smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCOc1ccccc1CNC(=O)N1CCOCC1C | {
"ESOL (logS)": -5.5316104,
"LogP": 2.0156,
"Molecular Weight": 278.3519999999999,
"QED": 0.9163790637583601
} | C15H22N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOCC1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CN(C)S(=O)(=O)N1CCO[C@@H]2[C@@H]1CC[C@H]2Oc1cccnc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -5.787950600000001,
"LogP": 1.131900000000001,
"Molecular Weight": 441.42800000000005,
"QED": 0.7461148170494661
} | C16H22F3N3O6S | ['[15*][C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)N(C)C', '[3*]O[3*]', '[16*]c1cccnc1', 'O=C(O)C(F)(F)F'] | [['[3*]O[3*]', '[15*][C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)N(C)C', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']]] |
Cc1c(C(=O)NCc2nc3ccccc3[nH]2)nnn1Cc1ccccc1 | {
"ESOL (logS)": -6.763548400000001,
"LogP": 2.4411199999999997,
"Molecular Weight": 346.3940000000001,
"QED": 0.5808324004624416
} | C19H18N6O | ['[9*]n1nnc([14*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1C', ['6', '14']], ['[8*]C[8*]', '[9*]n1nnc([14*])c1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(O)(CC)C1CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1 | {
"ESOL (logS)": -14.206798000000006,
"LogP": 6.502400000000008,
"Molecular Weight": 505.5300000000002,
"QED": 0.4008490466781392
} | C28H38Cl2N2O2 | ['[8*]C(O)(CC)CC', '[5*]N1CCC([15*])CC1', '[4*]CC[C@@H]([8*])C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[C@@H]([8*])C[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC[C@@H]([8*])C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]C(O)(CC)CC', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]CC[C@@H]([8*])C[4*]', '[16*]c1ccc(Cl)c(C... |
CN(CC1CCCO1)C(=O)C(C)(N)c1ccccc1 | {
"ESOL (logS)": -5.1062656,
"LogP": 1.4978999999999996,
"Molecular Weight": 262.353,
"QED": 0.8943045387409162
} | C15H22N2O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[13*]C1CCCO1', '[1*]C(=O)C([8*])(C)N', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])(C)N', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[1*]C(=O)C([8*])(C)N', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)CC(CNCC(=O)O)NC(=O)C1CCC(=O)N1 | {
"ESOL (logS)": -6.667295800000001,
"LogP": -0.5298999999999985,
"Molecular Weight": 285.344,
"QED": 0.4794030185325231
} | C13H23N3O4 | ['[4*]CC([4*])CC(C)C', '[5*]N[5*]', '[4*]CC(=O)O', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCC(=O)N1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CCC(=O)N1', ['6', '13']]] |
CC(=O)c1ccc2c(c1)N(CCOc1cccc(C)c1)C(=O)CO2 | {
"ESOL (logS)": -7.184529400000001,
"LogP": 3.002020000000001,
"Molecular Weight": 325.36400000000003,
"QED": 0.7931152105652182
} | C19H19NO4 | ['[6*]C(C)=O', '[4*]CCN1C(=O)COc2ccc([16*])cc21', '[3*]O[3*]', '[16*]c1cccc(C)c1'] | [['[3*]O[3*]', '[4*]CCN1C(=O)COc2ccc([16*])cc21', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[6*]C(C)=O', '[4*]CCN1C(=O)COc2ccc([16*])cc21', ['6', '16']]] |
CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1 | {
"ESOL (logS)": -16.7510368,
"LogP": 4.384400000000008,
"Molecular Weight": 858.2039999999996,
"QED": 0.21104982127631564
} | C45H75N7O7S | ['[8*]CC', '[15*][C@@H]1CC1([15*])[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C[C@]2(C[C@H]1[13*])C(C)(C)C21CCC1', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC[C@@H]1[13*]', '[4*]C(C)C', '[15*]C1CCCCC1', '[1*]C([6*])=O', '[5*]NS(=O)(=O)N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C[C@]2(C[C@H]1[13*])C(C)(C)C21CCC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NS(=O)(=O)N1CCCC1', ['1', '5']], ['[15*][C@@H]1CC1([15*])[15*... |
CC(C)Cc1nnc(NC(=O)C2(c3ccccc3)CCOCC2)s1 | {
"ESOL (logS)": -7.442706600000003,
"LogP": 3.4235000000000024,
"Molecular Weight": 345.46800000000013,
"QED": 0.9016571736516948
} | C18H23N3O2S | ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccccc1', ['15', '16']]] |
CC(=O)O.CN(CC1CCCCN1)C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F | {
"ESOL (logS)": -10.026729000000001,
"LogP": 3.873800000000002,
"Molecular Weight": 488.4250000000001,
"QED": 0.5669764645363363
} | C20H26F6N2O5 | ['CC(=O)O', '[5*]N([5*])C', '[4*]C[8*]', '[13*]C1CCCCN1', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CC(F)(F)F', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*... |
O=C(Nc1nncs1)N(Cc1ccccc1)Cc1ccccc1 | {
"ESOL (logS)": -7.597947800000003,
"LogP": 3.772400000000003,
"Molecular Weight": 324.40900000000005,
"QED": 0.7769496009640312
} | C17H16N4OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nncs1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCc1ccccc1 | {
"ESOL (logS)": -10.0340208,
"LogP": 0.3480000000000001,
"Molecular Weight": 402.3840000000002,
"QED": 0.3358078429482622
} | C17H27N2O7P | ['[1*]C(=O)[C@H](O)C(C)(C)C[4*]', '[3*]OP(=O)(O)O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H](O)C(C)(C)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)(O)O', '[1*]C(=O)[C@H](O)C(C)(C)C[4*]', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)C1C(=O)Nc2nc(C)nn2C1c1ccccc1 | {
"ESOL (logS)": -4.283583199999999,
"LogP": 1.3073199999999996,
"Molecular Weight": 300.318,
"QED": 0.6819604376541679
} | C15H16N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1C(=O)Nc2nc(C)nn2C1c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1C(=O)Nc2nc(C)nn2C1c1ccccc1', ['6', '15']]] |
OCCNc1cc2cc(-c3ccsc3)ccc2cn1 | {
"ESOL (logS)": -6.201738400000001,
"LogP": 3.3675000000000015,
"Molecular Weight": 270.357,
"QED": 0.7637409769657583
} | C15H14N2OS | ['[4*]CCO', '[5*]N[5*]', '[14*]c1cc2cc([16*])ccc2cn1', '[16*]c1ccsc1'] | [['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc2cc([16*])ccc2cn1', ['5', '14']], ['[14*]c1cc2cc([16*])ccc2cn1', '[16*]c1ccsc1', ['16', '16']]] |
Cc1ccccc1CN(C)C(=O)c1ccc(=O)n(C)c1 | {
"ESOL (logS)": -4.776588,
"LogP": 1.9659200000000001,
"Molecular Weight": 270.332,
"QED": 0.8553848111959987
} | C16H18N2O2 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)n(C)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CNC(=O)C1CCN(Cc2cccc(-c3cc4c(c(S(=O)(=O)Nc5ccsc5C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c3)OCC4)c2)CC1 | {
"ESOL (logS)": -15.1672695,
"LogP": 2.5550700000000024,
"Molecular Weight": 711.867,
"QED": 0.07369592170951648
} | C33H41N7O7S2 | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[12*]S(=O)(=O)c1cc([16*])cc2c1OCC2', '[5*]N[5*]', '[14*]c1sccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[C@H]([4*])C(=O)O', '[5*]NC(=N)N'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CCC[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[C@H]([4*])C(=O)O', '[5*]NC(=N)N', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])cc2c1OCC2', ['5', '12']], ['[5*]... |
CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)Nc3ccc(P(=O)(O)O)cc3)cc2)C1 | {
"ESOL (logS)": -8.977604200000002,
"LogP": 4.1745000000000045,
"Molecular Weight": 527.3660000000001,
"QED": 0.4303667770582092
} | C22H21Cl2N2O5PS | ['[12*]S(=O)(=O)c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1', '[5*]N[5*]', '[16*]c1ccc(P(=O)(O)O)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(P(=O)(O)O)cc1', ['5', '16']]] |
CCOc1cccc(CCC(=O)Nc2cccc(O)c2)c1 | {
"ESOL (logS)": -7.837312600000001,
"LogP": 3.3622000000000014,
"Molecular Weight": 285.34299999999996,
"QED": 0.8552507682704462
} | C17H19NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1cccc(O)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(O)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCCCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(OC)c(OC)c3)CC2=O)CC1 | {
"ESOL (logS)": -12.300837000000005,
"LogP": 2.9174000000000015,
"Molecular Weight": 485.6250000000004,
"QED": 0.2929069680442318
} | C27H39N3O5 | ['[1*]C(=O)CCCCC', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[5*]NC=C1C(=O)CC([15*])CC1=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)CCCCC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]NC=C1C(=O)CC([15*])CC1=O', ['4', '5']], ['[5*]NC=C1C(=O)CC([15*])CC1=O', '[16*]c1cc... |
CC(C)(C)Nc1nc(NCCO)nc2c(NC(C)(C)C)nc(NCCO)nc12 | {
"ESOL (logS)": -8.176419600000001,
"LogP": 1.6489999999999998,
"Molecular Weight": 392.50800000000015,
"QED": 0.3927010620614422
} | C18H32N8O2 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[14*]c1nc([14*])c2nc([14*])nc([14*])c2n1', '[5*]N[5*]', '[4*]CCO', '[5*]N[5*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[4*]CCO'] | [['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2nc([14*])nc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2nc([14*])nc([14*])c2n1', ['5', '14']], ['[5*]N[5*]',... |
COc1ccc(OC)c2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)Cc1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -10.229020400000003,
"LogP": 5.1634000000000055,
"Molecular Weight": 477.43200000000013,
"QED": 0.5764283044220962
} | C25H30Cl2N2O3 | ['[3*]OC', '[5*]N(C)[C@H]1c2c([16*])ccc([16*])c2CC[C@@H]1[15*]', '[3*]OC', '[5*]N1CCCC1', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N(C)[C@H]1c2c([16*])ccc([16*])c2CC[C@@H]1[15*]', ['1', '5']], ['[3*]OC', '[5*]N(C)[C@H]1c2c([16*])ccc([16*])c2CC[C@@H]1[15*]', ['3', '16']], ['[3*]OC', '[5*]N(C)[C@H]1c2c([16*])ccc([16*])c2CC[C@@H]1[15*]', ['3', '16']], ['[5*]N1CCCC1', '[5*]N(C)[C@H]1c2c([16*])ccc([16*])c2CC[C@@H]1[15*]', ['5',... |
N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2cn(CCOCCOCCO[Si]3(OCCOCCOCCO)n4c5c6ccccc6c4/N=C4\N=C(/N=c6/c7ccccc7/c(n63)=N/C3=N/C(=N\5)c5ccccc53)c3ccccc34)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | {
"ESOL (logS)": -28.103082100000012,
"LogP": 0.34717000000001624,
"Molecular Weight": 1434.5750000000005,
"QED": 0.013081583200993696
} | C70H75N19O14Si | ['[5*]NC(=N)N', '[4*]CCC[8*]', '[13*][C@@H]1NC(=O)CNC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC1=O', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[4*]CC[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[Si]1(O[3*])n2c3c4ccccc4c2/N=C2\\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\\3)c3ccccc31)c1ccccc12', '... | [['[3*]O[3*]', '[4*]CC[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']], ['[3*]O[Si]1(O[3*])n2c3c4ccccc4c2/N=C2\\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\\3)c3ccccc31)c1ccccc12', '[4*]CC[4*]', ['3', '4']], ['[3*]O[Si]1(O[3*])n2c3c4... |
CN1CCC(CNC(=O)c2cnc(C#N)nc2NCC2CCC3(CC2)CC3)(c2ccccc2)CC1 | {
"ESOL (logS)": -10.020456800000005,
"LogP": 4.123980000000003,
"Molecular Weight": 472.63700000000046,
"QED": 0.6294977210092085
} | C28H36N6O | ['[15*]C1([15*])CCN(C)CC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc(C#N)ncc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCC2(CC1)CC2', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C#N)ncc1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C#N)ncc1[16*]', ['6', '16']], ['[4*]C[8*]', '[15*]C1([15*])CCN(C)CC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1CCC2... |
Cc1nc(C2CCCN2CCc2ccncc2)no1 | {
"ESOL (logS)": -5.4277656,
"LogP": 2.1526199999999998,
"Molecular Weight": 258.325,
"QED": 0.8407304817800652
} | C14H18N4O | ['[14*]c1noc(C)n1', '[5*]N1CCCC1[13*]', '[4*]CC[8*]', '[16*]c1ccncc1'] | [['[4*]CC[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1noc(C)n1', ['13', '14']]] |
COCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C | {
"ESOL (logS)": -13.331100000000005,
"LogP": 5.785200000000006,
"Molecular Weight": 296.52,
"QED": 0.35260467538098034
} | C18H32OS | ['[3*]OC', '[4*]CC[4*]', '[11*]S[11*]', '[4*]CC=[7*]', '[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', '[7*]=C(C)C'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC=[7*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC=[7*]', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=C(C)C', ['7', '7']]] |
COc1cccc2c3c(=O)n(C(c4ccccc4)c4ccccn4)ccc3n(CCN3CCOCC3)c12 | {
"ESOL (logS)": -10.352200000000003,
"LogP": 4.329700000000003,
"Molecular Weight": 494.59500000000037,
"QED": 0.3371257665475234
} | C30H30N4O3 | ['[3*]OC', '[9*]n1ccc2c(c1=O)c1cccc([16*])c1n2[9*]', '[8*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1ccccn1', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[3*]OC', '[9*]n1ccc2c(c1=O)c1cccc([16*])c1n2[9*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[8*]C([8*])[8*]', '[9*]n1ccc2c(c1=O)c1cccc([16*])c1n2[9*]', ['8', '9']], ['[4*]CC[8*]', '[9*]n1ccc2c(c1=O)c1cccc([16*])c1n2[9*]', ['8', '9']], ['[8*]C([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]C([8*]... |
COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cc(C)ccc3-c3ccc(C(F)(F)F)cc3)cc2C1 | {
"ESOL (logS)": -9.001026600000003,
"LogP": 5.756320000000004,
"Molecular Weight": 468.47500000000014,
"QED": 0.5119790550087518
} | C26H23F3N2O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[15*][C@H]1Cc2ccc([16*])cc2C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1Cc2ccc([16*])cc2C1', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1Cc2ccc([16*])cc2C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[8*]C(F)(... |
COC(=O)CNC(=O)Cc1coc2cc(OC)ccc12 | {
"ESOL (logS)": -5.6651641999999995,
"LogP": 1.2730999999999995,
"Molecular Weight": 277.276,
"QED": 0.8327433704846654
} | C14H15NO5 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc2c([16*])coc2c1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2c([16*])coc2c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c([16*])coc2c1', ['8', '16']]] |
O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -5.5783346,
"LogP": 2.9334000000000007,
"Molecular Weight": 333.27299999999997,
"QED": 0.7997583226971828
} | C15H10F3N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)(C)N1C[C@@H](C(=O)NC2CCCC2)CC1=O | {
"ESOL (logS)": -3.752705599999999,
"LogP": 1.6921999999999995,
"Molecular Weight": 252.35799999999992,
"QED": 0.8127999483123806
} | C14H24N2O2 | ['[8*]C(C)(C)C', '[10*]N1C[C@@H]([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1C[C@@H]([15*])CC1=O', ['6', '15']], ['[8*]C(C)(C)C', '[10*]N1C[C@@H]([15*])CC1=O', ['8', '10']]] |
CC(C)CNC(=S)N/N=C\c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1 | {
"ESOL (logS)": -10.708281600000003,
"LogP": 3.3594000000000026,
"Molecular Weight": 422.5580000000001,
"QED": 0.3128619844911766
} | C22H26N6OS | ['[4*]CC(C)C', '[5*]NC(=S)N/N=C\\c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]NC(=S)N/N=C\\c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C)C', '[5*]NC(=S)N/N=C\\c1ccc([16*])cc1', ['4', '5']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccc(C(C#N)N(C)C(=O)C(C)C)cc1 | {
"ESOL (logS)": -6.6976488,
"LogP": 2.764380000000001,
"Molecular Weight": 260.33699999999993,
"QED": 0.8176161087411465
} | C15H20N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C#N', '[5*]N([5*])C', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C#N', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C#N', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCS(=O)(=O)C[C@@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1 | {
"ESOL (logS)": -10.431022400000003,
"LogP": 3.1085800000000017,
"Molecular Weight": 512.0350000000003,
"QED": 0.4605051740117459
} | C25H26ClN5O3S | ['[8*]CS(=O)(=O)CC', '[5*]N1CC(=O)N([10*])C[C@H]1[13*]', '[16*]c1cccc(Cl)c1', '[4*]C[8*]', '[9*]n1cncc1[14*]', '[8*]C[8*]', '[16*]c1ccc(C#N)cc1'] | [['[4*]C[8*]', '[5*]N1CC(=O)N([10*])C[C@H]1[13*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cncc1[14*]', ['8', '9']], ['[8*]CS(=O)(=O)CC', '[5*]N1CC(=O)N([10*])C[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[9*]n1cncc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']], ['[5*]N1CC(=O)N([10*])C[C@H]1[13*]', '[1... |
CN(C)C(=O)CNC(=O)c1ccc(Cl)cc1F | {
"ESOL (logS)": -4.282989,
"LogP": 1.2971,
"Molecular Weight": 258.68,
"QED": 0.8884250613775041
} | C11H12ClFN2O2 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1F'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1F', ['6', '16']]] |
COc1ccccc1NC(=O)C(C)Oc1ccccc1OC | {
"ESOL (logS)": -7.777494400000001,
"LogP": 3.1098000000000017,
"Molecular Weight": 301.34200000000004,
"QED": 0.8904205173826297
} | C17H19NO4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]OC'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)(C)c1ccccc1)S(C)(=O)=O)C(C)(C)C)C(=O)O | {
"ESOL (logS)": -12.174775600000004,
"LogP": 3.422200000000001,
"Molecular Weight": 522.7080000000003,
"QED": 0.4543796781309352
} | C27H42N2O6S | ['[7*]=C(C)C(=O)O', '[4*][C@H](C=[7*])C(C)C', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H](C([8*])(C)C)S(C)(=O)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@H](C([8*])(C)C)S(C)(=O)=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C=[7*])C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[7*]=C(C)C(=O)O', '[4*][C@H](C=[7*])C(C)C', ['7', '7']], ['[1*]C(=O)[C... |
O=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccccc1 | {
"ESOL (logS)": -7.428874,
"LogP": 2.2342000000000004,
"Molecular Weight": 323.44000000000005,
"QED": 0.8854304817471182
} | C20H25N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc2c1N(C)CC(C1=NCCN1)O2 | {
"ESOL (logS)": -2.4362233999999994,
"LogP": 1.1939199999999996,
"Molecular Weight": 231.29899999999998,
"QED": 0.7886237496431562
} | C13H17N3O | ['Cc1cccc2c1N(C)CC(C1=NCCN1)O2'] | [] |
CCCn1c(C)nnc1SCc1nc(C)c(C)o1 | {
"ESOL (logS)": -6.6184998,
"LogP": 2.8936600000000015,
"Molecular Weight": 266.36999999999995,
"QED": 0.7787828666014833
} | C12H18N4OS | ['[8*]CCC', '[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nc(C)c(C)o1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CCC', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1nc(C)c(C)o1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
Clc1cc(-c2ccnc(N3CCNCC3)c2)cc(Cl)c1OCc1cccnc1-c1ccccc1 | {
"ESOL (logS)": -10.777596400000004,
"LogP": 6.106000000000005,
"Molecular Weight": 491.4220000000002,
"QED": 0.3530451306959125
} | C27H24Cl2N4O | ['[16*]c1cc(Cl)c([16*])c(Cl)c1', '[14*]c1cc([16*])ccn1', '[5*]N1CCNCC1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ncccc1[16*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)c([16*])c(Cl)c1', ['3', '16']], ['[5*]N1CCNCC1', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[14*]c1ncccc1[16*]', '[16*]c1ccccc1', ['14', '16']], ['[16*]c1cc(Cl)c([16*])c(Cl)c1', '[14*]c1cc([16*])ccn1', ['... |
COc1ccccc1-c1nc2cc(Cl)cnc2n1CCCC#N | {
"ESOL (logS)": -7.796449800000002,
"LogP": 4.064080000000002,
"Molecular Weight": 326.78700000000015,
"QED": 0.6630393223555846
} | C17H15ClN4O | ['[3*]OC', '[16*]c1ccccc1[16*]', '[9*]n1c([14*])nc2cc(Cl)cnc21', '[8*]CCCC#N'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]CCCC#N', '[9*]n1c([14*])nc2cc(Cl)cnc21', ['8', '9']], ['[9*]n1c([14*])nc2cc(Cl)cnc21', '[16*]c1ccccc1[16*]', ['14', '16']]] |
COc1ccccc1-c1nc(C)c(C(C)(C)O)s1 | {
"ESOL (logS)": -5.476192000000001,
"LogP": 3.354520000000003,
"Molecular Weight": 263.36199999999997,
"QED": 0.9230079276484623
} | C14H17NO2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1nc(C)c([14*])s1', '[8*]C(C)(C)O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[8*]C(C)(C)O', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CN(Cc1cnc2nc(N)c([N+](=O)[O-])c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | {
"ESOL (logS)": -9.766835200000003,
"LogP": 0.7816000000000013,
"Molecular Weight": 498.45600000000024,
"QED": 0.1918325899170735
} | C21H22N8O7 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cnc2nc(N)c([N+](=O)[O-])c(N)c2n1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](CCC(=O)O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*][C@@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc2nc(N)c([N+](=O)[O-])c(N)c2n1', ['8', '... |
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1ccc(Cn2cccn2)cc1 | {
"ESOL (logS)": -7.524512000000001,
"LogP": 3.573800000000001,
"Molecular Weight": 343.39000000000004,
"QED": 0.5815031497720112
} | C20H17N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1cn[nH]c1', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cn[nH]c1', ['16', '16']]] |
COc1nc(NCCO)nc(N2CCN(c3ccc(F)cc3)CC2)n1 | {
"ESOL (logS)": -6.2525314,
"LogP": 0.7500999999999993,
"Molecular Weight": 348.3820000000001,
"QED": 0.7909276166243938
} | C16H21FN6O2 | ['[3*]OC', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[4*]CCO', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[3*]OC', '[14*]c1nc([14*])nc([14*])n1', ['3', '14']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']]] |
CC(C)c1ccc2c(c1)C(=O)CC2C(=O)N1CCCC1 | {
"ESOL (logS)": -4.824944,
"LogP": 3.102400000000001,
"Molecular Weight": 271.35999999999996,
"QED": 0.8285374865564874
} | C17H21NO2 | ['[8*]C(C)C', '[1*]C(=O)C1CC(=O)c2cc([16*])ccc21', '[5*]N1CCCC1'] | [['[1*]C(=O)C1CC(=O)c2cc([16*])ccc21', '[5*]N1CCCC1', ['1', '5']], ['[8*]C(C)C', '[1*]C(=O)C1CC(=O)c2cc([16*])ccc21', ['8', '16']]] |
C=CCN1CCN(C(C)C)C(=O)C12CCN(c1ccc(C)nn1)C2 | {
"ESOL (logS)": -5.440265199999999,
"LogP": 1.4725199999999994,
"Molecular Weight": 329.44800000000004,
"QED": 0.7832254698871374
} | C18H27N5O | ['[4*]CC=C', '[5*]N1CCC2(C1)C(=O)N([10*])CCN2[5*]', '[8*]C(C)C', '[14*]c1ccc(C)nn1'] | [['[4*]CC=C', '[5*]N1CCC2(C1)C(=O)N([10*])CCN2[5*]', ['4', '5']], ['[5*]N1CCC2(C1)C(=O)N([10*])CCN2[5*]', '[14*]c1ccc(C)nn1', ['5', '14']], ['[8*]C(C)C', '[5*]N1CCC2(C1)C(=O)N([10*])CCN2[5*]', ['8', '10']]] |
CCOC(=O)Cc1nnnn1CCc1ccccc1 | {
"ESOL (logS)": -6.141323399999999,
"LogP": 1.0213999999999994,
"Molecular Weight": 260.29699999999997,
"QED": 0.7252111997413698
} | C13H16N4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1nnnc1[14*]', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[8*]CC[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc(CC(NC(C)=O)C(=O)N2CCc3ccccc32)c1 | {
"ESOL (logS)": -6.8430944,
"LogP": 2.3316999999999997,
"Molecular Weight": 338.407,
"QED": 0.9102210194206142
} | C20H22N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N1CCc2ccccc21'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N1CCc2ccccc21', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
C[C@@H](O)CCCCCC[C@H]1OC(=O)C[C@@H]1O | {
"ESOL (logS)": -6.923930799999999,
"LogP": 1.3841999999999999,
"Molecular Weight": 230.304,
"QED": 0.5120258853650667
} | C12H22O4 | ['[8*]CCCCCC[C@@H](C)O', '[13*][C@H]1OC(=O)C[C@@H]1O'] | [['[8*]CCCCCC[C@@H](C)O', '[13*][C@H]1OC(=O)C[C@@H]1O', ['8', '13']]] |
Cc1cc(C)cc(C(=O)Nc2cccc(OCC(=O)N(C)C)c2)c1 | {
"ESOL (logS)": -7.203981400000002,
"LogP": 3.0227400000000015,
"Molecular Weight": 326.3960000000001,
"QED": 0.9186426476535772
} | C19H22N2O3 | ['[16*]c1cc(C)cc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(C)cc(C)c1', ['6', '16']]] |
CCc1ccc(NC(=O)N2CCN(C(=O)c3nsc4ccccc34)CC2)cc1 | {
"ESOL (logS)": -6.600518000000002,
"LogP": 3.848600000000003,
"Molecular Weight": 394.5000000000001,
"QED": 0.7338221039988044
} | C21H22N4O2S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1nsc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nsc2ccccc12', ['6', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
NC(=O)c1cccc(NC(=O)Cc2cccs2)c1 | {
"ESOL (logS)": -5.3617376,
"LogP": 2.0282,
"Molecular Weight": 260.318,
"QED": 0.8824441432215477
} | C13H12N2O2S | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
COC(=O)Cc1csc(NC(=O)c2cccn2C)n1 | {
"ESOL (logS)": -4.9829122,
"LogP": 1.4493999999999998,
"Molecular Weight": 279.321,
"QED": 0.8596700078076526
} | C12H13N3O3S | ['[3*]OC', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccn1C'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
c1ccc2cc(/N=C3\CCC[C@@H]4[C@H]5CCCN6CCC[C@H](CN34)[C@@H]56)ccc2c1 | {
"ESOL (logS)": -6.057927800000003,
"LogP": 5.228500000000005,
"Molecular Weight": 373.54400000000004,
"QED": 0.681614991179689
} | C25H31N3 | ['c1ccc2cc(/N=C3\\CCC[C@@H]4[C@H]5CCCN6CCC[C@H](CN34)[C@@H]56)ccc2c1'] | [] |
CN(c1ncnc2ccc(F)cc12)C1CCCCC1 | {
"ESOL (logS)": -4.958647600000001,
"LogP": 3.5378000000000025,
"Molecular Weight": 259.328,
"QED": 0.8256948676660107
} | C15H18FN3 | ['[5*]N([5*])C', '[14*]c1ncnc2ccc(F)cc12', '[15*]C1CCCCC1'] | [['[5*]N([5*])C', '[14*]c1ncnc2ccc(F)cc12', ['5', '14']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']]] |
Cc1cc(C)c2nc3s/c(=C/c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n3c2c1 | {
"ESOL (logS)": -3.965309800000001,
"LogP": 2.2641400000000003,
"Molecular Weight": 390.4680000000002,
"QED": 0.4411385146691086
} | C21H18N4O2S | ['Cc1cc(C)c2nc3s/c(=C/c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n3c2c1'] | [] |
N/N=C(/N)N1Cc2cccc3c2C(CCC3)C1 | {
"ESOL (logS)": -1.7035679999999993,
"LogP": 1.1105,
"Molecular Weight": 230.31499999999994,
"QED": 0.3035101016245155
} | C13H18N4 | ['N/N=C(/N)N1Cc2cccc3c2C(CCC3)C1'] | [] |
CCn1ccc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)n1 | {
"ESOL (logS)": -7.522787800000001,
"LogP": 3.615800000000002,
"Molecular Weight": 328.199,
"QED": 0.9120134439346499
} | C14H15Cl2N3O2 | ['[8*]CC', '[9*]n1ccc([14*])n1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1Cl', ['3', '16']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[8*]CC', '[9*]n1ccc([14*])n1', ['8', '9']]] |
CC1(NC(=O)NCCC[NH+]2CCN(c3ncccn3)CC2)Cc2ccccc2C1 | {
"ESOL (logS)": -6.540121200000002,
"LogP": 0.4283000000000021,
"Molecular Weight": 395.53100000000023,
"QED": 0.620383081919884
} | C22H31N6O+ | ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CC[NH+]([5*])CC1', '[14*]c1ncccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[5*]N1CC[NH+]([5*])CC1', '[14*]c1ncccn1', ['5', '14']]] |
Cc1cc(SCc2csc(C)n2)nc(C)n1 | {
"ESOL (logS)": -5.273471800000001,
"LogP": 3.150660000000002,
"Molecular Weight": 251.38,
"QED": 0.6202555030767848
} | C11H13N3S2 | ['[14*]c1cc(C)nc(C)n1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1csc(C)n1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1cc(C)nc(C)n1', ['11', '14']]] |
Oc1cccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)c1 | {
"ESOL (logS)": -5.2862688,
"LogP": 4.059800000000002,
"Molecular Weight": 312.35400000000004,
"QED": 0.42389079154464676
} | C15H12N4O2S | ['[16*]c1cccc(O)c1', '[5*]NC(=S)N=Nc1c(O)[nH]c2ccccc12'] | [['[5*]NC(=S)N=Nc1c(O)[nH]c2ccccc12', '[16*]c1cccc(O)c1', ['5', '16']]] |
C=CCN1C(=O)/C(=C/c2ccccn2)NC1=[Se] | {
"ESOL (logS)": -3.7942459999999993,
"LogP": 0.29619999999999985,
"Molecular Weight": 292.2,
"QED": 0.4948916108147414
} | C12H11N3OSe | ['[8*]CC=C', '[7*]=C1NC(=[Se])N([10*])C1=O', '[7*]=Cc1ccccn1'] | [['[7*]=C1NC(=[Se])N([10*])C1=O', '[7*]=Cc1ccccn1', ['7', '7']], ['[8*]CC=C', '[7*]=C1NC(=[Se])N([10*])C1=O', ['8', '10']]] |
Cc1csc(CS(=O)(=O)c2ccccc2F)n1 | {
"ESOL (logS)": -5.0939432,
"LogP": 2.564520000000001,
"Molecular Weight": 271.338,
"QED": 0.8616252262007817
} | C11H10FNO2S2 | ['[14*]c1nc(C)cs1', '[8*]CS(=O)(=O)c1ccccc1F'] | [['[8*]CS(=O)(=O)c1ccccc1F', '[14*]c1nc(C)cs1', ['8', '14']]] |
COc1c(N)c(C)c(Cl)c(C)c1C(=O)c1ccc(N)cc1 | {
"ESOL (logS)": -5.670946600000001,
"LogP": 3.3608400000000014,
"Molecular Weight": 304.77700000000004,
"QED": 0.6729724985720019
} | C16H17ClN2O2 | ['[3*]OC', '[16*]c1c([16*])c(N)c(C)c(Cl)c1C', '[6*]C([6*])=O', '[16*]c1ccc(N)cc1'] | [['[3*]OC', '[16*]c1c([16*])c(N)c(C)c(Cl)c1C', ['3', '16']], ['[6*]C([6*])=O', '[16*]c1c([16*])c(N)c(C)c(Cl)c1C', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(N)cc1', ['6', '16']]] |
O=C(Nc1ccc(CCC2CCNC2)cc1)c1ncc(F)cc1F | {
"ESOL (logS)": -7.251615200000001,
"LogP": 3.1542000000000012,
"Molecular Weight": 331.366,
"QED": 0.8848231069515148
} | C18H19F2N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CC[8*]', '[15*]C1CCNC1', '[14*]c1ncc(F)cc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc(F)cc1F', ['6', '14']], ['[8*]CC[8*]', '[15*]C1CCNC1', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl | {
"ESOL (logS)": -7.954383800000003,
"LogP": 4.008220000000003,
"Molecular Weight": 336.6460000000001,
"QED": 0.8258466444026293
} | C14H16Cl3NO2 | ['[4*]C(C)(CC)C(=O)CCl', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)c(C)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(CC)C(=O)CCl', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c(C)c(Cl)c1', ['6', '16']]] |
Cc1cccc(C(=O)NC2CCCN(Cc3ccccc3)C2=O)c1 | {
"ESOL (logS)": -6.438022200000001,
"LogP": 2.9160200000000014,
"Molecular Weight": 322.408,
"QED": 0.9407458312810889
} | C20H22N2O2 | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1CCCC([15*])C1=O', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[8*]C[8*]', '[10*]N1CCCC([15*])C1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O)c1cccs1 | {
"ESOL (logS)": -5.642536400000001,
"LogP": 2.6210000000000013,
"Molecular Weight": 375.37200000000007,
"QED": 0.7975144236028928
} | C15H16F3N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[10*]N1C(=O)NC([13*])([13*])C1=O', '[8*]C(F)(F)F', '[15*]C1CCCCC1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[10*]N1C(=O)NC([13*])([13*])C1=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[8*]C(F)(F)F', '[10*]N1C(=O)NC([13*])([13*])C1=O', ['8', '13']], ['[10*]N1C(=O)NC([13*])([13*])C1=O', '[15*]C1CCCCC1', ['10', '15']]] |
CC(OC(=O)C1CCC(=O)NC1)C(=O)c1ccc2c(c1)CCC2 | {
"ESOL (logS)": -5.569304800000001,
"LogP": 1.8158999999999998,
"Molecular Weight": 315.36900000000014,
"QED": 0.6792972526956624
} | C18H21NO4 | ['[4*]C(C)C([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CCC(=O)NC1', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C([6*])=O', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CCC(=O)NC1', ['6', '15']], ['[4*]C(C)C([6*])=O', '[16*]c1ccc2c(c1)CCC2', ['6', '16']]] |
CCC1CCc2c(sc(NC(=O)c3ccco3)c2C(N)=O)C1 | {
"ESOL (logS)": -6.398603600000001,
"LogP": 3.207200000000001,
"Molecular Weight": 318.39800000000014,
"QED": 0.9073800060086828
} | C16H18N2O3S | ['[8*]CC', '[14*]c1sc2c(c1[16*])CCC([15*])C2', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC([15*])C2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CCC([15*])C2', ['6', '16']], ['[8*]CC', '[14*]c1sc2c(c1[16*])CCC([15*])C2', ['8', '15']]] |
COc1ccccc1OC(=O)Cc1ccccc1Cl | {
"ESOL (logS)": -6.520578800000001,
"LogP": 3.4967000000000024,
"Molecular Weight": 276.71899999999994,
"QED": 0.6332878606069703
} | C15H13ClO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CC(C)(C)OC2 | {
"ESOL (logS)": -6.785811600000003,
"LogP": 3.621400000000003,
"Molecular Weight": 349.4080000000002,
"QED": 0.8531233764059333
} | C17H19NO5S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CC(C)(C)OC2', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CC(C)(C)OC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CC(C)(C)OC2', ['6', '16']]] |
O=C(Nc1ccc(C(=O)N2CC3C4CCC(CC4)N3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1 | {
"ESOL (logS)": -10.848601600000006,
"LogP": 7.662700000000007,
"Molecular Weight": 562.1130000000003,
"QED": 0.27811238335460486
} | C35H32ClN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N1CC2C3CCC(CC3)N2Cc2ccccc21', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC2C3CCC(CC3)N2Cc2ccccc21', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1',... |
Cc1nnc(C(C)C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(F)nc1 | {
"ESOL (logS)": -12.056023600000005,
"LogP": 5.485020000000006,
"Molecular Weight": 532.6550000000002,
"QED": 0.45559024904905976
} | C28H39F3N6O | ['[9*]n1c([14*])nnc1C', '[8*]C(C)C', '[5*]N1[C@@H]2CC[C@H]1C[C@H]([15*])C2', '[4*]CC[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC(F)(F)CC1', '[16*]c1ccc(F)nc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[C@H]([4*])[8*]', '[5*]N1[C@@H]2CC[C@H]1C[C@H]([15*])C2', ['4', '5']], ['[4*]CC[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC(F)(F)CC1', ['6', '15']], ['[8*]C(C)C', '[9*]n1c([14*])nnc1C', ['8', '14']], ['[4*]CC[C@H]([4*])[8*]', '[16*]c1ccc(... |
COc1ccc(C(=O)CCCC(=O)N2CCCC2C(N)=O)cc1 | {
"ESOL (logS)": -7.624347599999999,
"LogP": 1.5244999999999997,
"Molecular Weight": 318.373,
"QED": 0.7719332570840055
} | C17H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CCCC([6*])=O', '[5*]N1CCCC1[13*]', '[6*]C(N)=O'] | [['[1*]C(=O)CCCC([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C(=O)CCCC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
NC(=O)c1cncc(N2CCC[C@H](c3[nH]cc(-c4ccccc4)[nH+]3)C2)n1 | {
"ESOL (logS)": -5.684672599999999,
"LogP": 1.7686999999999995,
"Molecular Weight": 349.418,
"QED": 0.7491337445070576
} | C19H21N6O+ | ['[6*]C(N)=O', '[14*]c1cncc([14*])n1', '[5*]N1CCC[C@H]([15*])C1', '[14*]c1c[nH]c([14*])[nH+]1', '[16*]c1ccccc1'] | [['[5*]N1CCC[C@H]([15*])C1', '[14*]c1cncc([14*])n1', ['5', '14']], ['[6*]C(N)=O', '[14*]c1cncc([14*])n1', ['6', '14']], ['[14*]c1c[nH]c([14*])[nH+]1', '[5*]N1CCC[C@H]([15*])C1', ['14', '15']], ['[14*]c1c[nH]c([14*])[nH+]1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1O | {
"ESOL (logS)": -9.396337000000003,
"LogP": 4.115420000000004,
"Molecular Weight": 481.5520000000002,
"QED": 0.4320904099271149
} | C29H27N3O4 | ['[16*]c1ccc(O)c(C)c1', '[8*]C[8*]', '[5*]N1Cc2ncn([9*])c2C[C@H]1[13*]', '[6*]C(=O)O', '[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N1Cc2ncn([9*])c2C[C@H]1[13*]', ['1', '5']], ['[6*]C(=O)O', '[5*]N1Cc2ncn([9*])c2C[C@H]1[13*]', ['6', '13']], ['[8*]C[8*]', '[5*]N1Cc2ncn([9*])c2C[C@H]1[13*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(O)c(C)c1', ['8', '16']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O... |
Cc1ccccc1-n1ccnc1SCCCS(N)(=O)=O | {
"ESOL (logS)": -7.044273,
"LogP": 1.9514199999999997,
"Molecular Weight": 311.432,
"QED": 0.6531409707476937
} | C13H17N3O2S2 | ['[16*]c1ccccc1C', '[9*]n1ccnc1[14*]', '[11*]S[11*]', '[4*]CCCS(N)(=O)=O'] | [['[4*]CCCS(N)(=O)=O', '[11*]S[11*]', ['4', '11']], ['[9*]n1ccnc1[14*]', '[16*]c1ccccc1C', ['9', '16']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']]] |
Cc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1 | {
"ESOL (logS)": -5.605306800000001,
"LogP": 3.596720000000002,
"Molecular Weight": 238.28600000000003,
"QED": 0.6549596939803568
} | C16H14O2 | ['[7*]=Cc1ccc(C)cc1', '[6*]C(=O)C=[7*]', '[16*]c1ccc(O)cc1'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccc(O)cc1', ['6', '16']], ['[7*]=Cc1ccc(C)cc1', '[6*]C(=O)C=[7*]', ['7', '7']]] |
O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCCCC3)c12 | {
"ESOL (logS)": -8.431775800000004,
"LogP": 4.419200000000004,
"Molecular Weight": 382.52900000000034,
"QED": 0.7106340943878334
} | C22H26N2O2S | ['[16*]c1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12', '[4*]CC[8*]', '[5*]N1CCCCCC1'] | [['[4*]CC[8*]', '[5*]N1CCCCCC1', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12', ['8', '16']]] |
CC1=N[C@@H](C[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(O)c2)N=C1 | {
"ESOL (logS)": -5.326047600000001,
"LogP": 2.2753000000000005,
"Molecular Weight": 359.4530000000001,
"QED": 0.6599463759706138
} | C22H23N4O+ | ['[13*][C@H]1N=CC(C)=N1', '[4*]C[8*]', '[5*][NH+]1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(O)c1'] | [['[4*]C[8*]', '[5*][NH+]1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(O)c1', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1N=CC(C)=N1', ['8', '13']]] |
COc1ccc(CN(C)CCc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)cc1 | {
"ESOL (logS)": -10.068711,
"LogP": 2.0953,
"Molecular Weight": 426.5600000000002,
"QED": 0.6105640312694284
} | C19H26N2O5S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', '[12*]S(C)(=O)=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*... |
CC(C)c1cc(S(N)(=O)=O)ccc1OC1CC1 | {
"ESOL (logS)": -5.3782198,
"LogP": 1.9986000000000002,
"Molecular Weight": 255.33899999999994,
"QED": 0.8942040802039626
} | C12H17NO3S | ['[8*]C(C)C', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', '[3*]O[3*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[15*]C1CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', ['3', '16']], ['[8*]C(C)C', '[16*]c1ccc(S(N)(=O)=O)cc1[16*]', ['8', '16']]] |
C[C@@H](CN(C)C(=O)NCCCn1cnc2ccccc21)c1ccccc1 | {
"ESOL (logS)": -9.3679342,
"LogP": 3.871500000000003,
"Molecular Weight": 350.46600000000007,
"QED": 0.657703284931701
} | C21H26N4O | ['[4*]C[C@@H]([8*])C', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cnc2ccccc21', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1cnc2ccccc21', ['8', '9']], ['[4*]C[C@@H]([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
COC1C=C(CCCC(CC[C@]2(C)C3=CCCC(C)(C)[C@H]3CC[C@@H]2C)COS(=O)(=O)[O-])C(=O)O1.[Na+] | {
"ESOL (logS)": -12.187808800000003,
"LogP": 2.288400000000001,
"Molecular Weight": 520.6640000000003,
"QED": 0.13542473391059368
} | C26H41NaO7S | ['[3*]OC', '[4*]CC(CC[8*])CCCC1=CC([13*])OC1=O', '[15*][C@]1(C)C2=CCCC(C)(C)[C@H]2CC[C@@H]1C', '[3*]OS(=O)(=O)[O-]', '[Na+]'] | [['[3*]OS(=O)(=O)[O-]', '[4*]CC(CC[8*])CCCC1=CC([13*])OC1=O', ['3', '4']], ['[3*]OC', '[4*]CC(CC[8*])CCCC1=CC([13*])OC1=O', ['3', '13']], ['[4*]CC(CC[8*])CCCC1=CC([13*])OC1=O', '[15*][C@]1(C)C2=CCCC(C)(C)[C@H]2CC[C@@H]1C', ['8', '15']]] |
COCc1ccccc1NC(=O)NCCOc1cccc(F)c1 | {
"ESOL (logS)": -8.6624956,
"LogP": 3.172600000000001,
"Molecular Weight": 318.34799999999996,
"QED": 0.7709684853248631
} | C17H19FN2O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', ... |
O=C(CNC(=O)c1ccnc2cccnc12)Nc1ccc(F)cc1 | {
"ESOL (logS)": -5.761315,
"LogP": 2.1374000000000004,
"Molecular Weight": 324.315,
"QED": 0.7699392063727831
} | C17H13FN4O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccnc2cccnc12', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[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*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccnc2cccnc12', ['6', '16']]] |
Cc1ccc2c(c1)[C@H]1O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]1C[S@+]2[O-] | {
"ESOL (logS)": -14.568906600000005,
"LogP": 6.559920000000007,
"Molecular Weight": 568.7350000000002,
"QED": 0.20289602361882772
} | C35H36O5S | ['[13*][C@H]1O[C@@H]2c3cc(C)ccc3[S@@+]([O-])C[C@@H]2[C@@H]([15*])[C@@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@@H]2c3cc(C)ccc3[S@@+]([O-])C[C@@H]2[C@@H]([15*])[C@@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@H]1O[C@@H]2c3cc(C)ccc3[S@@+](... |
C=CCn1c(-c2cc(OC)c(OC)cc2COCOC)cc2ccccc2c1=O | {
"ESOL (logS)": -11.070907000000002,
"LogP": 3.992200000000003,
"Molecular Weight": 395.4550000000001,
"QED": 0.3114650491640812
} | C23H25NO5 | ['[8*]CC=C', '[9*]n1c([14*])cc2ccccc2c1=O', '[16*]c1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[3*]OC', '[4*]C[8*]', '[3*]OCOC'] | [['[3*]OCOC', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[8*]CC=C', '[9*]n1c([14*])cc2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1cc([16*])c([16*])cc1[16*]', ['8', '16']], ['[9*]n1c([14*])cc2ccccc2c1=O', '[16*... |
COc1cccc2ncc(Nc3ccccc3)nc12 | {
"ESOL (logS)": -5.418651800000001,
"LogP": 3.3820000000000014,
"Molecular Weight": 251.28900000000002,
"QED": 0.774783826983707
} | C15H13N3O | ['[3*]OC', '[14*]c1cnc2cccc([16*])c2n1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[3*]OC', '[14*]c1cnc2cccc([16*])c2n1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cnc2cccc([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COC(=O)c1ccccc1N(C)c1[nH+]cnc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1N | {
"ESOL (logS)": -7.006734600000002,
"LogP": 0.6662000000000018,
"Molecular Weight": 478.5530000000004,
"QED": 0.4978961289469062
} | C25H30N6O4+2 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N([5*])C', '[14*]c1nc[nH+]c([14*])c1N', '[5*]N1CC[NH+]([5*])CC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CC[NH+]([5*])CC1', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc[nH+]c([14*])c1N', ['5', '14']], ['[5*]N1CC[NH+]([5*])CC1', '[14*]c1nc[nH+]c([14*])c1N', ['5', '14']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['... |
CC1CN(C(=O)Cc2c[nH]c3ccc(F)cc23)CC1N1CCOCC1 | {
"ESOL (logS)": -5.2156096000000005,
"LogP": 2.0286,
"Molecular Weight": 345.4180000000002,
"QED": 0.9259994055447546
} | C19H24FN3O2 | ['[5*]N1CC([15*])C(C)C1', '[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccc(F)cc12', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CC([15*])C(C)C1', ['1', '5']], ['[5*]N1CCOCC1', '[5*]N1CC([15*])C(C)C1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccc(F)cc12', ['8', '16']]] |
COC(=O)c1sc(NC(=O)C2CCCCC2)c(C#N)c1C | {
"ESOL (logS)": -5.6007674000000005,
"LogP": 3.233600000000002,
"Molecular Weight": 306.387,
"QED": 0.8694448964362419
} | C15H18N2O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc([14*])c(C#N)c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc([14*])c(C#N)c1C', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc([14*])c(C#N)c1C', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
Cc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2Cl)c(C(C)C)c1 | {
"ESOL (logS)": -7.2460248000000025,
"LogP": 6.198620000000004,
"Molecular Weight": 347.24100000000004,
"QED": 0.5524922785498767
} | C19H16Cl2O2 | ['[16*]c1ccc(C)cc1[16*]', '[14*]c1oc2ccc(Cl)cc2c(=O)c1Cl', '[8*]C(C)C'] | [['[8*]C(C)C', '[16*]c1ccc(C)cc1[16*]', ['8', '16']], ['[14*]c1oc2ccc(Cl)cc2c(=O)c1Cl', '[16*]c1ccc(C)cc1[16*]', ['14', '16']]] |
Cc1ccccc1CC(C)NC(=O)CSc1nnnn1C(C)(C)C | {
"ESOL (logS)": -7.595318200000001,
"LogP": 2.5760200000000006,
"Molecular Weight": 347.4880000000001,
"QED": 0.8132332489166166
} | C17H25N5OS | ['[16*]c1ccccc1C', '[4*]C(C)C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)(C)C', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C(C)C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
CC(C)c1nc(C(C)NC(=O)C(C)(C)C)cs1 | {
"ESOL (logS)": -5.5718478000000005,
"LogP": 3.4898000000000025,
"Molecular Weight": 254.39899999999997,
"QED": 0.8968173268381111
} | C13H22N2OS | ['[8*]C(C)C', '[14*]c1csc([14*])n1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1csc([14*])n1', ['8', '14']]] |
Nc1ncc(N2CCN(c3cccc(-c4cccnc4)c3)CC2)c(N)n1 | {
"ESOL (logS)": -4.898689200000001,
"LogP": 2.0296,
"Molecular Weight": 347.42600000000016,
"QED": 0.7479371502863813
} | C19H21N7 | ['[16*]c1cnc(N)nc1N', '[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', '[16*]c1cccnc1'] | [['[5*]N1CCN([5*])CC1', '[16*]c1cnc(N)nc1N', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cccnc1', ['16', '16']]] |
NC(CCSCc1cccc(OC(F)(F)F)c1)C(=O)O | {
"ESOL (logS)": -8.192567799999999,
"LogP": 2.6204,
"Molecular Weight": 309.309,
"QED": 0.7575522344609744
} | C12H14F3NO3S | ['[4*]CCC(N)C(=O)O', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCC(N)C(=O)O', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CN1C[C@H]2CN(c3ccc(-c4ccccc4)cn3)C[C@H]2C1.Cc1ccc(S(=O)(=O)O)cc1 | {
"ESOL (logS)": -6.976386000000003,
"LogP": 3.988120000000003,
"Molecular Weight": 451.5920000000002,
"QED": 0.6072988649511704
} | C25H29N3O3S | ['[5*]N1C[C@@H]2CN(C)C[C@@H]2C1', '[14*]c1ccc([16*])cn1', '[16*]c1ccccc1', 'Cc1ccc(S(=O)(=O)O)cc1'] | [['[5*]N1C[C@@H]2CN(C)C[C@@H]2C1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[14*]c1ccc([16*])cn1', '[16*]c1ccccc1', ['16', '16']]] |
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