smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCC(CC)C(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -6.918386600000002,
"LogP": 2.3458000000000006,
"Molecular Weight": 338.47300000000007,
"QED": 0.8279083633587019
} | C17H26N2O3S | ['[1*]C(=O)C(CC)CC', '[5*]N1CCCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C(=O)C(CC)CC', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
CCCOc1ccc(CCCN=C(N)N)cc1Cl | {
"ESOL (logS)": -7.899535199999999,
"LogP": 2.3347999999999995,
"Molecular Weight": 269.77599999999995,
"QED": 0.453250892259595
} | C13H20ClN3O | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', '[8*]CCCN=C(N)N'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[8*]CCCN=C(N)N', '[16*]c1ccc([16*])c(Cl)c1', ['8', '16']]] |
CCn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CCC[C@@H](N)CC1 | {
"ESOL (logS)": -7.654173400000003,
"LogP": 3.317700000000001,
"Molecular Weight": 443.5520000000003,
"QED": 0.5572274807019618
} | C21H26FN7OS | ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c(N)s1', '[16*]c1ccccc1F', '[5*]N1CCC[C@@H](N)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC[C@@H](N)CC1', '[9*]n1ncc([16*])c1[14*]', ['5', '14']], ['[5*]N[5*]', '[9*]n1ncc([16*])c1[14*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(N)s1', ['6', '14']], ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[14*]c1nc([14*])c(N)s1', '[16*]c1ccccc1F',... |
O=C(O)Cn1nc(-c2ccc(F)cc2)oc1=O | {
"ESOL (logS)": -3.5986887999999997,
"LogP": 0.7270000000000001,
"Molecular Weight": 238.17399999999998,
"QED": 0.8512820864796662
} | C10H7FN2O4 | ['[8*]CC(=O)O', '[9*]n1nc([14*])oc1=O', '[16*]c1ccc(F)cc1'] | [['[8*]CC(=O)O', '[9*]n1nc([14*])oc1=O', ['8', '9']], ['[9*]n1nc([14*])oc1=O', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC(C)c1nc([C@@H](C)[NH2+][C@@H](C)c2ccc(N3CCCC3=O)cc2)cs1 | {
"ESOL (logS)": -8.619599200000001,
"LogP": 3.778900000000003,
"Molecular Weight": 358.53100000000006,
"QED": 0.8542150148593026
} | C20H28N3OS+ | ['[8*]C(C)C', '[14*]c1csc([14*])n1', '[4*][C@@H]([8*])C', '[5*][NH2+][5*]', '[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*][C@@H]([8*])C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['... |
CC(NC(=O)Nc1cc(F)ccc1F)c1ccc2c(c1)NC(=O)CO2 | {
"ESOL (logS)": -5.819782200000001,
"LogP": 3.178400000000001,
"Molecular Weight": 347.3210000000001,
"QED": 0.7977987536120199
} | C17H15F2N3O3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(F)ccc1F', '[16*]c1ccc2c(c1)NC(=O)CO2'] | [['[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*]c1cc(F)ccc1F', ['5', '16']], ['[4*]C([8*])C', '[16*]c1ccc2c(c1)NC(=O)CO2', ['8', '16']]] |
O=C(Cc1ccccc1)NCCC(=O)Nc1cc[nH]n1 | {
"ESOL (logS)": -6.263545599999999,
"LogP": 1.0971999999999997,
"Molecular Weight": 272.30799999999994,
"QED": 0.7355220917968378
} | C14H16N4O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[14*]c1cc[nH]n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc[nH]n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(CC)C(=O)Nc1snc2cc(-c3ccc(OC)c(OC)c3)cnc12 | {
"ESOL (logS)": -9.940657800000002,
"LogP": 4.750200000000003,
"Molecular Weight": 385.48900000000015,
"QED": 0.635224082781425
} | C20H23N3O3S | ['[1*]C(=O)C(CC)CC', '[5*]N[5*]', '[14*]c1snc2cc([16*])cnc12', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C(CC)CC', '[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*]', '[14*]c1snc2cc([16*])cnc12', ['5', '14']], ['[14*]c1snc2cc([16*])cnc12', '[16*]c1ccc([16*])c([16*])c1', ['16', '16']]] |
O=c1cc(CSC(=S)N2CCCC2)c2ccc(Cl)cc2o1 | {
"ESOL (logS)": -5.721176800000002,
"LogP": 4.060300000000003,
"Molecular Weight": 339.8690000000001,
"QED": 0.6084284662407969
} | C15H14ClNO2S2 | ['[16*]c1cc(=O)oc2cc(Cl)ccc12', '[4*]C[8*]', '[11*]SC(=S)N1CCCC1'] | [['[4*]C[8*]', '[11*]SC(=S)N1CCCC1', ['4', '11']], ['[4*]C[8*]', '[16*]c1cc(=O)oc2cc(Cl)ccc12', ['8', '16']]] |
C1=Cc2nc1c(-c1ccccc1)c1ccc(s1)c(-c1ccccc1)c1nc(c(-c3ccc(OCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccc(s3)c2-c2ccccc2)C=C1 | {
"ESOL (logS)": -24.82160599999998,
"LogP": 16.553399999999975,
"Molecular Weight": 968.2200000000003,
"QED": 0.0903861759147904
} | C65H48N2OPS2+ | ['[16*]c1c2nc(c([16*])c3ccc(s3)c([16*])c3nc(c([16*])c4ccc1s4)C=C3)C=C2', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[16*]c1c2nc(c([16*])c3ccc(s3)c([16*])c3nc(c([16*])c4ccc1s4)C=C3)C=C2', '[16*]c1ccccc1', ['16', '16']], ['[16*]c1c2nc(c([16*])c3ccc(s3)c([16*])c3nc(c([16*])c4ccc1s4)C=C3)C=C2', '[16*]c1ccccc1', ['... |
O=C(NCc1cccnc1)C1CC[NH+](C2CCN([C@@H]3CCc4ccccc4C3)CC2)CC1 | {
"ESOL (logS)": -7.1676420000000025,
"LogP": 2.0146000000000006,
"Molecular Weight": 433.62000000000035,
"QED": 0.7585926700319344
} | C27H37N4O+ | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[5*][NH+]1CCC([15*])CC1', '[5*]N1CCC([15*])CC1', '[15*][C@@H]1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*][NH+]1CCC([15*])CC1', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N1CCC([15*])CC1', '[15*][C@@H]1CCc2ccccc2C1', ['5', '15']], ['[1*]C([6*])=O', '[5*][NH+]1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCn1cnnc1C1CCCN(Cc2c[nH]nc2-c2ccccc2)C1 | {
"ESOL (logS)": -7.162597600000002,
"LogP": 3.067700000000001,
"Molecular Weight": 336.44300000000004,
"QED": 0.7776583582855263
} | C19H24N6 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[9*]n1cnnc1[14*]', '[5*]N1CCCC([15*])C1', ['14', '15']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
COC(=O)c1cc(COC(=O)c2cn3ccc(C)cc3n2)oc1C | {
"ESOL (logS)": -6.066885000000001,
"LogP": 2.6877400000000007,
"Molecular Weight": 328.32400000000007,
"QED": 0.6848063398044383
} | C17H16N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cn2ccc(C)cc2n1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cn2ccc(C)cc2n1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])c(C)o1', ['8', '14']]] |
Cn1cc(C(=O)Nc2ccn(CCC(N)=O)n2)c(C(C)(C)C)n1 | {
"ESOL (logS)": -5.6422962000000005,
"LogP": 1.0417999999999998,
"Molecular Weight": 318.38100000000003,
"QED": 0.8583398403952094
} | C15H22N6O2 | ['[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[8*]CCC(N)=O', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]CCC(N)=O', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']]] |
COc1ccc(-n2nc(CC(C)C)nc2CCc2nncn2C)cc1 | {
"ESOL (logS)": -8.1731752,
"LogP": 2.3881000000000006,
"Molecular Weight": 340.431,
"QED": 0.6603163255085056
} | C18H24N6O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])nc1[14*]', '[8*]CC(C)C', '[8*]CC[8*]', '[14*]c1nncn1C'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC(C)C', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]CC[8*]', '[9*]n1nc([14*])nc1[14*]', ['8', '14']], ['[8*]CC[8*]', '[14*]c1nncn1C', ['8', '14']], ['[9*]n1nc([14*])nc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NCc2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -10.708921000000004,
"LogP": 4.020100000000003,
"Molecular Weight": 453.59000000000015,
"QED": 0.5577807435862544
} | C28H31N5O | ['[16*]c1cccnc1C', '[4*]C([8*])C#N', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([4*])[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C#N', '[16*]c1cccnc1C', ['8', '16']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4... |
Cc1[nH]c(C)c(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1C(=O)N1CCCC1 | {
"ESOL (logS)": -7.963001000000002,
"LogP": 1.0359400000000014,
"Molecular Weight": 454.5740000000003,
"QED": 0.5727538701935495
} | C19H26N4O5S2 | ['[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', '[1*]C([6*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1c(C)[nH]c(C)c1[16*]', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']]] |
CN(C)CCN(C)CCCOc1ccc(-c2nc3cc(C(C)(C)C)ccc3[nH]2)cc1Cl | {
"ESOL (logS)": -12.345970000000005,
"LogP": 5.443100000000006,
"Molecular Weight": 443.0350000000002,
"QED": 0.4477319977678216
} | C25H35ClN4O | ['[5*]N(C)C', '[4*]CC[4*]', '[5*]N([5*])C', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', '[14*]c1nc2cc([16*])ccc2[nH]1', '[8*]C(C)(C)C'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[8*]C(C)(C)C', '[14*]c1nc2cc([16*])ccc2[nH]1', ['8', '16']], ['[14*]c1nc2cc([16*])ccc2[nH... |
Nc1ccc(F)c(NC(=O)CCCOCC2CCCO2)c1 | {
"ESOL (logS)": -7.9243064,
"LogP": 2.3222000000000005,
"Molecular Weight": 296.342,
"QED": 0.5980172559691554
} | C15H21FN2O3 | ['[16*]c1cc(N)ccc1F', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc(N)ccc1F', ['5', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@@H](COCc3cn(-c4ccc(C(C)C)cc4)nn3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O | {
"ESOL (logS)": -16.806450200000004,
"LogP": 4.562300000000011,
"Molecular Weight": 934.2259999999998,
"QED": 0.23708200102670174
} | C49H83N5O12 | ['[3*]OC', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', '[3*]O[3*]', '[13*][C@@H]1CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O1', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N(C)C', '[3*]OC', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*]... | [['[3*]OC', '[13*][C@H]1C[C@]([15*])(C)[C@@H](O)[C@H](C)O1', ['3', '4']], ['[3*]OC', '[13*][C@@H]1CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@]([15*])(C)[C@H]([15*])[C@@H](C)[C@H]([15*])[C@@H](C)C(=O)O1', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1C[C@... |
O=C(OCc1nccn1Cc1ccccc1)c1ccsc1 | {
"ESOL (logS)": -7.170312400000001,
"LogP": 3.3499000000000017,
"Molecular Weight": 298.367,
"QED": 0.6784923402671998
} | C16H14N2O2S | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['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']]] |
CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C@H]([C@H]4CC[C@@H]3C4)N(Cc3cccc(F)c3)C1=O)N2 | {
"ESOL (logS)": -8.232732800000003,
"LogP": 2.9791000000000007,
"Molecular Weight": 560.6290000000004,
"QED": 0.5097788452650995
} | C25H25FN4O6S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[10*]N1C(=O)C(C2=NS(=O)(=O)c3cc([16*])ccc3N2)=C(O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]21', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[10*]N1C(=O)C(C2=NS(=O)(=O)c3cc([16*])ccc3N2)=C(O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]21', ['5', '16']], ['[8*]C[8*]', '[10*]N1C(=O)C(C2=NS(=O)(=O)c3cc([16*])ccc3N2)=C(O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]21', ['8', '10']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', ... |
COc1ccc(S(=O)(=O)NCCCn2cncn2)cc1C | {
"ESOL (logS)": -7.089493399999999,
"LogP": 0.9637199999999992,
"Molecular Weight": 310.379,
"QED": 0.7699631264121027
} | C13H18N4O3S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cncn1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['5', '12']], ['[4*]CCC[8*]', '[9*]n1cncn1', ['8', '9']]] |
COc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1 | {
"ESOL (logS)": -9.361398600000001,
"LogP": 2.858220000000001,
"Molecular Weight": 505.60000000000025,
"QED": 0.38160627256070295
} | C26H27N5O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cc(=O)n2nc([14*])sc2n1', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(=O)n2nc([14*])sc2n1', ['8', '14']], ['[14*]c1... |
CC(=O)N[C@@H](Cc1ccc(OC(C)=O)cc1)C(=O)N1CCC[C@@H]1C(=O)N1CCCCCC1 | {
"ESOL (logS)": -7.927173800000001,
"LogP": 2.052699999999999,
"Molecular Weight": 443.5440000000004,
"QED": 0.5363041815173538
} | C24H33N3O5 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(C)=O', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N1CCCCCC1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*... |
CCOC(=O)c1cc(-c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1 | {
"ESOL (logS)": -7.4520322000000006,
"LogP": 5.1041000000000025,
"Molecular Weight": 404.266,
"QED": 0.44876315768691355
} | C17H10F6N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[14*]c1cc([16*])c2cccc([16*])c2n1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])c2cccc([16*])c2n1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])c2cccc([16*])c2n1', ['8', '16']], ['[14*]c1cc([14*])on1', '[14*]c1cc([16*])c2cccc... |
CN(C(=O)C1CCCCC1)C(C#N)c1ccccc1 | {
"ESOL (logS)": -5.590051200000001,
"LogP": 3.2899800000000017,
"Molecular Weight": 256.349,
"QED": 0.8325634551524099
} | C16H20N2O | ['[5*]N([5*])C', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[4*]C([8*])C#N', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[4*]C([8*])C#N', '[16*]c1ccccc1', ['8', '16']]] |
CCC(C)OC(=O)c1ccc(S(=O)(=O)N(C)C(C)C)cc1 | {
"ESOL (logS)": -7.6418018,
"LogP": 2.6708000000000007,
"Molecular Weight": 313.41900000000004,
"QED": 0.7574754168039467
} | C15H23NO4S | ['[4*]C(C)CC', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])C', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)CC', ['3', '4']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
Cc1ccc2c(c1)Cc1c-2nc(O)c2nccn12 | {
"ESOL (logS)": -2.439172,
"LogP": 2.31452,
"Molecular Weight": 237.26200000000003,
"QED": 0.510313080275118
} | C14H11N3O | ['Cc1ccc2c(c1)Cc1c-2nc(O)c2nccn12'] | [] |
CC(C)(C)C(=O)N1CCN(c2ccc(Cl)c(N)c2)CC1 | {
"ESOL (logS)": -3.7986938000000015,
"LogP": 2.616900000000001,
"Molecular Weight": 295.8140000000001,
"QED": 0.8103808167911969
} | C15H22ClN3O | ['[1*]C(=O)C(C)(C)C', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)c(N)c1'] | [['[1*]C(=O)C(C)(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)c(N)c1', ['5', '16']]] |
CCOc1cc(/C=C2\CN(C(=O)CCC(=O)NCCCNCCCN)C/C(=C\c3ccc(O)c(OCC)c3)C2=O)ccc1O | {
"ESOL (logS)": -16.419155200000002,
"LogP": 2.9984000000000015,
"Molecular Weight": 608.7360000000004,
"QED": 0.14239257436714542
} | C33H44N4O7 | ['[4*]CC', '[3*]O[3*]', '[7*]=Cc1ccc(O)c([16*])c1', '[5*]N1CC(=[7*])C(=O)C(=[7*])C1', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]CCCN', '[7*]=Cc1ccc(O)c([16*])c1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N1CC(=[7*])C(=O)C(=[7*])C1', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[4*]CCC[... |
CCOc1cc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)ccc1O | {
"ESOL (logS)": -8.914144600000002,
"LogP": 2.685700000000001,
"Molecular Weight": 482.9280000000002,
"QED": 0.30889420412483404
} | C23H23ClN6O4 | ['[4*]CC', '[3*]O[3*]', '[9*]n1c(N/N=C\\c2ccc(O)c([16*])c2)nc2c1c(=O)n(C)c(=O)n2C', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[9*]n1c(N/N=C\\c2ccc(O)c([16*])c2)nc2c1c(=O)n(C)c(=O)n2C', ['3', '16']], ['[8*]C[8*]', '[9*]n1c(N/N=C\\c2ccc(O)c([16*])c2)nc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1nnc(NC(=O)CCSc2ccc(Cl)cc2)s1 | {
"ESOL (logS)": -7.370893600000001,
"LogP": 3.620820000000002,
"Molecular Weight": 313.835,
"QED": 0.8565630259309459
} | C12H12ClN3OS2 | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[11*]S[11*]', '[16*]c1ccc(Cl)cc1', ['11', '16']]] |
COC(=O)c1oc(COC(=O)c2nccnc2N)cc1C | {
"ESOL (logS)": -4.7072372,
"LogP": 1.10382,
"Molecular Weight": 291.26300000000003,
"QED": 0.8319485629419289
} | C13H13N3O5 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc(C)c([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nccnc1N'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc(C)c([14*])o1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1nccnc1N', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc(C)c([14*])o1', ['8', '14']]] |
COC(=O)c1ccc(=O)n(CC(=O)Nc2ccc(SC)cc2)c1 | {
"ESOL (logS)": -6.3959272,
"LogP": 1.9954999999999994,
"Molecular Weight": 332.38100000000003,
"QED": 0.6692011741329075
} | C16H16N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1cc([16*])ccc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]SC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])ccc1=O', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])ccc1=O', ['8', '9']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
N#CCSc1nnc(-c2c[nH]c3ccccc23)o1 | {
"ESOL (logS)": -5.038153400000001,
"LogP": 2.8335800000000004,
"Molecular Weight": 256.29,
"QED": 0.7288133742015412
} | C12H8N4OS | ['[4*]CC#N', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1c[nH]c2ccccc12'] | [['[4*]CC#N', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1c[nH]c2ccccc12', ['14', '16']]] |
FC(F)(F)Oc1ccc(NC(=S)c2cnoc2C2CCCCC2)cc1 | {
"ESOL (logS)": -8.173810200000002,
"LogP": 5.408500000000003,
"Molecular Weight": 370.39600000000024,
"QED": 0.7295229086577154
} | C17H17F3N2O2S | ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', '[5*]NC(=S)c1cnoc1[14*]', '[15*]C1CCCCC1'] | [['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC(=S)c1cnoc1[14*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]NC(=S)c1cnoc1[14*]', '[15*]C1CCCCC1', ['14', '15']]] |
CCCc1nnc(NC(=O)c2ccc(=O)n(C)n2)s1 | {
"ESOL (logS)": -4.530873,
"LogP": 0.8365999999999998,
"Molecular Weight": 279.325,
"QED": 0.8951966444652883
} | C11H13N5O2S | ['[8*]CCC', '[14*]c1nnc([14*])s1', '[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*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(=O)n(C)n1', ['6', '14']], ['[8*]CCC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Cc1ncc(CNC(=O)Nc2cccc(N3CCCC3=O)c2)s1 | {
"ESOL (logS)": -6.2795732000000015,
"LogP": 2.9000200000000014,
"Molecular Weight": 330.41300000000007,
"QED": 0.905002160396035
} | C16H18N4O2S | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O'] | [['[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*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
COc1ccc(Cn2ncc(NC(=O)c3ccc(NC(=O)c4cc5ccccc5s4)cc3C)c2N)cc1 | {
"ESOL (logS)": -11.028413000000004,
"LogP": 5.549920000000005,
"Molecular Weight": 511.6070000000003,
"QED": 0.26529343572470326
} | C28H25N5O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1ncc([16*])c1N', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1ncc([16*])c1N', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2s1', ['6', '14']], ['[1*]C([6*])=O', '[16... |
O=S(=O)(Oc1ccc(C(=C2C3CCCC2CCC3)c2ccc(O)cc2)cc1)C(F)(F)F | {
"ESOL (logS)": -9.069763800000004,
"LogP": 6.022700000000006,
"Molecular Weight": 452.494,
"QED": 0.4549777247289985
} | C23H23F3O4S | ['[3*]OS(=O)(=O)C(F)(F)F', '[7*]=C(c1ccc([16*])cc1)c1ccc(O)cc1', '[7*]=C1C2CCCC1CCC2'] | [['[3*]OS(=O)(=O)C(F)(F)F', '[7*]=C(c1ccc([16*])cc1)c1ccc(O)cc1', ['3', '16']], ['[7*]=C(c1ccc([16*])cc1)c1ccc(O)cc1', '[7*]=C1C2CCCC1CCC2', ['7', '7']]] |
Cn1nnc2nc(-c3ccc4c(c3)OC(F)(F)O4)ccc21 | {
"ESOL (logS)": -3.4650537999999997,
"LogP": 2.3518,
"Molecular Weight": 290.229,
"QED": 0.6881386784190691
} | C13H8F2N4O2 | ['[14*]c1ccc2c(nnn2C)n1', '[16*]c1ccc2c(c1)OC(F)(F)O2'] | [['[14*]c1ccc2c(nnn2C)n1', '[16*]c1ccc2c(c1)OC(F)(F)O2', ['14', '16']]] |
CNC(=O)CNc1ccccc1Cc1ccccc1 | {
"ESOL (logS)": -6.3871036000000005,
"LogP": 2.4353000000000007,
"Molecular Weight": 254.333,
"QED": 0.8601306368271341
} | C16H18N2O | ['[5*]NC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NC2(C#N)CCCCC2)c1 | {
"ESOL (logS)": -8.6429918,
"LogP": 2.03658,
"Molecular Weight": 462.57200000000034,
"QED": 0.6157780790599614
} | C22H30N4O5S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCCC1', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1(C#N)CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[15*]C1(C#N)CCCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '16']]... |
O=C(O)c1cn(Cc2ccc(F)cc2)cc(O)c1=O | {
"ESOL (logS)": -4.202873799999999,
"LogP": 1.4394999999999998,
"Molecular Weight": 263.224,
"QED": 0.8777218995761038
} | C13H10FNO4 | ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c(O)c1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c(O)c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c(=O)c(O)c1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(C)[C@@H](/C=C/C(=O)N[C@@H](C)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc2ccccc2c1 | {
"ESOL (logS)": -17.736501000000004,
"LogP": 6.178900000000006,
"Molecular Weight": 672.8700000000002,
"QED": 0.10964126411512465
} | C42H48N4O4 | ['[4*][C@H](C=[7*])C(C)C', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC[C@H]1[13*]', '[4*]CC([6*])=O', '[16*]c1ccc2ccccc2c1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C=[7*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([6*])=... |
Cc1ccc2cnn(CCC(=O)Nc3ccc(C(N)=O)cc3)c2c1 | {
"ESOL (logS)": -6.700306200000001,
"LogP": 2.4724200000000005,
"Molecular Weight": 322.36800000000005,
"QED": 0.7558550888743183
} | C18H18N4O2 | ['[9*]n1ncc2ccc(C)cc21', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2ccc(C)cc21', ['8', '9']]] |
Cc1cc(N2CCN(Cc3ccc(F)cc3)CC2)n2c(nc3ccccc32)c1C#N | {
"ESOL (logS)": -6.807939600000002,
"LogP": 4.128900000000003,
"Molecular Weight": 399.4730000000001,
"QED": 0.5197821781894699
} | C24H22FN5 | ['[14*]c1cc(C)c(C#N)c2nc3ccccc3n12', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc(C)c(C#N)c2nc3ccccc3n12', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1ccc(CNC(=O)c2cc(C(C)(C)C)n[nH]2)c(OC)c1OC | {
"ESOL (logS)": -7.649663,
"LogP": 2.663000000000001,
"Molecular Weight": 347.4150000000001,
"QED": 0.838988677438224
} | C18H25N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[8*]C(C)(C)C', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '1... |
Brc1cnc(Sc2ncn(-c3ccccc3)n2)nc1 | {
"ESOL (logS)": -5.607782400000001,
"LogP": 2.971000000000001,
"Molecular Weight": 334.20200000000006,
"QED": 0.6894598883966313
} | C12H8BrN5S | ['[14*]c1ncc(Br)cn1', '[11*]S[11*]', '[9*]n1cnc([14*])n1', '[16*]c1ccccc1'] | [['[9*]n1cnc([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[14*]c1ncc(Br)cn1', ['11', '14']], ['[11*]S[11*]', '[9*]n1cnc([14*])n1', ['11', '14']]] |
O=S(=O)(Cc1ccccc1)CS(=O)(=O)Cc1ccccc1 | {
"ESOL (logS)": -7.3969796,
"LogP": 2.1739000000000006,
"Molecular Weight": 324.423,
"QED": 0.8164990534884519
} | C15H16O4S2 | ['[8*]CS(=O)(=O)CS(=O)(=O)C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]CS(=O)(=O)CS(=O)(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]CS(=O)(=O)CS(=O)(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(Sc1ncccn1)C(=O)NCCOc1ccc2c(c1)CCC2 | {
"ESOL (logS)": -8.4172954,
"LogP": 2.6411000000000007,
"Molecular Weight": 343.4520000000001,
"QED": 0.47559851395178554
} | C18H21N3O2S | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1ncccn1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ncccn1', ['11', '14']]] |
N/C(=N/OCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCOC1 | {
"ESOL (logS)": -6.615076600000001,
"LogP": 2.4105000000000008,
"Molecular Weight": 304.2680000000001,
"QED": 0.5152170465380456
} | C13H15F3N2O3 | ['[3*]O/N=C(/N)[C@@H]1CCOC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]O/N=C(/N)[C@@H]1CCOC1', '[4*]C[8*]', ['3', '4']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1occc1COC(=O)Cc1nc(-c2ccccc2)oc1C | {
"ESOL (logS)": -7.557813600000002,
"LogP": 3.837340000000003,
"Molecular Weight": 311.33700000000005,
"QED": 0.6698076123555897
} | C18H17NO4 | ['[16*]c1ccoc1C', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1ccccc1', ['14', '16']]] |
CC(=O)OC(C)(C)C(=O)Nc1cnc(Nc2ccc(Oc3ccc(C)nc3)cc2)n(Cc2ccc(Cl)cc2)c1=O | {
"ESOL (logS)": -12.701208800000005,
"LogP": 5.464520000000006,
"Molecular Weight": 562.0260000000003,
"QED": 0.2579325044065468
} | C29H28ClN5O5 | ['[1*]C(C)=O', '[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[9*]n1c([14*])ncc([16*])c1=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc(C)nc1', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)nc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1c([14*])ncc([16*])c1=O', ['5', '14']], ['[5*]N[5*]', '[... |
C#CCN1CCN(c2oc(-c3ccco3)nc2C#N)CC1 | {
"ESOL (logS)": -4.398011,
"LogP": 1.56148,
"Molecular Weight": 282.30300000000005,
"QED": 0.7957329367660518
} | C15H14N4O2 | ['[4*]CC#C', '[5*]N1CCN([5*])CC1', '[14*]c1nc(C#N)c([14*])o1', '[14*]c1ccco1'] | [['[4*]CC#C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C#N)c([14*])o1', ['5', '14']], ['[14*]c1nc(C#N)c([14*])o1', '[14*]c1ccco1', ['14', '14']]] |
Cc1ccc(C(C)NC(=O)NCC(=O)N(C)CC(F)(F)F)cc1F | {
"ESOL (logS)": -7.0262962,
"LogP": 2.5150200000000007,
"Molecular Weight": 349.328,
"QED": 0.8027240884306086
} | C15H19F4N3O2 | ['[16*]c1ccc(C)c(F)c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(C)c(F)c1', ['8', '1... |
COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)/C=C/c1ccc(C)o1)CC3 | {
"ESOL (logS)": -6.165318800000002,
"LogP": 3.4540200000000025,
"Molecular Weight": 364.4010000000002,
"QED": 0.5704447424989089
} | C21H20N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCc2[nH]c3ccc([16*])cc3c2C1', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(C)o1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[5*]N1CCc2[nH]c3ccc([16*])cc3c2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2[nH]c3ccc([16*])cc3c2C1', ['6', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(C)o1', ['7', '7']]] |
O=C(NCc1ccccc1Br)c1ccco1 | {
"ESOL (logS)": -5.471173200000001,
"LogP": 2.972100000000001,
"Molecular Weight": 280.121,
"QED": 0.9387281949153172
} | C12H10BrNO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Br', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1Br', ['8', '16']]] |
Cc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1 | {
"ESOL (logS)": -3.033525200000001,
"LogP": 3.015900000000001,
"Molecular Weight": 251.21099999999998,
"QED": 0.7823150898164367
} | C12H8F3N3 | ['[14*]c1nc2ccc(C)cc2c(N)c1C#N', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1nc2ccc(C)cc2c(N)c1C#N', ['8', '14']]] |
COC(=O)CCNS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl | {
"ESOL (logS)": -6.9266038000000005,
"LogP": 2.4882,
"Molecular Weight": 346.619,
"QED": 0.8314385842830454
} | C10H10Cl3NO4S | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl', ['5', '12']]] |
C[C@@H](NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(Br)cc1 | {
"ESOL (logS)": -9.848277600000003,
"LogP": 5.888100000000003,
"Molecular Weight": 472.3830000000001,
"QED": 0.4057780492634413
} | C22H19BrFN3OS | ['[4*][C@@H]([8*])C', '[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C', '[5*]NC(=S)N[5*]', ['4', '5']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[4*][C@@H]([8*])C', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CCOc1ccc(NC(=O)C(C)Sc2nncn2N)cc1 | {
"ESOL (logS)": -6.5429867999999995,
"LogP": 1.5098999999999998,
"Molecular Weight": 307.379,
"QED": 0.6202566646899403
} | C13H17N5O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nncn1N'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nncn1N', ['11', '14']]] |
CCCCN(CCOC)C(=O)Nc1ccc2c(c1)CCC(=O)N2 | {
"ESOL (logS)": -8.466882000000002,
"LogP": 2.851700000000001,
"Molecular Weight": 319.4050000000001,
"QED": 0.8116262260987446
} | C17H25N3O3 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['5', '16']]] |
Cc1ccc(CCc2nnc(C3CCCC3)o2)cc1N | {
"ESOL (logS)": -6.296359400000001,
"LogP": 3.4030200000000015,
"Molecular Weight": 271.364,
"QED": 0.8654542537867166
} | C16H21N3O | ['[16*]c1ccc(C)c(N)c1', '[8*]CC[8*]', '[14*]c1nnc([14*])o1', '[15*]C1CCCC1'] | [['[8*]CC[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccc(C)c(N)c1', ['8', '16']], ['[14*]c1nnc([14*])o1', '[15*]C1CCCC1', ['14', '15']]] |
Cc1ncc(C(=O)OCc2ccc(-n3cccn3)cc2)c(C)n1 | {
"ESOL (logS)": -5.976482400000001,
"LogP": 2.636140000000001,
"Molecular Weight": 308.34100000000007,
"QED": 0.692964330789806
} | C17H16N4O2 | ['[16*]c1cnc(C)nc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cnc(C)nc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCOC(=O)c1sc(-c2cccc(C(F)(F)F)c2)nc1O | {
"ESOL (logS)": -5.9692416,
"LogP": 3.711200000000001,
"Molecular Weight": 317.288,
"QED": 0.8767715520738938
} | C13H10F3NO3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(O)c([14*])s1', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc(O)c([14*])s1', ['6', '14']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1nc(O)c([14*])s1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
O=C(Nc1nc2ccc(F)cn2n1)C1(c2ccccc2F)CC1 | {
"ESOL (logS)": -5.365643,
"LogP": 2.6778000000000004,
"Molecular Weight": 314.2950000000001,
"QED": 0.8083870524192235
} | C16H12F2N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1', '[15*]C1([15*])CC1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1F', ['15', '16']]] |
O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCNc2ccccc2[N+](=O)[O-])nn1)C(=O)O)C(=O)O | {
"ESOL (logS)": -19.387025600000005,
"LogP": 1.0723000000000014,
"Molecular Weight": 609.5930000000004,
"QED": 0.06199866882637974
} | C25H35N7O11 | ['[4*][C@@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H](CCCC[8*])C(=O)O', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['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*][C@@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H... |
CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C | {
"ESOL (logS)": -8.350140800000005,
"LogP": 4.405900000000004,
"Molecular Weight": 532.6490000000002,
"QED": 0.5358144370210589
} | C30H41FO7 | ['[1*]C(=O)CC(C)(C)C', '[3*]O[3*]', '[4*]CC([6*])=O', '[15*][C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C'] | [['[1*]C(=O)CC(C)(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[15*][C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C', ['6', '13']]] |
CCc1ccc(C(=O)C2COc3ccccc3O2)s1 | {
"ESOL (logS)": -5.596830200000001,
"LogP": 3.3332000000000024,
"Molecular Weight": 274.34099999999995,
"QED": 0.8053022071616323
} | C15H14O3S | ['[8*]CC', '[14*]c1ccc([14*])s1', '[6*]C([6*])=O', '[13*]C1COc2ccccc2O1'] | [['[6*]C([6*])=O', '[13*]C1COc2ccccc2O1', ['6', '13']], ['[6*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[8*]CC', '[14*]c1ccc([14*])s1', ['8', '14']]] |
CCC(CNc1nc2c(s1)c(C)nn2C)N1CCOCC1 | {
"ESOL (logS)": -6.1029014,
"LogP": 1.86092,
"Molecular Weight": 309.43900000000014,
"QED": 0.9134790068415011
} | C14H23N5OS | ['[4*]CC([4*])CC', '[5*]N[5*]', '[14*]c1nc2c(s1)c(C)nn2C', '[5*]N1CCOCC1'] | [['[4*]CC([4*])CC', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([4*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)c(C)nn2C', ['5', '14']]] |
S=C(SSC(=S)N1CCN(C2CCCCC2)CC1)N1CCN(C2CCCCC2)CC1 | {
"ESOL (logS)": -6.990486400000007,
"LogP": 4.838200000000005,
"Molecular Weight": 486.8420000000006,
"QED": 0.4010658183023815
} | C22H38N4S4 | ['[5*]N1CCN(C(=S)SSC(=S)N2CCN([5*])CC2)CC1', '[15*]C1CCCCC1', '[15*]C1CCCCC1'] | [['[5*]N1CCN(C(=S)SSC(=S)N2CCN([5*])CC2)CC1', '[15*]C1CCCCC1', ['5', '15']], ['[5*]N1CCN(C(=S)SSC(=S)N2CCN([5*])CC2)CC1', '[15*]C1CCCCC1', ['5', '15']]] |
CC(=O)Nc1cccc(NC(C)=O)[n+]1[O-] | {
"ESOL (logS)": -2.4362549999999996,
"LogP": 0.23679999999999973,
"Molecular Weight": 209.20499999999996,
"QED": 0.539967488164121
} | C9H11N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1cccc([14*])[n+]1[O-]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc([14*])[n+]1[O-]', ['5', '14']], ['[5*]N[5*]', '[14*]c1cccc([14*])[n+]1[O-]', ['5', '14']]] |
COc1ccc(/C=C/[N+](=O)[O-])cc1OC | {
"ESOL (logS)": -5.0623021999999995,
"LogP": 1.9512,
"Molecular Weight": 209.20099999999996,
"QED": 0.5612800070894036
} | C10H11NO4 | ['[3*]OC', '[16*]c1ccc(/C=C/[N+](=O)[O-])cc1[16*]', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(/C=C/[N+](=O)[O-])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc(/C=C/[N+](=O)[O-])cc1[16*]', ['3', '16']]] |
COc1cc2oc(-c3ccc(OCCCOC(=O)c4ccc(N(CCCl)CCCl)cc4)cc3)cc(=O)c2c(O)c1OC | {
"ESOL (logS)": -17.200663800000004,
"LogP": 6.092700000000007,
"Molecular Weight": 616.4940000000001,
"QED": 0.10229840735436822
} | C31H31Cl2NO8 | ['[3*]OC', '[14*]c1cc(=O)c2c(O)c([16*])c([16*])cc2o1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CCCl', '[4*]CCCl', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1cc(=O)c2c(O)c([16*])c([16*])cc2o1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[14*]c1cc(=O)c2c(O)c([16*])c([16*])cc2o1', ['3', '16']], [... |
COc1cccc2c(NN=Cc3ccccc3Cl)cc(C)nc12 | {
"ESOL (logS)": -7.420222400000003,
"LogP": 4.651220000000003,
"Molecular Weight": 325.7990000000001,
"QED": 0.5606806520718025
} | C18H16ClN3O | ['[3*]OC', '[16*]c1cccc2c(NN=Cc3ccccc3Cl)cc(C)nc12'] | [['[3*]OC', '[16*]c1cccc2c(NN=Cc3ccccc3Cl)cc(C)nc12', ['3', '16']]] |
CN(C)c1ccc(-c2cc(=O)c3ccc(OCC(=O)NCCNc4c5c(nc6ccccc46)CCCC5)cc3o2)cc1 | {
"ESOL (logS)": -12.897417000000006,
"LogP": 5.560100000000005,
"Molecular Weight": 562.6700000000003,
"QED": 0.22714897465189973
} | C34H34N4O4 | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[14*]c1cc(=O)c2ccc([16*])cc2o1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2ccc([16*])cc2o1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c2c(nc3cccc... |
CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4cc(OC)ccn4)cc3)c2C1=O | {
"ESOL (logS)": -9.751551800000001,
"LogP": 4.191900000000003,
"Molecular Weight": 573.6540000000002,
"QED": 0.44560649264842905
} | C30H35N7O5 | ['[8*]CC', '[10*]N1CC(C)(C)Oc2nc([14*])nc([14*])c2C1=O', '[5*]N1CC2CCC(C1)O2', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N1CC2CCC(C1)O2', '[10*]N1CC(C)(C)Oc2nc([14*])nc([14*])c2C1=O', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16... |
Cc1ccc(NCC(=O)N(C)C(C)C)c(Br)c1 | {
"ESOL (logS)": -6.369933000000001,
"LogP": 3.036220000000002,
"Molecular Weight": 299.212,
"QED": 0.9265605375180924
} | C13H19BrN2O | ['[16*]c1ccc(C)cc1Br', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1Br', ['5', '16']]] |
COc1ccccc1Oc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -5.5467524,
"LogP": 2.1349,
"Molecular Weight": 279.31699999999995,
"QED": 0.9295321719805006
} | C13H13NO4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['3', '16']]] |
COc1ccc2c(c1)CCC1(CCCCN1CCCCc1ccccc1)C2=O.Cl | {
"ESOL (logS)": -10.109636800000004,
"LogP": 5.493500000000007,
"Molecular Weight": 413.9890000000001,
"QED": 0.5858765341799326
} | C25H32ClNO2 | ['[3*]OC', '[5*]N1CCCCC12CCc1cc([16*])ccc1C2=O', '[4*]CCCC[8*]', '[16*]c1ccccc1', 'Cl'] | [['[3*]OC', '[5*]N1CCCCC12CCc1cc([16*])ccc1C2=O', ['3', '16']], ['[4*]CCCC[8*]', '[5*]N1CCCCC12CCc1cc([16*])ccc1C2=O', ['4', '5']], ['[4*]CCCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(/C=C/c1ccc(O)c(Br)c1)CC(=O)/C=C/c1ccc(O)c(Br)c1 | {
"ESOL (logS)": -9.846926000000003,
"LogP": 4.8777000000000035,
"Molecular Weight": 466.12500000000006,
"QED": 0.47063724423042114
} | C19H14Br2O4 | ['[7*]=CC(=O)CC(=O)C=[7*]', '[7*]=Cc1ccc(O)c(Br)c1', '[7*]=Cc1ccc(O)c(Br)c1'] | [['[7*]=CC(=O)CC(=O)C=[7*]', '[7*]=Cc1ccc(O)c(Br)c1', ['7', '7']], ['[7*]=CC(=O)CC(=O)C=[7*]', '[7*]=Cc1ccc(O)c(Br)c1', ['7', '7']]] |
Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)C(F)(F)F)sc2c1CCOC2 | {
"ESOL (logS)": -7.943293800000003,
"LogP": 4.517620000000003,
"Molecular Weight": 434.38600000000014,
"QED": 0.6958950174693421
} | C18H15F5N2O3S | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCOC2', '[5*]N[5*]', '[1*]C(=O)C(F)(F)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(F)(F)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCOC2', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCOC2', ['6', '16']]] |
CCC(CC)NC(=O)CSc1ncccc1N | {
"ESOL (logS)": -6.753141199999999,
"LogP": 2.0606999999999998,
"Molecular Weight": 253.371,
"QED": 0.7614723454442108
} | C12H19N3OS | ['[4*]C(CC)CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncccc1N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1ncccc1N', ['11', '14']]] |
Cc1cc(Cl)cc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1 | {
"ESOL (logS)": -7.506867800000003,
"LogP": 5.257420000000004,
"Molecular Weight": 386.88600000000014,
"QED": 0.4814414565085256
} | C23H19ClN4 | ['[16*]c1cc(C)cc(Cl)c1', '[14*]c1nccnc1[14*]', '[5*]N1CC([15*])C1', '[14*]c1ccc2ccccc2n1'] | [['[5*]N1CC([15*])C1', '[14*]c1ccc2ccccc2n1', ['5', '14']], ['[14*]c1nccnc1[14*]', '[5*]N1CC([15*])C1', ['14', '15']], ['[14*]c1nccnc1[14*]', '[16*]c1cc(C)cc(Cl)c1', ['14', '16']]] |
CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3cccc(OC)c3n2)cc1 | {
"ESOL (logS)": -12.615416000000003,
"LogP": 5.954000000000006,
"Molecular Weight": 434.58000000000015,
"QED": 0.4160607253637959
} | C27H34N2O3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc([16*])c2cccc([16*])c2n1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCCC1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc([16*])c2cccc([16*])c2n1', ['3', '16']], ['[3*]OC', '[14*]c1cc([16*])c2cccc([16*])c2n1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCCC1', ['4', '5']], ['[14*]c1cc([16*... |
COC(=O)c1ccccc1NC(=O)Nc1nc(C)cc(C)n1 | {
"ESOL (logS)": -5.0501168,
"LogP": 2.5240400000000003,
"Molecular Weight": 300.31800000000004,
"QED": 0.8495334769933937
} | C15H16N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc(C)cc(C)n1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)cc(C)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C(=O)[C@@H](Cc2c[nH]c4ccccc24)NC(=O)C(C)(C)N)C3)cc1 | {
"ESOL (logS)": -11.007828400000001,
"LogP": 3.6266200000000017,
"Molecular Weight": 573.719,
"QED": 0.25517575859533115
} | C31H35N5O4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc2C1', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)C(C)(C)N'] | [['[1*]C(=O)[C@H]([4*])C[8*]', '[5*]N1CCc2cc([16*])ccc2C1', ['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']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc2C1', ['5', '16']], ['[1*]C(=O)[C@H]([4*])C[8*]',... |
COc1ccc(C(=O)NC(CO)(CO)CO)cc1OC | {
"ESOL (logS)": -5.5928942,
"LogP": -0.8507,
"Molecular Weight": 285.296,
"QED": 0.519521573882528
} | C13H19NO6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(CO)(CO)CO', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(CO)(CO)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CC(=O)N1CCN(c2ccccc2NC(=O)c2cccc3c(Cl)cccc23)CC1 | {
"ESOL (logS)": -7.105806200000003,
"LogP": 4.414000000000003,
"Molecular Weight": 407.90100000000024,
"QED": 0.6990590653669494
} | C23H22ClN3O2 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2c(Cl)cccc12'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc2c(Cl)cccc12', ['6', '16']]] |
O=C(NC1CCCCCC1)c1cc(=O)[nH]c2ccccc12 | {
"ESOL (logS)": -4.6968668000000005,
"LogP": 2.9807000000000015,
"Molecular Weight": 284.35900000000004,
"QED": 0.832772398919186
} | C17H20N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCCC1', '[16*]c1cc(=O)[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2ccccc12', ['6', '16']]] |
COCC1CCN(C(=O)NCc2ccnc(OC3CCC3)c2)CC1 | {
"ESOL (logS)": -7.643245400000001,
"LogP": 2.5809000000000006,
"Molecular Weight": 333.43200000000024,
"QED": 0.8689583537055423
} | C18H27N3O3 | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]... |
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O | {
"ESOL (logS)": -29.115446400000003,
"LogP": 3.365800000000002,
"Molecular Weight": 977.9020000000005,
"QED": 0.03861062263171854
} | C35H62N7O17P3S | ['[11*]SC(=O)CCCCCCCCCCCCC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)C(O)C(C)(C)C[4*]', '[3*]OP(=O)(O)OP(=O)(O)O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1O', '[9*]n1cnc2c(N)ncnc21', '[3*]OP(=O)(O)O'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(O)C(C)(C)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O)OP(=O)(O)O[3*]', '[1*]C(=O)C(O)C(C)(C)C[4*]', ['3', '4']], ['[3*]OP(=O)(O)OP(=O)(O)O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1O', ['3', '15']], ['[... |
CO[C@]1(C)CC[C@H]2C(C)(C)[C@@H]3C[C@@]21CC[C@H]3C | {
"ESOL (logS)": -4.665930800000003,
"LogP": 4.263900000000004,
"Molecular Weight": 236.39899999999994,
"QED": 0.6606111572984709
} | C16H28O | ['[3*]OC', '[15*][C@]1(C)CC[C@H]2C(C)(C)[C@@H]3C[C@@]21CC[C@H]3C'] | [['[3*]OC', '[15*][C@]1(C)CC[C@H]2C(C)(C)[C@@H]3C[C@@]21CC[C@H]3C', ['3', '4']]] |
COC(=O)c1ccc(Cn2nnc3c(O)nc(C4CCCN(S(=O)(=O)c5ccccc5)C4)nc32)cc1 | {
"ESOL (logS)": -8.175035000000001,
"LogP": 2.3301000000000007,
"Molecular Weight": 508.5600000000003,
"QED": 0.38853435509902523
} | C24H24N6O5S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1nnc2c(O)nc([14*])nc21', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1nnc2c(O)nc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nnc2c(O)nc([14*])nc21', '[5*]N1CCCC([15*... |
Cc1cc2c(=O)n(C)c(=O)n(CC(N)=O)c2s1 | {
"ESOL (logS)": -2.1482691999999997,
"LogP": -0.4445799999999999,
"Molecular Weight": 253.283,
"QED": 0.7863882634206166
} | C10H11N3O3S | ['[9*]n1c(=O)n(C)c(=O)c2cc(C)sc21', '[8*]CC(N)=O'] | [['[8*]CC(N)=O', '[9*]n1c(=O)n(C)c(=O)c2cc(C)sc21', ['8', '9']]] |
COc1cccc(C(=O)NCCCNC(=O)c2cccc(F)c2)c1F | {
"ESOL (logS)": -8.4394428,
"LogP": 2.5233000000000008,
"Molecular Weight": 348.349,
"QED": 0.7558214940656411
} | C18H18F2N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['... |
O=C(NCc1cccc(O)c1)Nc1ccccc1F | {
"ESOL (logS)": -5.141051600000001,
"LogP": 2.8530000000000006,
"Molecular Weight": 260.26800000000003,
"QED": 0.7942712929326805
} | C14H13FN2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(O)c1', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[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*]', '[16*]c1ccccc1F', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
O=C(CN1CC(c2ccccc2)CC1=O)N1Cc2ccccc2C1 | {
"ESOL (logS)": -5.5177174,
"LogP": 2.544900000000001,
"Molecular Weight": 320.39200000000005,
"QED": 0.8718694568022016
} | C20H20N2O2 | ['[1*]C(=O)C[8*]', '[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1', '[5*]N1Cc2ccccc2C1'] | [['[1*]C(=O)C[8*]', '[5*]N1Cc2ccccc2C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1', ['15', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.