C(c1cc(Br)c(Br)[nH]1)c1cc(Cl)cc(Cl)c1O | {
"ESOL (logS)": -6.635409000000003,
"LogP": 4.783100000000002,
"Molecular Weight": 413.8800000000001,
"QED": 0.6957719231565377
} | C11H5Br2Cl2NO2 | ['[6*]C([6*])=O', '[14*]c1cc(Br)c(Br)[nH]1', '[16*]c1cc(Cl)cc(Cl)c1O'] | [['[6*]C([6*])=O', '[14*]c1cc(Br)c(Br)[nH]1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1cc(Cl)cc(Cl)c1O', ['6', '16']]] |
CCN(C(C)=O)c1nc(Cn2nnc(-c3ccc(C)cc3)n2)cs1 | {
"ESOL (logS)": -6.7925092000000005,
"LogP": 2.5261200000000006,
"Molecular Weight": 342.428,
"QED": 0.7119346678053826
} | C16H18N6OS | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(C)=O', '[14*]c1csc([14*])n1', '[8*]C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1[nH]c(C)c(-c2ccc(Oc3ccccc3)cc2)c(=O)c1Br | {
"ESOL (logS)": -7.442055400000003,
"LogP": 5.213540000000004,
"Molecular Weight": 370.24600000000004,
"QED": 0.6874686533570943
} | C19H16BrNO2 | ['[16*]c1c(C)[nH]c(C)c(Br)c1=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[16*]c1c(C)[nH]c(C)c(Br)c1=O', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
CC(C(=O)N1CCCN(c2nccs2)CC1)n1ccnc1 | {
"ESOL (logS)": -4.590408399999999,
"LogP": 1.6394999999999997,
"Molecular Weight": 305.40700000000004,
"QED": 0.8648747742002437
} | C14H19N5OS | ['[1*]C(=O)C([8*])C', '[5*]N1CCCN([5*])CC1', '[14*]c1nccs1', '[9*]n1ccnc1'] | [['[1*]C(=O)C([8*])C', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[14*]c1nccs1', ['5', '14']], ['[1*]C(=O)C([8*])C', '[9*]n1ccnc1', ['8', '9']]] |
O=C(CSc1nc2ccccc2c(=O)n1C1CC1)NCc1ccccc1 | {
"ESOL (logS)": -8.1279766,
"LogP": 3.1399000000000017,
"Molecular Weight": 365.4580000000001,
"QED": 0.5383846440114884
} | C20H19N3O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', '[15*]C1CC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1c([14*])nc2ccccc2c1=O', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
CC(=O)c1ccc(OCC(=O)NCCc2cccc(F)c2)cc1 | {
"ESOL (logS)": -8.4537128,
"LogP": 2.766000000000001,
"Molecular Weight": 315.344,
"QED": 0.7994256874211404
} | C18H18FNO3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CN(C(=O)COC(=O)C1CC2C=CC1C2)C1CCCCC1 | {
"ESOL (logS)": -6.0043512,
"LogP": 2.5329000000000006,
"Molecular Weight": 291.3910000000001,
"QED": 0.5904779733029829
} | C17H25NO3 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC2C=CC1C2', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CC2C=CC1C2', ['6', '15']]] |
Nc1nc(N)c2nn(C3O[C@H](CO)[C@@H](O)[C@H]3O)nc2n1 | {
"ESOL (logS)": -0.12837360000000064,
"LogP": -3.0027999999999992,
"Molecular Weight": 283.24800000000005,
"QED": 0.38089617254340524
} | C9H13N7O4 | ['[9*]n1nc2nc(N)nc(N)c2n1', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1nc2nc(N)nc(N)c2n1', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCC#CCC[C@@H]3C[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@]4(C)[C@H]3O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O | {
"ESOL (logS)": -13.137052600000004,
"LogP": 5.984100000000007,
"Molecular Weight": 882.1080000000002,
"QED": 0.10670300612035939
} | C51H67N3O10 | ['[3*]OC', '[5*]NC1=C2C[C@@H](C)C[C@H]([15*])[C@H](O)[C@@H](C)/C=C(\\C)[C@H]([15*])[C@@H]([15*])/C=C\\C=C(/C)C(=O)NC(=CC1=O)C2=O', '[4*]CC#CCC[8*]', '[15*][C@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O', '[3*]OC', '[3*]O[3*]', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[5*]NC1=C2C[C@@H](C)C[C@H]([15*])[C@H](O)[C@@H](C)/C=C(\\C)[C@H]([15*])[C@@H]([15*])/C=C\\C=C(/C)C(=O)NC(=CC1=O)C2=O', ['3', '15']], ['[3*]OC', '[5*]NC1=C2C[C@@H](C)C[C@H]([15*])[C@H](O)[C@@H](C)/C=C(\\C)[C@H]([15*])[C@@H]([15*])/C=C\\C=C(/C)C(=O)NC(=CC1=O)C2=O', ['... |
CC(CC(=O)c1ccccc1)NC(=O)c1scnc1C1CC1 | {
"ESOL (logS)": -8.048776,
"LogP": 3.411800000000002,
"Molecular Weight": 314.4100000000001,
"QED": 0.831248390548178
} | C17H18N2O2S | ['[4*]C(C)CC([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[4*]C(C)CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
O=S1(=O)CCC(NCCn2cncc2-c2ccc3c(c2)CCCO3)C1 | {
"ESOL (logS)": -6.359729400000002,
"LogP": 1.6518000000000002,
"Molecular Weight": 361.4670000000002,
"QED": 0.8766442903949819
} | C18H23N3O3S | ['[15*]C1CCS(=O)(=O)C1', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cncc1[14*]', '[16*]c1ccc2c(c1)CCCO2'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCS(=O)(=O)C1', ['5', '15']], ['[4*]CC[8*]', '[9*]n1cncc1[14*]', ['8', '9']], ['[9*]n1cncc1[14*]', '[16*]c1ccc2c(c1)CCCO2', ['14', '16']]] |
CCC(C)CCCCC(=O)N[C@@H](CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@@H](C(=O)N[C@@H](CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@H]1CCNC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])NC(=O)[C@H](CCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN... | {
"ESOL (logS)": -42.9484474,
"LogP": 2.634399999999997,
"Molecular Weight": 1867.8670000000006,
"QED": 0.015126712132579077
} | C80H106N24O29 | ['[1*]C(=O)CCCCC(C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]', '[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O... | [['[1*]C(=O)CCCCC(C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[... |
CCSc1cccc(C(=O)Nc2nc(C)c(C(C)=O)s2)c1 | {
"ESOL (logS)": -7.662326400000001,
"LogP": 4.0184200000000025,
"Molecular Weight": 320.439,
"QED": 0.66755919048373
} | C15H16N2O2S2 | ['[4*]CC', '[11*]S[11*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[6*]C(C)=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[11*]S[11*]', '[16*]c1cccc([16*])c1', ['11', '16']]] |
CC(C)c1cnc(CN2CCc3cc(C(=O)N(C)C)ccc32)o1 | {
"ESOL (logS)": -6.408461200000001,
"LogP": 3.0625000000000018,
"Molecular Weight": 313.401,
"QED": 0.8702459588106102
} | C18H23N3O2 | ['[8*]C(C)C', '[14*]c1cnc([14*])o1', '[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc21', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['6', '16']], ['[8*]C(C)C', '[14*]c1cnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']]] |
CC(C)c1nc(CSc2ncc(C#N)c(N)n2)cs1 | {
"ESOL (logS)": -5.8443994,
"LogP": 2.8026800000000005,
"Molecular Weight": 291.405,
"QED": 0.6879963528975136
} | C12H13N5S2 | ['[8*]C(C)C', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ncc(C#N)c(N)n1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ncc(C#N)c(N)n1', ['11', '14']]] |
Cc1ccc(SCCC(=O)Nc2ccc(F)cc2)nc1 | {
"ESOL (logS)": -7.3757632000000015,
"LogP": 3.6500200000000014,
"Molecular Weight": 290.363,
"QED": 0.854648953934954
} | C15H15FN2OS | ['[14*]c1ccc(C)cn1', '[11*]S[11*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ccc(C)cn1', ['11', '14']]] |
C[C@@H]([NH2+][C@@H]1CC=CCC1)c1ccc(N2CCOC2=O)cc1 | {
"ESOL (logS)": -5.8808436,
"LogP": 2.3763000000000005,
"Molecular Weight": 287.383,
"QED": 0.8642572454593546
} | C17H23N2O2+ | ['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', '[15*][C@@H]1CC=CCC1', '[16*]c1ccc([16*])cc1', '[10*]N1CCOC1=O'] | [['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@@H]1CC=CCC1', ['5', '15']], ['[4*][C@@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCOC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CCCCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C | {
"ESOL (logS)": -8.140778000000003,
"LogP": 4.341300000000003,
"Molecular Weight": 375.44500000000005,
"QED": 0.4916087918418847
} | C14H16F3N5S2 | ['[4*]CCCC', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[14*]c1cc2c([14*])nn(C)c2s1', '[8*]C(F)(F)F'] | [['[4*]CCCC', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[14*]c1cc2c([14*])nn(C)c2s1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[14*]c1cc2c([14*])nn(C)c2s1', ['14', '14']]] |
COc1ccc(OCc2nc3cc(F)ccc3o2)c(C(N)=O)c1 | {
"ESOL (logS)": -6.7766276,
"LogP": 2.6533999999999995,
"Molecular Weight": 316.28800000000007,
"QED": 0.7815716088095231
} | C16H13FN2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2cc(F)ccc2o1', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2cc(F)ccc2o1', ['8', '14']]] |
CC(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1 | {
"ESOL (logS)": -5.4791628,
"LogP": 3.2057200000000012,
"Molecular Weight": 268.316,
"QED": 0.8976481601342097
} | C16H16N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']]] |
CNC(=O)c1ccc(NC(=O)NC(C)c2ccncc2)cc1 | {
"ESOL (logS)": -5.7178022,
"LogP": 2.3239,
"Molecular Weight": 298.346,
"QED": 0.8097498580182029
} | C16H18N4O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8',... |
COC(=O)c1ccc(NCc2cnc(C)s2)c(F)c1 | {
"ESOL (logS)": -6.025280400000001,
"LogP": 2.989320000000001,
"Molecular Weight": 280.324,
"QED": 0.8747271920940928
} | C13H13FN2O2S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc(C)s1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
O=C(CCN1CCN(c2ncccn2)CC1)c1ccccc1 | {
"ESOL (logS)": -6.2266268,
"LogP": 1.8715999999999997,
"Molecular Weight": 296.374,
"QED": 0.7884466293777449
} | C17H20N4O | ['[4*]CCC([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', '[16*]c1ccccc1'] | [['[4*]CCC([6*])=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[4*]CCC([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
O=c1c(S(=O)(=O)c2ccc(Cl)cc2)cn(Cc2ccccc2)c2ccc(F)cc12 | {
"ESOL (logS)": -8.134193800000002,
"LogP": 4.675100000000003,
"Molecular Weight": 427.8840000000001,
"QED": 0.4750493542220157
} | C22H15ClFNO3S | ['[9*]n1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)ccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)c1ccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2cccc(Cl)c2C)cc1 | {
"ESOL (logS)": -12.591218600000003,
"LogP": 5.9787200000000045,
"Molecular Weight": 536.8750000000001,
"QED": 0.3323690678075115
} | C24H23BrClNO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1', '[12*]S(=O)(=O)c1cccc(Cl)c1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc(Cl)c1C', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc... |
C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NC1CCSCC1 | {
"ESOL (logS)": -7.449260400000003,
"LogP": 2.777400000000001,
"Molecular Weight": 401.5320000000002,
"QED": 0.8237221614626475
} | C21H27N3O3S | ['[10*]N1C(=O)c2ccccc2N2C(=O)CC[C@@]12C', '[1*]C(=O)CCC[8*]', '[5*]N[5*]', '[15*]C1CCSCC1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCSCC1', ['5', '15']], ['[1*]C(=O)CCC[8*]', '[10*]N1C(=O)c2ccccc2N2C(=O)CC[C@@]12C', ['8', '10']]] |
FC(F)(F)c1ccc(Oc2ccc(Cl)cc2Br)nc1 | {
"ESOL (logS)": -6.718147400000001,
"LogP": 5.308600000000001,
"Molecular Weight": 352.537,
"QED": 0.7306635569570487
} | C12H6BrClF3NO | ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1Br'] | [['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1Br', ['3', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
O=C(c1ccncc1)N1CCC(Nc2ccc3cc[nH]c3n2)CC1 | {
"ESOL (logS)": -5.341578800000001,
"LogP": 2.6746000000000008,
"Molecular Weight": 321.38400000000007,
"QED": 0.7776462111209357
} | C18H19N5O | ['[1*]C([6*])=O', '[16*]c1ccncc1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[14*]c1ccc2cc[nH]c2n1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc2cc[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']]] |
CSc1cc(C(=O)N2Cc3ccccc3CC2C(N)=O)ccn1 | {
"ESOL (logS)": -4.9291528,
"LogP": 1.8558999999999999,
"Molecular Weight": 327.40900000000005,
"QED": 0.8730982983913859
} | C17H17N3O2S | ['[11*]SC', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1Cc2ccccc2CC1[13*]', ['1', '5']], ['[6*]C(N)=O', '[5*]N1Cc2ccccc2CC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[11*]SC', '[14*]c1cc([16*])ccn1', ['11', '14']]] |
Cc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCCO2)[nH]1 | {
"ESOL (logS)": -8.272342000000004,
"LogP": 4.831520000000004,
"Molecular Weight": 455.5620000000003,
"QED": 0.6078770462060379
} | C27H29N5O2 | ['[14*]c1nnc(C)[nH]1', '[16*]c1cc([16*])c(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1ccc(C#N)cc1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', ['6', '16']], ['[13*]C1CCCO1', '[16*]c1cc([16*])c(C)cc1[16*]', ['13', '16']], ['[14*]c1nnc(C)[nH]1', '[16*]c1cc([16*])c(C)cc1[16*]', ['14', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc(C#N)cc1', ['15', '16']]] |
C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1 | {
"ESOL (logS)": -5.584314200000001,
"LogP": 2.774020000000001,
"Molecular Weight": 382.36800000000005,
"QED": 0.6108341290548576
} | C21H18O7 | ['[7*]=CC', '[7*]=CC1=CC2=CC(=O)[C@]([15*])(C)C(=O)C2=CO1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c(C)cc(O)cc1O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[7*]=CC1=CC2=CC(=O)[C@]([15*])(C)C(=O)C2=CO1', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(O)cc1O', ['6', '16']], ['[7*]=CC', '[7*]=CC1=CC2=CC(=O)[C@]([15*])(C)C(=O)C2=CO1', ['7', '7']]] |
CCn1nc(C(=O)NCc2cccs2)c(=O)c2cc(F)ccc21 | {
"ESOL (logS)": -6.0631164,
"LogP": 2.5470000000000006,
"Molecular Weight": 331.372,
"QED": 0.7989557221749661
} | C16H14FN3O2S | ['[8*]CC', '[9*]n1nc([14*])c(=O)c2cc(F)ccc21', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(=O)c2cc(F)ccc21', ['6', '14']], ['[8*]CC', '[9*]n1nc([14*])c(=O)c2cc(F)ccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1nc(CN2CCOC(c3ccccc3)C2)c2ccccn12 | {
"ESOL (logS)": -5.728080000000001,
"LogP": 3.2162200000000016,
"Molecular Weight": 307.39700000000005,
"QED": 0.7439869528132231
} | C19H21N3O | ['[14*]c1nc(C)n2ccccc12', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)n2ccccc12', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccccc1', ['13', '16']]] |
COc1cccc(C(C#N)CC(=O)NC2CCCC2)c1 | {
"ESOL (logS)": -6.697864000000001,
"LogP": 2.7512800000000013,
"Molecular Weight": 272.34799999999996,
"QED": 0.8961103294890894
} | C16H20N2O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)CC([8*])C#N', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CC([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)CC([8*])C#N', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)NCCCN3CC(C)CC(C)C3)CC2)s1 | {
"ESOL (logS)": -9.632922400000005,
"LogP": 3.6462400000000024,
"Molecular Weight": 458.6760000000004,
"QED": 0.6418317043888349
} | C24H38N6OS | ['[9*]n1c(C)ccc1C', '[14*]c1nnc([14*])s1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CC(C)CC(C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CC(C)CC(C)C1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[9*]n1c(C)ccc1C', '[14*]c1nnc([14*])s1', ['9', '14']]] |
Cc1cc(CNc2cccc(S(=O)(=O)N3CCCC3)c2)no1 | {
"ESOL (logS)": -6.635853000000002,
"LogP": 2.379620000000001,
"Molecular Weight": 321.4020000000001,
"QED": 0.9148534091451731
} | C15H19N3O3S | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']]] |
CCc1ccc(CN(Cc2cccnc2)C(=O)C(C)NC(N)=O)cc1 | {
"ESOL (logS)": -8.2052954,
"LogP": 2.2296000000000005,
"Molecular Weight": 340.4270000000001,
"QED": 0.8099177911117086
} | C19H24N4O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1... |
CNC(=O)c1ccc(CN(C)c2cccc(-c3ccccn3)n2)cc1 | {
"ESOL (logS)": -7.248871400000001,
"LogP": 3.1396000000000024,
"Molecular Weight": 332.407,
"QED": 0.7796977064972607
} | C20H20N4O | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[14*]c1cccc([14*])n1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cccc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
COc1ccc2nc(S[C@H](C)C(=O)N3C[C@@H](C)C[C@@H](C)C3)[nH]c2c1 | {
"ESOL (logS)": -6.865058800000002,
"LogP": 3.556600000000002,
"Molecular Weight": 347.4840000000001,
"QED": 0.8593799529295475
} | C18H25N3O2S | ['[3*]OC', '[14*]c1nc2ccc([16*])cc2[nH]1', '[11*]S[11*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N1C[C@H](C)C[C@H](C)C1'] | [['[1*]C(=O)[C@H]([4*])C', '[5*]N1C[C@H](C)C[C@H](C)C1', ['1', '5']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2[nH]1', ['3', '16']], ['[1*]C(=O)[C@H]([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['11', '14']]] |
O=C(Nc1ccc(F)cc1)c1c(O)cc(-c2ccccc2)oc1=O | {
"ESOL (logS)": -5.825223000000002,
"LogP": 3.403800000000002,
"Molecular Weight": 325.2950000000001,
"QED": 0.7732788793943312
} | C18H12FNO4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[14*]c1cc(O)c([16*])c(=O)o1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(O)c([16*])c(=O)o1', ['6', '16']], ['[14*]c1cc(O)c([16*])c(=O)o1', '[16*]c1ccccc1', ['14', '16']]] |
CCO[C@@H]1OC(=O)[C@@](C)(C(C)=O)[C@@H]1C | {
"ESOL (logS)": -3.753886799999999,
"LogP": 1.1371999999999998,
"Molecular Weight": 200.23399999999998,
"QED": 0.5060412870603118
} | C10H16O4 | ['[4*]CC', '[3*]O[3*]', '[13*][C@@H]1OC(=O)[C@]([15*])(C)[C@@H]1C', '[6*]C(C)=O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1OC(=O)[C@]([15*])(C)[C@@H]1C', ['3', '13']], ['[6*]C(C)=O', '[13*][C@@H]1OC(=O)[C@]([15*])(C)[C@@H]1C', ['6', '15']]] |
CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OC[C@@H](C)Cc3ccc(Cl)cc3)ccc21 | {
"ESOL (logS)": -11.584125600000004,
"LogP": 5.333700000000006,
"Molecular Weight": 439.9830000000001,
"QED": 0.6032161734469987
} | C26H30ClNO3 | ['[4*]CC1=C(C)c2ccc([16*])cc2CC1', '[5*]N1CC([15*])C1', '[6*]C(=O)O', '[3*]O[3*]', '[4*]C[C@@H](C)C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[C@@H](C)C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC1=C(C)c2ccc([16*])cc2CC1', ['3', '16']], ['[4*]CC1=C(C)c2ccc([16*])cc2CC1', '[5*]N1CC([15*])C1', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CC([15*])C1', ['6', '15']], ['[4*]C[C@@H](C)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)OCCn3ccnc3[N+](=O)[O-])[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C | {
"ESOL (logS)": -18.8135992,
"LogP": 4.701500000000006,
"Molecular Weight": 1037.0409999999997,
"QED": 0.04777038519923935
} | C53H56N4O18 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H]([15*])C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C[C@@H]2O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(=O)[C@H]([4*])[C@@H]([4*])[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]CC[8*... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '... |
O=C(NCCn1ncccc1=O)c1cccc(Cl)c1 | {
"ESOL (logS)": -5.0276292,
"LogP": 1.3266999999999993,
"Molecular Weight": 277.711,
"QED": 0.9168405873392227
} | C13H12ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ncccc1=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[4*]CC[8*]', '[9*]n1ncccc1=O', ['8', '9']]] |
CCN(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C | {
"ESOL (logS)": -7.4534856000000005,
"LogP": 1.7083000000000002,
"Molecular Weight": 391.4930000000002,
"QED": 0.7515675515562741
} | C19H25N3O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1)[C@@H](C)C(=O)O)C(=O)NCCC(CCCCCCC)OC(=O)CCCCCCCCCCC | {
"ESOL (logS)": -46.349428599999996,
"LogP": 10.275399999999994,
"Molecular Weight": 1039.342999999999,
"QED": 0.018239380093154935
} | C54H95N4O13P | ['[1*]C(=O)CCCCCCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[3*]OP(=O)(O)O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)C(=O)O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[4*]CCC([4*])CCCCCCC', '[3*]O[3*]', '[1*]C(=O)CCCCCCCCCCC'] | [['[1*]C(=O)CCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)C(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O)O[3*]', '[1*]C(=O)[C@@H]([4*])C... |
CCCCN(CCCC)CC(O)COc1ccc2c(c1)CCCN2Cc1ccccc1 | {
"ESOL (logS)": -15.089918800000003,
"LogP": 5.281300000000005,
"Molecular Weight": 424.6290000000002,
"QED": 0.47443169490095055
} | C27H40N2O2 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[5*]N1CCCc2cc([16*])ccc21', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCCc2cc([16*])ccc21', ['3', '16']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCc2cc([16*])ccc21', ['4', '5']], ['[4*]C[8*]', '[16*]... |
Cc1cc(C)cc(Nc2nccc(-n3cc(CN4CCC(O)CC4)c(C)n3)n2)c1 | {
"ESOL (logS)": -7.4508952000000015,
"LogP": 3.287860000000001,
"Molecular Weight": 392.5070000000002,
"QED": 0.6936840188989252
} | C22H28N6O | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[9*]n1cc([16*])c(C)n1', '[4*]C[8*]', '[5*]N1CCC(O)CC1'] | [['[4*]C[8*]', '[5*]N1CCC(O)CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[4*]C[8*]', '[9*]n1cc([16*])c(C)n1', ['8', '16']], ['[9*]n1cc([16*])c(C)n1', '[14*]c1ccnc([14*])n1', ['9', '14']]] |
CC(=O)c1ccc2c(c1)N(CCN1CCOCC1)CC(C)O2 | {
"ESOL (logS)": -5.496699,
"LogP": 1.8087,
"Molecular Weight": 304.39,
"QED": 0.7936989575935415
} | C17H24N2O3 | ['[6*]C(C)=O', '[5*]N1CC(C)Oc2ccc([16*])cc21', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[4*]CC[4*]', '[5*]N1CC(C)Oc2ccc([16*])cc21', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(C)=O', '[5*]N1CC(C)Oc2ccc([16*])cc21', ['6', '16']]] |
O=C(Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1CC(=O)C(=O)Nc1cc(Cl)ccc1Cl)C(=O)Nc1cc(Cl)ccc1Cl | {
"ESOL (logS)": -14.013725600000003,
"LogP": 5.617200000000002,
"Molecular Weight": 628.2080000000001,
"QED": 0.1650854493135907
} | C24H14Cl4N4O8 | ['[1*]C(=O)C(=O)C[8*]', '[16*]c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1[16*]', '[1*]C(=O)C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C(=O)C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1Cl', ['5', '16']], ['[1*]C(=O)C(=O)C[8*]', '[16*]c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1[16*]', ['8', '16']], ['[1*]C(=O)C(=O)C[8*]', '[16*... |
CC(C)CCn1c(NC2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C | {
"ESOL (logS)": -6.474123199999999,
"LogP": 2.2139999999999995,
"Molecular Weight": 333.436,
"QED": 0.8784297504155815
} | C17H27N5O2 | ['[8*]CCC(C)C', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[5*]N[5*]', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[8*]CCC(C)C', '[9*]n1c([14*])nc2c1c(=O)[nH]c(=O)n2C', ['8', '9']]] |
Cc1ccc2nc(N3CCC[C@@H](C(=O)N4CC[NH+](C5CCCCC5)CC4)C3)sc2c1 | {
"ESOL (logS)": -6.196335200000003,
"LogP": 2.8809200000000006,
"Molecular Weight": 427.6380000000004,
"QED": 0.8189637589068015
} | C24H35N4OS+ | ['[14*]c1nc2ccc(C)cc2s1', '[5*]N1CCC[C@@H]([15*])C1', '[1*]C([6*])=O', '[5*]N1CC[NH+]([5*])CC1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CC[NH+]([5*])CC1', ['1', '5']], ['[5*]N1CCC[C@@H]([15*])C1', '[14*]c1nc2ccc(C)cc2s1', ['5', '14']], ['[5*]N1CC[NH+]([5*])CC1', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['6', '15']]] |
Cc1cccc(CNC(=O)Nc2cnn(Cc3ccccc3)c2)c1 | {
"ESOL (logS)": -7.4402128,
"LogP": 3.5615200000000016,
"Molecular Weight": 320.396,
"QED": 0.7549365787243786
} | C19H20N4O | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[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*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(CN2C(=O)C(O)(c3c(C)[nH]c4ccccc34)c3ccccc32)cc1 | {
"ESOL (logS)": -7.044757800000003,
"LogP": 4.567440000000003,
"Molecular Weight": 382.46300000000014,
"QED": 0.5454103698245432
} | C25H22N2O2 | ['[16*]c1ccc(C)cc1', '[8*]CN1C(=O)C(O)(c2c(C)[nH]c3ccccc23)c2ccccc21'] | [['[8*]CN1C(=O)C(O)(c2c(C)[nH]c3ccccc23)c2ccccc21', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCCCCc1cc2c(Cc3cccc(C#N)c3)cccc2nc1N | {
"ESOL (logS)": -9.216244800000002,
"LogP": 5.012180000000004,
"Molecular Weight": 329.44700000000006,
"QED": 0.6463813975782859
} | C22H23N3 | ['[8*]CCCCC', '[16*]c1cc2c([16*])cccc2nc1N', '[8*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[8*]CCCCC', '[16*]c1cc2c([16*])cccc2nc1N', ['8', '16']], ['[8*]C[8*]', '[16*]c1cc2c([16*])cccc2nc1N', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
Cn1ccc(NC(=O)CNC(=O)c2ccc(F)cc2F)n1 | {
"ESOL (logS)": -4.9005022,
"LogP": 1.0667999999999997,
"Molecular Weight": 294.261,
"QED": 0.8852345399422282
} | C13H12F2N4O2 | ['[14*]c1ccn(C)n1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']]] |
Cc1csc(NC(=O)c2ccc3c(c2)NC(=O)C(C)S3)n1 | {
"ESOL (logS)": -4.814355800000001,
"LogP": 3.136520000000001,
"Molecular Weight": 319.41100000000006,
"QED": 0.891884256756857
} | C14H13N3O2S2 | ['[14*]c1nc(C)cs1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)C(C)S2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)NC(=O)C(C)S2', ['6', '16']]] |
CC1(C)CC(=O)c2ccc(OC(=O)C3CCC3)cc2O1 | {
"ESOL (logS)": -4.732376200000001,
"LogP": 3.135900000000002,
"Molecular Weight": 274.316,
"QED": 0.613844688902226
} | C16H18O4 | ['[16*]c1ccc2c(c1)OC(C)(C)CC2=O', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OC(C)(C)CC2=O', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']]] |
CCc1cccc(NC(=O)C(C)NC(=O)Nc2ccccc2)c1 | {
"ESOL (logS)": -7.281138,
"LogP": 3.3977000000000013,
"Molecular Weight": 311.385,
"QED": 0.7917945870826192
} | C18H21N3O2 | ['[8*]CC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]CC', '[16*]c1cccc([16*])c1', ['8... |
CC(=O)N1CC(N2CCC(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)C1 | {
"ESOL (logS)": -8.827256600000002,
"LogP": 3.249060000000002,
"Molecular Weight": 531.0240000000001,
"QED": 0.49127107163024164
} | C26H27ClN10O | ['[1*]C(C)=O', '[5*]N1CC([15*])C1', '[5*]N1CCC([15*])CC1', '[16*]c1cc(C#N)cc([16*])c1Cl', '[5*]N[5*]', '[14*]c1nc([14*])c2ncc(C#N)n2n1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ncc(C#N)n2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ncc(C#N)n2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(C#N)cc([16*])c1Cl', ['5', '16']], ['[5*]N1CCC([15*])CC1', '[5*]N1CC([15*])C1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CC1', ... |
Fc1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2F)cc1F | {
"ESOL (logS)": -10.000668400000002,
"LogP": 5.627800000000003,
"Molecular Weight": 393.41200000000003,
"QED": 0.4602566812649592
} | C23H18F3N3 | ['[16*]c1ccc(F)c(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[9*]n1cncc1[14*]', '[8*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cncc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cncc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']], ['[16*]c1ccc([16*])c(F)c1', '[16*]c1ccccc1', ['16', '16']]] |
COc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1N1CCN(C)CC1 | {
"ESOL (logS)": -7.333004800000003,
"LogP": 3.454500000000002,
"Molecular Weight": 443.97900000000027,
"QED": 0.7838780878676718
} | C23H30ClN5O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl', '[5*]N1CCN(C)CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1Cl', ['5', '16']], ['[5*]N1CCN(C)CC1', '[16*]c1ccc([16*])c([16*])c1', ... |
O=C(NO)C(Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 | {
"ESOL (logS)": -10.314184000000004,
"LogP": 3.2161000000000017,
"Molecular Weight": 503.55500000000046,
"QED": 0.2766124801837161
} | C28H29N3O6 | ['[1*]C(=O)C(C[8*])C(=O)NO', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)C(C[8*])C(=O)NO', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C(C[8*])C(=O)NO', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8'... |
CC(C)CC(NC(=O)c1ccn2ccsc12)C(=O)NC1CC1 | {
"ESOL (logS)": -7.391523,
"LogP": 2.4239000000000006,
"Molecular Weight": 319.4300000000001,
"QED": 0.8587576217988828
} | C16H21N3O2S | ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccn2ccsc12', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccn2ccsc12', ['6', '16']]] |
O=C(NCCN1CCOCC1)c1cnn2c1OCCC2 | {
"ESOL (logS)": -3.9044216,
"LogP": -0.2724,
"Molecular Weight": 280.32800000000003,
"QED": 0.8218945618035451
} | C13H20N4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[16*]c1cnn2c1OCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnn2c1OCCC2', ['6', '16']]] |
CCCCN(C)C(=O)NC(c1ccc(OC)cc1)c1nccn1C | {
"ESOL (logS)": -8.6032264,
"LogP": 2.959600000000002,
"Molecular Weight": 330.4320000000001,
"QED": 0.8489202604517515
} | C18H26N4O2 | ['[4*]CCCC', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[14*]c1nccn1C'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc... |
O=C(NO)c1cc2ccc(CN3CCc4ccccc4C3)cc2s1 | {
"ESOL (logS)": -6.016796400000001,
"LogP": 3.5786000000000024,
"Molecular Weight": 338.4320000000001,
"QED": 0.5668507219806089
} | C19H18N2O2S | ['[6*]C(=O)NO', '[14*]c1cc2ccc([16*])cc2s1', '[4*]C[8*]', '[5*]N1CCc2ccccc2C1'] | [['[4*]C[8*]', '[5*]N1CCc2ccccc2C1', ['4', '5']], ['[6*]C(=O)NO', '[14*]c1cc2ccc([16*])cc2s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc2ccc([16*])cc2s1', ['8', '16']]] |
Cc1cc(C(=O)OCc2nccn2Cc2ccccc2)c(C)o1 | {
"ESOL (logS)": -7.338079800000002,
"LogP": 3.4982400000000027,
"Molecular Weight": 310.35300000000007,
"QED": 0.6768105584186784
} | C18H18N2O3 | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)N1N=C(c2ccc(O)c(O)c2)CC1c1ccc(O)c(O)c1 | {
"ESOL (logS)": -4.085766800000002,
"LogP": 2.2066000000000017,
"Molecular Weight": 328.324,
"QED": 0.6312204925700874
} | C17H16N2O5 | ['[13*]C1CC(c2ccc(O)c(O)c2)=NN1C(C)=O', '[16*]c1ccc(O)c(O)c1'] | [['[13*]C1CC(c2ccc(O)c(O)c2)=NN1C(C)=O', '[16*]c1ccc(O)c(O)c1', ['13', '16']]] |
Cc1ccc(OCCNC(=O)c2cccc(-n3cnnc3)n2)cc1C | {
"ESOL (logS)": -7.2251768,
"LogP": 2.0879399999999997,
"Molecular Weight": 337.3830000000001,
"QED": 0.6965948701557337
} | C18H19N5O2 | ['[16*]c1ccc(C)c(C)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[9*]n1cnnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c(C)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[9*]n1cnnc1', '[14*]c1cccc([14*])n1', ['9', '14']]] |
Cc1nc(SCC(=O)Nc2sccc2C#N)c2ccccc2n1 | {
"ESOL (logS)": -6.718070600000002,
"LogP": 3.6022000000000016,
"Molecular Weight": 340.43300000000005,
"QED": 0.5797219832564386
} | C16H12N4OS2 | ['[14*]c1nc(C)nc2ccccc12', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1sccc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1sccc1C#N', ['5', '14']], ['[11*]S[11*]', '[14*]c1nc(C)nc2ccccc12', ['11', '14']]] |
CCCCNC(=O)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 | {
"ESOL (logS)": -9.862450400000004,
"LogP": 5.616700000000004,
"Molecular Weight": 393.5370000000001,
"QED": 0.4328066808729706
} | C21H19N3OS2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2nc1[14*]', '[14*]c1cccs1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['6', '16']], ['[14*]c1nc2ccc([16*])cc2nc1[14*]', '[14*]c1cccs1', ['14', '14']], ['[14*]c1nc2ccc([16*])cc2nc1[14*]', '[14*]c1cccs1', ['14', '14']]] |
Fc1ccccc1C1(CCCOc2ccccc2)C[NH2+]C1 | {
"ESOL (logS)": -7.498305,
"LogP": 2.4997,
"Molecular Weight": 286.37000000000006,
"QED": 0.8112714349023739
} | C18H21FNO+ | ['[16*]c1ccccc1F', '[15*]C1([15*])C[NH2+]C1', '[4*]CCC[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCC[8*]', '[15*]C1([15*])C[NH2+]C1', ['8', '15']], ['[15*]C1([15*])C[NH2+]C1', '[16*]c1ccccc1F', ['15', '16']]] |
CCCC[C@H](NC(=O)C(=O)CCCCc1ccc(OC)cc1)C(=O)N[C@@H](C)C(=O)OC(C)(C)C | {
"ESOL (logS)": -14.831061800000002,
"LogP": 3.4985000000000017,
"Molecular Weight": 476.6140000000002,
"QED": 0.24154469434478487
} | C26H40N2O6 | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C(=O)C(=O)CCCC[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)[C@@H]([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=O)CCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=... |
COC(=O)C(C)(C)NC(=O)[C@@H]1CCCCC[C@@H]1[NH3+] | {
"ESOL (logS)": -3.4799448,
"LogP": 0.24500000000000116,
"Molecular Weight": 257.3539999999999,
"QED": 0.5611665426033084
} | C13H25N2O3+ | ['[3*]OC', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CCCCC[C@@H]1[NH3+]'] | [['[1*]C(=O)C([4*])(C)C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1CCCCC[C@@H]1[NH3+]', ['6', '15']]] |
CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccsc3s2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | {
"ESOL (logS)": -13.922863200000004,
"LogP": 4.143100000000004,
"Molecular Weight": 675.9210000000003,
"QED": 0.18888213764012868
} | C36H45N5O4S2 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])[C@H]([13*])C1', '[4*]C[8*]', '[14*]c1cc2ccsc2s1', '[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[16*]c1ccncc1', '[5*]N[C@H]1c2ccccc2C[C@H]1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[5*]N[C@H]1c2ccccc2C[C@H]1O', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])[C@H]([13*])C1', ['4', '5']], ['[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[5*]N1CCN([5*])[C@H]([13*])C1', ['4', '5']], ['... |
CS(=O)(=O)N1CCC(C(=O)NCC2(O)CCCC2)CC1 | {
"ESOL (logS)": -4.3413134000000015,
"LogP": 0.07930000000000081,
"Molecular Weight": 304.41200000000015,
"QED": 0.7698722151576824
} | C13H24N2O4S | ['[12*]S(C)(=O)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1(O)CCCC1', ['8', '15']]] |
Nc1cccc2c1CCN(c1ccc(S(N)(=O)=O)cn1)C2 | {
"ESOL (logS)": -3.2956820000000002,
"LogP": 0.8738999999999998,
"Molecular Weight": 304.37500000000006,
"QED": 0.801606722421341
} | C14H16N4O2S | ['[5*]N1CCc2c(N)cccc2C1', '[14*]c1ccc(S(N)(=O)=O)cn1'] | [['[5*]N1CCc2c(N)cccc2C1', '[14*]c1ccc(S(N)(=O)=O)cn1', ['5', '14']]] |
COCCCC1(CO)CCCN(C(=O)CC(F)(F)F)C1 | {
"ESOL (logS)": -7.098260399999999,
"LogP": 1.9665,
"Molecular Weight": 297.31699999999995,
"QED": 0.7625912701747706
} | C13H22F3NO3 | ['[3*]OC', '[4*]CCC[8*]', '[5*]N1CCCC([15*])([15*])C1', '[8*]CO', '[1*]C(=O)CC(F)(F)F'] | [['[1*]C(=O)CC(F)(F)F', '[5*]N1CCCC([15*])([15*])C1', ['1', '5']], ['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[4*]CCC[8*]', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']], ['[8*]CO', '[5*]N1CCCC([15*])([15*])C1', ['8', '15']]] |
Cc1cc(OCc2cccc3nccn23)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1 | {
"ESOL (logS)": -13.590503600000007,
"LogP": 6.726840000000006,
"Molecular Weight": 534.6120000000004,
"QED": 0.2258980206082545
} | C33H30N2O5 | ['[16*]c1cc(C)c([16*])c(C)c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cccc2nccn12', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OC[C@H]2CC(=O)O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c([16*])c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OC[C@H]2CC(=O)O', ['3', '16']], ['[4*]C[8*]', '[14*]c1cccc2nccn12', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1cc(C)c(... |
COc1cccc(NC(=O)Nc2cc(-c3cn4cccnc4n3)ccc2C)c1 | {
"ESOL (logS)": -7.3982908000000025,
"LogP": 4.357320000000002,
"Molecular Weight": 373.4160000000001,
"QED": 0.5569966405936108
} | C21H19N5O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[14*]c1cn2cccnc2n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[14*]c1cn2cccnc2n1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
CCC(=O)N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1 | {
"ESOL (logS)": -3.8534816000000003,
"LogP": 0.3589000000000011,
"Molecular Weight": 295.38300000000004,
"QED": 0.8156194732097443
} | C15H25N3O3 | ['[1*]C(=O)CC', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C(=O)CC', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
COc1ccc(C(=O)C[n+]2ccn([C@@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)c2)cc1 | {
"ESOL (logS)": -11.788074600000009,
"LogP": 7.5748000000000095,
"Molecular Weight": 613.8630000000002,
"QED": 0.19830308906191468
} | C39H53N2O4+ | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C[n+]1ccn([9*])c1', '[15*][C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C[n+]1ccn([9*])c1', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C[n+]1ccn([9*])c1', '[15*][C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1', ['9', '15']]] |
CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@... | {
"ESOL (logS)": -65.16108320000006,
"LogP": -6.608899999999892,
"Molecular Weight": 2318.820999999999,
"QED": 0.023367345518207884
} | C107H176N28O27S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)CN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[... | [['[1*]C(=O)CN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC',... |
NS(=O)(=O)c1ccc(NNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NNc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1 | {
"ESOL (logS)": -18.210107600000008,
"LogP": -2.625799999999993,
"Molecular Weight": 718.7680000000004,
"QED": 0.04305901706523875
} | C26H38N8O12S2 | ['[4*]CC(=O)NNc1ccc(S(N)(=O)=O)cc1', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC(=O)O', '[4*]CC(=O)NNc1ccc(S(N)(=O)=O)cc1', '[4*]CC(=O)O'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC(=O)NNc1ccc(S(N)(=O)=O)cc1', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4',... |
Cc1ccc2nc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)sc2c1 | {
"ESOL (logS)": -7.459373600000002,
"LogP": 4.365420000000004,
"Molecular Weight": 382.44500000000005,
"QED": 0.5347344726931298
} | C19H18N4O3S | ['[14*]c1nc2ccc(C)cc2s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(C)cc2s1', ['5', '14']], ['[5*]N1CCCC1', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['6', '16']]] |
CC(=O)N1CCC(n2cc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3sccc3Cl)CC4)cn2)CC1 | {
"ESOL (logS)": -8.119134800000003,
"LogP": 4.481100000000003,
"Molecular Weight": 509.03900000000027,
"QED": 0.4365288305957622
} | C24H25ClN8OS | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', '[14*]c1sccc1Cl'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', ['5', '14']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[9*]n1cc([16*])cn1', '[5*]N1CCC([15*])CC1', ['9', '15']], ['[14*]c1ncc2c(n1)-c1c(nn(C)c1[14*])CC2', '[14*]c1sccc1Cl', ['14', '14']]] |
O=C(N/N=C\c1cc(Cl)ccc1O)c1cccs1 | {
"ESOL (logS)": -5.2132932,
"LogP": 2.8710000000000004,
"Molecular Weight": 280.736,
"QED": 0.6707232793608856
} | C12H9ClN2O2S | ['[6*]C(=O)N/N=C\\c1cc(Cl)ccc1O', '[14*]c1cccs1'] | [['[6*]C(=O)N/N=C\\c1cc(Cl)ccc1O', '[14*]c1cccs1', ['6', '14']]] |
COc1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1N1C[C@H](C)N[C@H](C)C1 | {
"ESOL (logS)": -8.132988800000003,
"LogP": 3.8358000000000025,
"Molecular Weight": 425.5540000000002,
"QED": 0.6500600115213895
} | C23H27N3O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2ccccc12', '[5*]N1C[C@@H](C)N[C@@H](C)C1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2ccccc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1C[C@@H](C)N[C@@H](C)C1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
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