smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc(Cl)cc1N(C)C(=O)CCc1ccc(C#N)cc1 | {
"ESOL (logS)": -7.784558200000002,
"LogP": 3.8158800000000026,
"Molecular Weight": 328.79900000000004,
"QED": 0.8381186841346254
} | C18H17ClN2O2 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N([5*])C', '[1*]C(=O)CC[8*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
O=C(CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(F)cc1F | {
"ESOL (logS)": -13.965906200000001,
"LogP": 3.3386000000000005,
"Molecular Weight": 634.6110000000002,
"QED": 0.14045044473820317
} | C33H29F3N4O6 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C[4*]', '[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']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@... |
NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3C(=O)CCC3=O)cc2n1 | {
"ESOL (logS)": -6.566669000000002,
"LogP": 2.788800000000001,
"Molecular Weight": 377.37500000000017,
"QED": 0.7077050806255775
} | C21H16FN3O3 | ['[6*]C(N)=O', '[14*]c1cc([16*])c2ccc([16*])cc2n1', '[16*]c1ccc(F)cc1', '[8*]C[8*]', '[10*]N1C(=O)CCC1=O'] | [['[6*]C(N)=O', '[14*]c1cc([16*])c2ccc([16*])cc2n1', ['6', '14']], ['[8*]C[8*]', '[10*]N1C(=O)CCC1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1cc([16*])c2ccc([16*])cc2n1', ['8', '16']], ['[14*]c1cc([16*])c2ccc([16*])cc2n1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
Cc1nc(C2(NC(=O)NCc3cc(C#N)ccc3F)CCCC2)no1 | {
"ESOL (logS)": -6.141069400000001,
"LogP": 2.6575000000000006,
"Molecular Weight": 343.3620000000002,
"QED": 0.8879899958862906
} | C17H18FN5O2 | ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(C#N)ccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(C#N)ccc1F', ['8', '16']], ['[14*]c1noc(C)n1', '[15*]C1([15*])CCCC1', ['14', '15']]] |
COCC(NC(=O)c1cccc2ccc(C)nc12)C(N)=O | {
"ESOL (logS)": -5.4125694,
"LogP": 0.77332,
"Molecular Weight": 287.319,
"QED": 0.8490437864212509
} | C15H17N3O3 | ['[3*]OC', '[4*]CC([4*])C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2ccc(C)nc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C(N)=O', ['3', '4']], ['[4*]CC([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2ccc(C)nc12', ['6', '16']]] |
Cc1nc2ccccc2c(=O)n1CC(=O)Nc1cccnc1 | {
"ESOL (logS)": -4.5840774,
"LogP": 1.7386199999999998,
"Molecular Weight": 294.31399999999996,
"QED": 0.7979115284924325
} | C16H14N4O2 | ['[9*]n1c(C)nc2ccccc2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)nc2ccccc2c1=O', ['8', '9']]] |
O=Cc1ccc([C@@H]2[C@@H](CCCc3ccc(O)cc3)C(=O)N2c2ccc(C=O)cc2)cc1 | {
"ESOL (logS)": -10.982378600000002,
"LogP": 4.744200000000004,
"Molecular Weight": 413.47300000000007,
"QED": 0.4273861857764717
} | C26H23NO4 | ['[16*]c1ccc(C=O)cc1', '[10*]N1C(=O)[C@H]([15*])[C@H]1[13*]', '[8*]CCC[8*]', '[16*]c1ccc(O)cc1', '[16*]c1ccc(C=O)cc1'] | [['[8*]CCC[8*]', '[10*]N1C(=O)[C@H]([15*])[C@H]1[13*]', ['8', '15']], ['[8*]CCC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[10*]N1C(=O)[C@H]([15*])[C@H]1[13*]', '[16*]c1ccc(C=O)cc1', ['10', '16']], ['[10*]N1C(=O)[C@H]([15*])[C@H]1[13*]', '[16*]c1ccc(C=O)cc1', ['13', '16']]] |
CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)CO)CC3)n2c1)S(C)(=O)=O | {
"ESOL (logS)": -8.490417200000003,
"LogP": 2.3404,
"Molecular Weight": 526.4460000000004,
"QED": 0.529821442185198
} | C22H25Cl2N5O4S | ['[5*]N([5*])C', '[14*]c1nc2ccc([16*])cn2c1[14*]', '[16*]c1ccc(Cl)cc1Cl', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CO', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)CO', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[14*]c1nc2ccc([16*])cn2c1[14*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc2ccc([16*])cn2c1[14*]', ['8', '14']], ['[14*]c1nc2ccc([16*])cn2c1[14*]', '[16*]c... |
COC(=O)[C@@H](NC(=O)[C@@H](C)/C=C/[C@@H](C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C | {
"ESOL (logS)": -10.091412000000002,
"LogP": 1.4424000000000003,
"Molecular Weight": 398.5000000000002,
"QED": 0.4255324522744887
} | C20H34N2O6 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H](C)C=[7*]', '[1*]C(=O)[C@H](C)C=[7*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[3*]OC'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H](C)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](C)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', [... |
NC(=O)Nc1ccc(NC(=O)c2cccnc2Oc2cccnc2)cc1 | {
"ESOL (logS)": -7.075404000000002,
"LogP": 3.011800000000002,
"Molecular Weight": 349.35,
"QED": 0.6539432519831734
} | C18H15N5O3 | ['[1*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16... |
CCc1ccccc1/N=C1/NCCO1 | {
"ESOL (logS)": -3.4709942,
"LogP": 1.8562999999999998,
"Molecular Weight": 190.24599999999995,
"QED": 0.7718242242409024
} | C11H14N2O | ['[8*]CC', '[16*]c1ccccc1/N=C1/NCCO1'] | [['[8*]CC', '[16*]c1ccccc1/N=C1/NCCO1', ['8', '16']]] |
O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cccc(F)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.0250956,
"LogP": 2.756400000000001,
"Molecular Weight": 528.4780000000002,
"QED": 0.5164036992960566
} | C24H25F5N4O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1cccc(F)c1', '[16*]c1cccc(F)c1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', ['4', '5']], ['[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1cccc(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
Cn1cccc1C(=O)N1CCC2(CCC(=O)N(C3CC3)C2)CC1 | {
"ESOL (logS)": -4.357934400000001,
"LogP": 2.0323,
"Molecular Weight": 315.41700000000014,
"QED": 0.8381511131211615
} | C18H25N3O2 | ['[14*]c1cccn1C', '[1*]C([6*])=O', '[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[5*]N1CCC2(CCC(=O)N([10*])C2)CC1', '[15*]C1CC1', ['10', '15']]] |
CSc1ccc(C(=O)Nc2c(C)nn(C)c2C)cc1 | {
"ESOL (logS)": -5.3343556,
"LogP": 3.011140000000001,
"Molecular Weight": 275.37699999999995,
"QED": 0.87590398630158
} | C14H17N3OS | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
Cc1ccc2[nH]c(CNC(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)nc2c1 | {
"ESOL (logS)": -4.5365756,
"LogP": 1.3311199999999992,
"Molecular Weight": 349.3500000000001,
"QED": 0.4165973295768803
} | C18H15N5O3 | ['[14*]c1nc2cc(C)ccc2[nH]1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]c(=O)c(=O)[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]c(=O)c(=O)[nH]c2c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nc2cc(C)ccc2[nH]1', ['8', '14']]] |
CCC(CC)CN(CC)C(=O)c1cn2cccnc2n1 | {
"ESOL (logS)": -7.3724696000000005,
"LogP": 2.627600000000001,
"Molecular Weight": 274.36800000000005,
"QED": 0.8133248200613904
} | C15H22N4O | ['[4*]CC(CC)CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[14*]c1cn2cccnc2n1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(CC)CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2cccnc2n1', ['6', '14']]] |
Brc1ccc2c(c1)C(C1=NCCN1)c1ccccc1CS2.O=C(O)/C=C\C(=O)O | {
"ESOL (logS)": -6.9363828000000005,
"LogP": 3.9002000000000008,
"Molecular Weight": 475.36400000000015,
"QED": 0.5829122039631857
} | C21H19BrN2O4S | ['Brc1ccc2c(c1)C(C1=NCCN1)c1ccccc1CS2', '[7*]=CC(=O)O', '[7*]=CC(=O)O'] | [['[7*]=CC(=O)O', '[7*]=CC(=O)O', ['7', '7']]] |
COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1nc3cc(-c4ccc5cc(-c6cnc([C@@H]7C[C@H]8C[C@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)ccc3c(=O)[nH]1)OCCCO2)C(C)C | {
"ESOL (logS)": -15.431728200000004,
"LogP": 5.963100000000004,
"Molecular Weight": 874.9959999999999,
"QED": 0.1286216516797809
} | C47H54N8O9 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CC2(C[C@H]1[13*])OCCCO2', '[14*]c1nc2cc([16*])ccc2c(=O)[nH]1', '[16*]c1ccc2cc([16*])ccc2c1', '[14*]c1cnc([14*])[nH]1', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CC2(C[C@H]1[13*])OCCCO2', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1[C@H]([13*])C[C@H]2C[C@H]21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1'... |
CCOC(=O)Nc1sc2c(c1C(=O)OC)CCC2 | {
"ESOL (logS)": -4.9666304,
"LogP": 2.591800000000001,
"Molecular Weight": 269.32199999999995,
"QED": 0.8565363503900874
} | C12H15NO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCC2', ['6', '16']]] |
CCc1onc(C)c1NC(=O)CNC(=O)c1cc2ccccc2[nH]1 | {
"ESOL (logS)": -6.6103958,
"LogP": 2.39522,
"Molecular Weight": 326.356,
"QED": 0.6700028772997718
} | C17H18N4O3 | ['[8*]CC', '[14*]c1onc(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1onc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2[nH]1', ['6', '14']], ['[8*]CC', '[14*]c1onc(C)c1[16*]', ['8', '14']]] |
C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2c(CC)nc3ccccc32)c2ccccc2)CC1 | {
"ESOL (logS)": -17.082712800000007,
"LogP": 6.970000000000009,
"Molecular Weight": 595.7440000000004,
"QED": 0.09414990518914658
} | C35H41N5O4 | ['[4*]CC=C', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[5*]N1CCC([15*])CC1', '[4*]CCC([8*])C[8*]', '[9*]n1c([14*])nc2ccccc21', '[8*]CC', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC=C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC([8*])C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CCC([8*])C[8*]', '... |
CSc1cccc(NCC(=O)NCc2ccccc2)c1 | {
"ESOL (logS)": -7.7018640000000005,
"LogP": 3.136800000000002,
"Molecular Weight": 286.4,
"QED": 0.8016185710674133
} | C16H18N2OS | ['[11*]SC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']]] |
COc1cc(C)c(Cl)c(C)c1-c1cc(=O)[nH]c(N)n1 | {
"ESOL (logS)": -4.1060096,
"LogP": 2.29794,
"Molecular Weight": 279.72700000000003,
"QED": 0.8837048632601381
} | C13H14ClN3O2 | ['[3*]OC', '[16*]c1cc(C)c(Cl)c(C)c1[16*]', '[14*]c1cc(=O)[nH]c(N)n1'] | [['[3*]OC', '[16*]c1cc(C)c(Cl)c(C)c1[16*]', ['3', '16']], ['[14*]c1cc(=O)[nH]c(N)n1', '[16*]c1cc(C)c(Cl)c(C)c1[16*]', ['14', '16']]] |
CN(CC(=O)NCCN1CCOCC1)C(=O)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -6.453002,
"LogP": 0.688300000000001,
"Molecular Weight": 344.41499999999996,
"QED": 0.8081996783889285
} | C18H24N4O3 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
C=CCNC(=O)C(C)OC(=O)Cc1coc2cc(C)ccc12 | {
"ESOL (logS)": -7.404420999999999,
"LogP": 2.51762,
"Molecular Weight": 301.342,
"QED": 0.6573156834633519
} | C17H19NO4 | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1coc2cc(C)ccc12'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1coc2cc(C)ccc12', ['8', '16']]] |
CN(Cc1cccc(C(N)=O)c1)C(=O)NCc1ccccn1 | {
"ESOL (logS)": -6.0186682,
"LogP": 1.5221,
"Molecular Weight": 298.34599999999995,
"QED": 0.876881169098837
} | C16H18N4O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16... |
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(Cl)cc3)nc(CO)c2c(=O)[nH]1 | {
"ESOL (logS)": -5.2679406,
"LogP": 2.24764,
"Molecular Weight": 384.8270000000001,
"QED": 0.5637944460154994
} | C18H17ClN6O2 | ['[14*]c1nc([14*])n2nc(C)[nH]c(=O)c12', '[14*]c1c([16*])c(C)nn1C', '[16*]c1ccc(Cl)cc1', '[8*]CO'] | [['[8*]CO', '[14*]c1nc([14*])n2nc(C)[nH]c(=O)c12', ['8', '14']], ['[14*]c1nc([14*])n2nc(C)[nH]c(=O)c12', '[14*]c1c([16*])c(C)nn1C', ['14', '16']], ['[14*]c1c([16*])c(C)nn1C', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=C(c1ccco1)N1CC2CCCN(C(=O)C3CCOCC3)C2C1 | {
"ESOL (logS)": -4.231476000000001,
"LogP": 1.7691999999999999,
"Molecular Weight": 332.40000000000015,
"QED": 0.8279335954344892
} | C18H24N2O4 | ['[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1CC2CCCN([5*])C2C1', '[1*]C([6*])=O', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CC2CCCN([5*])C2C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC2CCCN([5*])C2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']]] |
Cn1c(=O)c(=O)[nH]c2cc(-c3noc(-c4ccccc4)n3)ccc21 | {
"ESOL (logS)": -4.0685036000000006,
"LogP": 1.9437999999999998,
"Molecular Weight": 320.30800000000005,
"QED": 0.5696855605825264
} | C17H12N4O3 | ['[16*]c1ccc2c(c1)[nH]c(=O)c(=O)n2C', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[14*]c1noc([14*])n1', '[16*]c1ccc2c(c1)[nH]c(=O)c(=O)n2C', ['14', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CCC(NS(=O)(=O)c1cnn(C)c1)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -6.999273800000002,
"LogP": 2.6934000000000005,
"Molecular Weight": 337.48900000000015,
"QED": 0.8982999642225094
} | C17H27N3O2S | ['[4*]C([8*])CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']], ['[4*]C([8*])CC', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']]] |
COc1ccc(C2CNC(=O)N2C)cc1OC1CC2C3CCC(C3)C12 | {
"ESOL (logS)": -6.678082800000002,
"LogP": 3.2047000000000017,
"Molecular Weight": 342.43900000000014,
"QED": 0.9140576513727252
} | C20H26N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[13*]C1CNC(=O)N1C', '[3*]O[3*]', '[15*]C1CC2C3CCC(C3)C12'] | [['[3*]O[3*]', '[15*]C1CC2C3CCC(C3)C12', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[13*]C1CNC(=O)N1C', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']]] |
COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1oc(C(C)(C)C)cc1C | {
"ESOL (logS)": -9.405509600000002,
"LogP": 4.599720000000004,
"Molecular Weight": 412.5300000000002,
"QED": 0.7526409584857252
} | C24H32N2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCC1', '[1*]C([6*])=O', '[14*]c1cc(C)c([14*])o1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1... |
COc1ccc(CCNC(=O)C2CCN(c3nc4ccccc4nc3C(F)(F)F)CC2)c(OC)c1 | {
"ESOL (logS)": -10.258655000000005,
"LogP": 4.241100000000004,
"Molecular Weight": 488.5100000000002,
"QED": 0.5362807659430484
} | C25H27F3N4O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc2ccccc2nc1[14*]', '[8*]C(F)(F)F', '[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*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc2ccccc2nc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], [... |
CCCCNC(=O)CN1C(=O)C(C)(C)Oc2cccc(N)c21 | {
"ESOL (logS)": -6.1014766,
"LogP": 1.689099999999999,
"Molecular Weight": 305.37800000000004,
"QED": 0.6401907272991356
} | C16H23N3O3 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)C(C)(C)Oc2cccc(N)c21'] | [['[1*]C(=O)CN1C(=O)C(C)(C)Oc2cccc(N)c21', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']]] |
C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1[nH+]ccn1C | {
"ESOL (logS)": -6.2055104,
"LogP": 1.9403999999999997,
"Molecular Weight": 275.332,
"QED": 0.6184282494499034
} | C14H19N4O2+ | ['[4*][C@H]([8*])C', '[16*]c1cccc([N+](=O)[O-])c1', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1[nH+]ccn1C'] | [['[4*][C@H]([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1[nH+]ccn1C', ['8', '14']], ['[4*][C@H]([8*])C', '[16*]c1cccc([N+](=O)[O-])c1', ['8', '16']]] |
O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1 | {
"ESOL (logS)": -9.0673326,
"LogP": 3.8710000000000013,
"Molecular Weight": 453.32300000000004,
"QED": 0.5498869712612627
} | C20H12F5N3O4 | ['[6*]C(=O)O', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc([16*])c(F)c1', '[3*]OC(F)(F)F', '[14*]c1ncccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[6*]C(=O)O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C([8*])[8*]', '[14*]c1ncccc1F', ['8', '14']], ['[4*]C([... |
COC(C)COC(=O)c1ccc(Br)cc1-n1cncn1 | {
"ESOL (logS)": -6.6526424,
"LogP": 2.2215,
"Molecular Weight": 340.177,
"QED": 0.7811404245248997
} | C13H14BrN3O3 | ['[3*]OC', '[4*]CC([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1[16*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1[16*]', ['6', '16']], ['[9*]n1cncn1', '[16*]c1ccc(Br)cc1[16*]', ['9', '16']]] |
O=C(NCc1cccc(F)c1)c1ccc(N2CCCC2=O)cc1 | {
"ESOL (logS)": -6.3545078,
"LogP": 2.882500000000001,
"Molecular Weight": 312.34400000000005,
"QED": 0.9435172014523687
} | C18H17FN2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CON(C)S(=O)(=O)c1cccc(C(=O)NC2CCSc3ccccc32)c1 | {
"ESOL (logS)": -7.363814400000002,
"LogP": 2.835400000000001,
"Molecular Weight": 392.5020000000001,
"QED": 0.7921635970996097
} | C18H20N2O4S2 | ['[16*]c1cccc(S(=O)(=O)N(C)OC)c1', '[1*]C([6*])=O', '[5*]NC1CCSc2ccccc21'] | [['[1*]C([6*])=O', '[5*]NC1CCSc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(S(=O)(=O)N(C)OC)c1', ['6', '16']]] |
Cc1ccc(C)c(N2CC(c3nc(C)no3)CC2=O)c1 | {
"ESOL (logS)": -4.322860800000001,
"LogP": 2.5153600000000003,
"Molecular Weight": 271.32,
"QED": 0.8417355524842314
} | C15H17N3O2 | ['[16*]c1cc(C)ccc1C', '[10*]N1CC([15*])CC1=O', '[14*]c1nc(C)no1'] | [['[10*]N1CC([15*])CC1=O', '[16*]c1cc(C)ccc1C', ['10', '16']], ['[14*]c1nc(C)no1', '[10*]N1CC([15*])CC1=O', ['14', '15']]] |
N=C(N)c1ccc(NCCCCNc2ccc(C(=N)N)cc2N)c(N)c1 | {
"ESOL (logS)": -8.859368600000002,
"LogP": 1.72334,
"Molecular Weight": 354.4620000000001,
"QED": 0.14704598700508395
} | C18H26N8 | ['[16*]c1ccc(C(=N)N)cc1N', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[16*]c1ccc(C(=N)N)cc1N'] | [['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C(=N)N)cc1N', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C(=N)N)cc1N', ['5', '16']]] |
CCC[C@]1(C(F)(F)F)CCCN1Cc1cccc(NC(C)=O)c1 | {
"ESOL (logS)": -8.113403600000003,
"LogP": 4.342000000000003,
"Molecular Weight": 328.37800000000004,
"QED": 0.8717616813758416
} | C17H23F3N2O | ['[8*]CCC', '[5*]N1CCCC1([13*])[13*]', '[8*]C(F)(F)F', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC1([13*])[13*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CCC', '[5*]N1CCCC1([13*])[13*]', ['8', '13']], ['[8*]C(F)(F)F', '[5*]N1CCCC1([13*])[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(C(=O)NNC(=O)c2c(C)nc3sccn23)cc1 | {
"ESOL (logS)": -4.1221812,
"LogP": 2.08744,
"Molecular Weight": 314.37,
"QED": 0.7112163062081467
} | C15H14N4O2S | ['[16*]c1ccc(C)cc1', '[6*]C(=O)NNC([6*])=O', '[14*]c1c(C)nc2sccn12'] | [['[6*]C(=O)NNC([6*])=O', '[14*]c1c(C)nc2sccn12', ['6', '14']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21 | {
"ESOL (logS)": -3.5910958000000015,
"LogP": 3.213000000000002,
"Molecular Weight": 331.75900000000007,
"QED": 0.7281309406683476
} | C16H14ClN3O3 | ['[1*]C(=O)NNC(C)=O', '[5*]N1Cc2ccccc2Oc2ccc(Cl)cc21'] | [['[1*]C(=O)NNC(C)=O', '[5*]N1Cc2ccccc2Oc2ccc(Cl)cc21', ['1', '5']]] |
Cc1cccc(C[NH2+][C@H](C)c2cnc(-c3ccncc3)nc2C)n1 | {
"ESOL (logS)": -6.692879200000001,
"LogP": 2.3750400000000003,
"Molecular Weight": 320.4200000000001,
"QED": 0.783501001630807
} | C19H22N5+ | ['[14*]c1cccc(C)n1', '[4*]C[8*]', '[5*][NH2+][5*]', '[4*][C@@H]([8*])C', '[14*]c1ncc([16*])c(C)n1', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']], ['[4*][C@@H]([8*])C', '[14*]c1ncc([16*])c(C)n1', ['8', '16']], ['[14*]c1ncc([16*])c(C)n1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1cccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)c1 | {
"ESOL (logS)": -4.5325624,
"LogP": 1.69592,
"Molecular Weight": 290.344,
"QED": 0.8418725115515817
} | C14H14N2O3S | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(N)cc1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']]] |
Cc1ccc(CN2CCn3c(CNC(=O)c4cccn4C)cnc3C2)s1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -7.9412898000000025,
"LogP": 3.1706200000000013,
"Molecular Weight": 483.5160000000002,
"QED": 0.5817733627585108
} | C21H24F3N5O3S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N1CCn2c([14*])cnc2C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccn1C', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCn2c([14*])cnc2C1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[4*]C[8*]', '[5*]N1CCn2c([14*])cnc2C1', ['8', '14']]] |
CS(=O)(=O)N1CC(C(=O)NCc2ccc(Cl)cc2)C1 | {
"ESOL (logS)": -4.947242600000001,
"LogP": 0.8476000000000004,
"Molecular Weight": 302.7830000000001,
"QED": 0.8964034755887258
} | C12H15ClN2O3S | ['[12*]S(C)(=O)=O', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(=O)Nc1ccc(OC[C@@H](O)CN2CCOC[C@@H]2C2CC2)cc1 | {
"ESOL (logS)": -7.573544199999999,
"LogP": 1.4954999999999994,
"Molecular Weight": 334.416,
"QED": 0.7905837611760536
} | C18H26N2O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCOC[C@@H]1[13*]', '[15*]C1CC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCOC[C@@H]1[13*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCOC[C@@H]1[13*]', '[15*]C1CC1', ['13', '15']]] |
COc1cccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc12 | {
"ESOL (logS)": -6.514807400000001,
"LogP": 3.2540400000000016,
"Molecular Weight": 332.38100000000003,
"QED": 0.7928840498451731
} | C16H16N2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', '[5*]N[5*]', '[14*]c1onc(C)c1C'] | [['[3*]OC', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2c([16*])cccc12', ['5', '12']], ['[5*]N[5*]', '[14*]c1onc(C)c1C', ['5', '14']]] |
CC(=O)c1ccccc1NCC(=O)N1CCCC(C(N)=O)C1 | {
"ESOL (logS)": -5.6705944,
"LogP": 1.025,
"Molecular Weight": 303.362,
"QED": 0.7944714703321164
} | C16H21N3O3 | ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1ccc(C(=O)N[C@@H](CC2CC2)C(N)=O)nc1OCC1CC1 | {
"ESOL (logS)": -8.3162624,
"LogP": 1.56262,
"Molecular Weight": 317.3890000000001,
"QED": 0.7605488522387525
} | C17H23N3O3 | ['[14*]c1ccc(C)c([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(N)=O', '[15*]C1CC1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(C)c([14*])n1', ['3', '14']], ['[4*][C@@H](C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)c([14*])n1', ['6', '14']], ['[4*][C@@H](C[8*])C(N)=O', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]... |
CC[C@H](O)c1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1 | {
"ESOL (logS)": -8.155144600000003,
"LogP": 4.397120000000003,
"Molecular Weight": 361.4450000000001,
"QED": 0.7063055412331275
} | C22H23N3O2 | ['[8*][C@@H](O)CC', '[14*]c1cc(C)c([16*])cn1', '[14*]c1cc2ccc([16*])cc2cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc2ccc([16*])cc2cn1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*][C@@H](O)CC', '[14*]c1cc(C)c([16*])cn1', ['8', '14']], ['[14*]c1cc(C)c([16*])cn1', '[14*]c1cc2ccc([16*])cc2cn1', ['16', '16']]] |
Cc1ccc2c(N3c4ccccc4C[C@H]3C)cc(C)[nH+]c2n1 | {
"ESOL (logS)": -4.609935200000001,
"LogP": 3.748440000000002,
"Molecular Weight": 290.39,
"QED": 0.6830493017358327
} | C19H20N3+ | ['[16*]c1cc(C)[nH+]c2nc(C)ccc12', '[5*]N1c2ccccc2C[C@H]1C'] | [['[5*]N1c2ccccc2C[C@H]1C', '[16*]c1cc(C)[nH+]c2nc(C)ccc12', ['5', '16']]] |
CCCCN(CCCC)CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21 | {
"ESOL (logS)": -22.33448160000001,
"LogP": 2.749800000000014,
"Molecular Weight": 1732.5980000000004,
"QED": 0.05491940932231533
} | C83H92Cl2N10O27 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O[3*])NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c([16*])cc(O)cc21', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)[C@H... | [['[1*]C(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O[3*])NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c([16*])cc(O)cc21', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC... |
CCC[NH2+][C@H]1CCC[C@@H]1CC[NH+]1CCCC[C@@H]1CC | {
"ESOL (logS)": -7.413211799999999,
"LogP": 1.366000000000001,
"Molecular Weight": 268.4889999999999,
"QED": 0.6958060879599554
} | C17H36N2+2 | ['[4*]CCC', '[5*][NH2+][5*]', '[15*][C@H]1CCC[C@@H]1[15*]', '[4*]CC[8*]', '[5*][NH+]1CCCC[C@@H]1[13*]', '[8*]CC'] | [['[4*]CCC', '[5*][NH2+][5*]', ['4', '5']], ['[4*]CC[8*]', '[5*][NH+]1CCCC[C@@H]1[13*]', ['4', '5']], ['[5*][NH2+][5*]', '[15*][C@H]1CCC[C@@H]1[15*]', ['5', '15']], ['[8*]CC', '[5*][NH+]1CCCC[C@@H]1[13*]', ['8', '13']], ['[4*]CC[8*]', '[15*][C@H]1CCC[C@@H]1[15*]', ['8', '15']]] |
CC1NC(=O)C2CC(NC(=O)NCc3cccc(F)c3)CN2C1=O | {
"ESOL (logS)": -3.8079772000000007,
"LogP": 0.11270000000000024,
"Molecular Weight": 334.3510000000001,
"QED": 0.7329010729871509
} | C16H19FN4O3 | ['[15*]C1CC2C(=O)NC(C)C(=O)N2C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[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*]', '[15*]C1CC2C(=O)NC(C)C(=O)N2C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CN(C)[C@@H]1C[NH+](Cc2ccccc2)CC[C@@H]1CO | {
"ESOL (logS)": -4.090900600000001,
"LogP": 0.013900000000001633,
"Molecular Weight": 249.378,
"QED": 0.7869243684197216
} | C15H25N2O+ | ['[5*]N(C)C', '[5*][NH+]1CC[C@H]([15*])[C@H]([15*])C1', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]CO'] | [['[4*]C[8*]', '[5*][NH+]1CC[C@H]([15*])[C@H]([15*])C1', ['4', '5']], ['[5*]N(C)C', '[5*][NH+]1CC[C@H]([15*])[C@H]([15*])C1', ['5', '15']], ['[8*]CO', '[5*][NH+]1CC[C@H]([15*])[C@H]([15*])C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc(C(=O)N(C)Cc2ccc(SC)cc2)c1F | {
"ESOL (logS)": -7.7341782000000014,
"LogP": 3.828400000000003,
"Molecular Weight": 319.401,
"QED": 0.7845680802366474
} | C17H18FNO2S | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[11*]SC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CCC(C)Nc1ncnc(Nc2ccccc2)c1N | {
"ESOL (logS)": -6.5055782,
"LogP": 3.0128000000000004,
"Molecular Weight": 257.34100000000007,
"QED": 0.7672915559888888
} | C14H19N5 | ['[4*]C(C)CC', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
C1=C(CN[C@@H](Cn2cncn2)c2ccccc2)COc2ccccc21 | {
"ESOL (logS)": -7.888473400000001,
"LogP": 3.0850000000000017,
"Molecular Weight": 332.4070000000001,
"QED": 0.7535749147858831
} | C20H20N4O | ['[4*]CC1=Cc2ccccc2OC1', '[5*]N[5*]', '[4*][C@H]([8*])C[8*]', '[9*]n1cncn1', '[16*]c1ccccc1'] | [['[4*]CC1=Cc2ccccc2OC1', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*][C@H]([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1c(C(=O)N2CCN(CCNC(=O)c3cc(O)c(O)c(O)c3)CC2)nc(Cc2ccc(F)cc2)n(C)c1=O | {
"ESOL (logS)": -8.7992326,
"LogP": 0.8233999999999995,
"Molecular Weight": 555.5630000000002,
"QED": 0.29555138108692586
} | C27H30FN5O7 | ['[3*]OC', '[14*]c1nc([14*])n(C)c(=O)c1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(O)c(O)c(O)c1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc([14*])n(C)c(=O)c1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])n(C)c(=O)c1[16*]', ['6', '14']], ['... |
CC(Sc1nc2ccccc2n1C)C(=O)NC1CCCC1 | {
"ESOL (logS)": -6.312273200000002,
"LogP": 3.112700000000001,
"Molecular Weight": 303.43100000000015,
"QED": 0.8828720979920079
} | C16H21N3OS | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nc2ccccc2n1C', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nc2ccccc2n1C', ['11', '14']]] |
O=S(=O)(Cc1ccccc1)NCC1(c2ccccc2)CCC1 | {
"ESOL (logS)": -8.071292600000001,
"LogP": 3.2279000000000018,
"Molecular Weight": 315.43800000000016,
"QED": 0.8893764378133433
} | C18H21NO2S | ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCC1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[15*]C1([15*])CCC1', ['8', '15']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']], ['[15*]C1([15*])CCC1', '[16*]c1ccccc1', ['15', '16']]] |
O=C(O)Cc1ccc2[nH]c3ccc(CC(=O)O)cc3c2c1 | {
"ESOL (logS)": -5.8487936000000005,
"LogP": 2.5753000000000004,
"Molecular Weight": 283.283,
"QED": 0.6860449299867212
} | C16H13NO4 | ['[8*]CC(=O)O', '[16*]c1ccc2[nH]c3ccc([16*])cc3c2c1', '[8*]CC(=O)O'] | [['[8*]CC(=O)O', '[16*]c1ccc2[nH]c3ccc([16*])cc3c2c1', ['8', '16']], ['[8*]CC(=O)O', '[16*]c1ccc2[nH]c3ccc([16*])cc3c2c1', ['8', '16']]] |
Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccc(F)c(Br)c2)n(C)c1=O | {
"ESOL (logS)": -4.908458,
"LogP": 2.1357,
"Molecular Weight": 436.2850000000001,
"QED": 0.6178259934389975
} | C18H19BrFN5O2 | ['[5*]N1CCCCn2c1nc1c2c(=O)n(C)c(=O)n1C', '[4*]C[8*]', '[16*]c1ccc(F)c(Br)c1'] | [['[4*]C[8*]', '[5*]N1CCCCn2c1nc1c2c(=O)n(C)c(=O)n1C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)c(Br)c1', ['8', '16']]] |
O=C(CSc1nnc2c(n1)[nH]c1ccccc12)N1CCOCC1 | {
"ESOL (logS)": -4.558097000000001,
"LogP": 1.4569999999999999,
"Molecular Weight": 329.3850000000002,
"QED": 0.7324492884778677
} | C15H15N5O2S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc2c(n1)[nH]c1ccccc12', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc2c(n1)[nH]c1ccccc12', ['11', '14']]] |
Cc1noc(C)c1CN1CCC(N2CCOCC2)C(CCCO)C1 | {
"ESOL (logS)": -6.90986,
"LogP": 1.58664,
"Molecular Weight": 337.4640000000001,
"QED": 0.8504632965209962
} | C18H31N3O3 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[5*]N1CCC([15*])C([15*])C1', '[5*]N1CCOCC1', '[8*]CCCO'] | [['[4*]C[8*]', '[5*]N1CCC([15*])C([15*])C1', ['4', '5']], ['[5*]N1CCOCC1', '[5*]N1CCC([15*])C([15*])C1', ['5', '15']], ['[8*]CCCO', '[5*]N1CCC([15*])C([15*])C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
COc1ccc2nccc(C(=O)OCCCN(C)CCCOC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c2c1 | {
"ESOL (logS)": -16.474866800000004,
"LogP": 4.394600000000004,
"Molecular Weight": 552.6240000000004,
"QED": 0.15306555053725485
} | C30H36N2O8 | ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N([5*])C', '[4*]CCC[4*]', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2nccc([16*])c2c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16... |
CCn1cncc1-c1c(-c2ccccc2)ncn1Cc1c(C)noc1C | {
"ESOL (logS)": -7.872599600000003,
"LogP": 4.086640000000003,
"Molecular Weight": 347.42200000000014,
"QED": 0.545482612563456
} | C20H21N5O | ['[8*]CC', '[9*]n1cncc1[14*]', '[9*]n1cnc([14*])c1[14*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1c(C)noc1C'] | [['[8*]CC', '[9*]n1cncc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1cnc([14*])c1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[9*]n1cncc1[14*]', '[9*]n1cnc([14*])c1[14*]', ['14', '14']], ['[9*]n1cnc([14*])c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CC(NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 | {
"ESOL (logS)": -4.5844932,
"LogP": 0.31110000000000015,
"Molecular Weight": 341.37100000000004,
"QED": 0.739384100294755
} | C17H19N5O3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c1c(=O)n(C)c(=O)n2C', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc2c1Oc1ccccc1C2SCCN1CCCCC1 | {
"ESOL (logS)": -8.114733400000002,
"LogP": 5.409220000000005,
"Molecular Weight": 339.5040000000002,
"QED": 0.7388717637374047
} | C21H25NOS | ['[11*]SC1c2ccccc2Oc2c(C)cccc21', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]CC[4*]', '[11*]SC1c2ccccc2Oc2c(C)cccc21', ['4', '11']]] |
CN(CCCOc1ccccc1)C(=O)C1CCCN(C(=O)C2CC2)C1 | {
"ESOL (logS)": -8.571996000000002,
"LogP": 2.562500000000001,
"Molecular Weight": 344.45500000000015,
"QED": 0.7144695289569936
} | C20H28N2O3 | ['[5*]N([5*])C', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1CC1',... |
Cc1cccc(-c2nnc3c(N)c(Cl)ccn23)c1 | {
"ESOL (logS)": -3.706416,
"LogP": 2.94032,
"Molecular Weight": 258.712,
"QED": 0.7301103527360501
} | C13H11ClN4 | ['[16*]c1cccc(C)c1', '[14*]c1nnc2c(N)c(Cl)ccn12'] | [['[14*]c1nnc2c(N)c(Cl)ccn12', '[16*]c1cccc(C)c1', ['14', '16']]] |
O=C(CN(N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -18.02328720000001,
"LogP": 8.18410000000001,
"Molecular Weight": 862.7910000000004,
"QED": 0.14110324463982726
} | C43H47Cl2F6N7O | ['[1*]C(=O)CN(N1CCN([5*])CC1)N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])C([13*])C1', '[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)CN(N1CCN([5*])CC1)N1CCN([5*])CC1', '[5*]N1CCN([5*])C([13*])C1', ['1', '5']], ['[4*]C[8*]', '[1*]C(=O)CN(N1CCN([5*])CC1)N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[1*]C(=O)CN(N1CCN([5*])CC1)N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ... |
Cc1[nH]ncc1CCCNC(=O)CCN | {
"ESOL (logS)": -5.2606458,
"LogP": 0.11572000000000082,
"Molecular Weight": 210.28099999999995,
"QED": 0.5828520546945156
} | C10H18N4O | ['[16*]c1cn[nH]c1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C(=O)CCN'] | [['[1*]C(=O)CCN', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1cn[nH]c1C', ['8', '16']]] |
O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1 | {
"ESOL (logS)": -9.448708300000003,
"LogP": 3.2128900000000016,
"Molecular Weight": 472.99800000000016,
"QED": 0.4075082142480329
} | C23H25ClN4O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1', '[9*]n1c(=S)[nH]c2cc([16*])ccc2c1=O', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(=S)[nH]c2cc([16*])ccc2c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(=S)[nH]c2cc([16*])ccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COc1cc2oc(-c3cccc(-c4ccccc4)c3C)nc2cc1CNCCO | {
"ESOL (logS)": -9.839749000000005,
"LogP": 4.560720000000005,
"Molecular Weight": 388.4670000000002,
"QED": 0.45439336124221835
} | C24H24N2O3 | ['[3*]OC', '[14*]c1nc2cc([16*])c([16*])cc2o1', '[16*]c1cccc([16*])c1C', '[16*]c1ccccc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCO'] | [['[3*]OC', '[14*]c1nc2cc([16*])c([16*])cc2o1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2cc([16*])c([16*])cc2o1', ['8', '16']], ['[14*]c1nc2cc([16*])c([16*])cc2o1', '[16*]c1cccc([16*])c1C', ['14', '16']], ['[16*]c1cccc([16*])c1C', '[16*]c1ccccc... |
CC(C)NC(=O)c1cc(O)c(=O)c2c(O)c(O)c(Br)cc2c1 | {
"ESOL (logS)": -4.4057596,
"LogP": 2.2175000000000002,
"Molecular Weight": 368.183,
"QED": 0.608452765487328
} | C15H14BrNO5 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(O)c(=O)c2c(O)c(O)c(Br)cc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(O)c(=O)c2c(O)c(O)c(Br)cc2c1', ['6', '16']]] |
Cc1ccc(Nc2ncnc3ccccc23)cc1.Cl | {
"ESOL (logS)": -5.326136800000001,
"LogP": 4.103620000000002,
"Molecular Weight": 271.75100000000003,
"QED": 0.7623468871979405
} | C15H14ClN3 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[14*]c1ncnc2ccccc12', 'Cl'] | [['[5*]N[5*]', '[14*]c1ncnc2ccccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']]] |
Cc1nc(NC(C)C(C)C)c2c3c(sc2n1)CCC3 | {
"ESOL (logS)": -5.922846800000001,
"LogP": 3.9448200000000027,
"Molecular Weight": 275.42100000000005,
"QED": 0.9215049067732052
} | C15H21N3S | ['[14*]c1nc(C)nc2sc3c(c12)CCC3', '[5*]N[5*]', '[4*]C(C)C(C)C'] | [['[4*]C(C)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)nc2sc3c(c12)CCC3', ['5', '14']]] |
COc1cccc(F)c1[C@@H]1C[C@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 | {
"ESOL (logS)": -7.933370000000001,
"LogP": 3.567400000000002,
"Molecular Weight": 399.34000000000003,
"QED": 0.7814772078257055
} | C19H17F4NO4 | ['[3*]OC', '[16*]c1cccc(F)c1[16*]', '[10*]N1C(=O)[C@@H](O)C[C@H]1[13*]', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]OC', '[16*]c1cccc(F)c1[16*]', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[10*]N1C(=O)[C@@H](O)C[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1C(=O)[C@@H](O)C[C@H]1[13*]', '[16*]c1cccc(F)c1[16*]', ['13', '16']]] |
O=C(NCc1ccc(COCc2ccccc2)cc1)Nc1ccccn1 | {
"ESOL (logS)": -9.4396546,
"LogP": 4.1201000000000025,
"Molecular Weight": 347.418,
"QED": 0.675651184886695
} | C21H21N3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[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*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', ... |
CCN(C(=O)Nc1ccc(C(C)=O)cc1)C(C)C(C)C | {
"ESOL (logS)": -7.441681000000003,
"LogP": 3.787500000000003,
"Molecular Weight": 276.38,
"QED": 0.8317931520746137
} | C16H24N2O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(C)=O', '[4*]C(C)C(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
N/C(CC(=O)Nc1ccccc1Oc1ccccc1)=N\O | {
"ESOL (logS)": -6.4558356,
"LogP": 2.5538999999999996,
"Molecular Weight": 285.303,
"QED": 0.3401948920917382
} | C15H15N3O3 | ['[1*]C(=O)C/C(N)=N/O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C/C(N)=N/O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
O=C(CC1=CCCCC1)N1CCCC1CC(O)c1ccco1 | {
"ESOL (logS)": -7.4153904000000015,
"LogP": 3.5846000000000027,
"Molecular Weight": 303.402,
"QED": 0.8458282473878923
} | C18H25NO3 | ['[1*]C(=O)CC1=CCCCC1', '[5*]N1CCCC1[13*]', '[8*]CC([8*])O', '[14*]c1ccco1'] | [['[1*]C(=O)CC1=CCCCC1', '[5*]N1CCCC1[13*]', ['1', '5']], ['[8*]CC([8*])O', '[5*]N1CCCC1[13*]', ['8', '13']], ['[8*]CC([8*])O', '[14*]c1ccco1', ['8', '14']]] |
FC(F)(F)Cn1ccnc1CN1CCOC(Cn2cccn2)C1 | {
"ESOL (logS)": -6.1578482,
"LogP": 1.5428999999999995,
"Molecular Weight": 329.326,
"QED": 0.8349367544828364
} | C14H18F3N5O | ['[8*]CC(F)(F)F', '[9*]n1ccnc1[14*]', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[8*]CC(F)(F)F', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '14']]] |
COC(=O)COC(=O)c1ccc(-n2nnnc2SC)cc1 | {
"ESOL (logS)": -5.3073978,
"LogP": 0.7139999999999997,
"Molecular Weight": 308.3190000000001,
"QED": 0.5884651220077088
} | C12H12N4O4S | ['[3*]OC', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1nnnc1[14*]', '[11*]SC'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]SC', '[9*]n1nnnc1[14*]', ['11', '14']]] |
Cl.O=C(OCCN1CCOCC1)c1ccccc1 | {
"ESOL (logS)": -5.227174799999999,
"LogP": 1.5974,
"Molecular Weight": 271.74399999999997,
"QED": 0.7800188725503503
} | C13H18ClNO3 | ['Cl', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
Clc1ccc(Nc2nnc(Cc3c(Cl)cccc3Cl)o2)cc1Cl | {
"ESOL (logS)": -8.673315800000001,
"LogP": 6.017600000000002,
"Molecular Weight": 389.0690000000001,
"QED": 0.5933054987194544
} | C15H9Cl4N3O | ['[16*]c1ccc(Cl)c(Cl)c1', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[8*]C[8*]', '[16*]c1c(Cl)cccc1Cl'] | [['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c(Cl)c1', ['5', '16']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
CC(=O)c1ccc(CC(=O)NCc2ccc(F)c(C)c2)cc1 | {
"ESOL (logS)": -7.211179600000001,
"LogP": 3.1956200000000017,
"Molecular Weight": 299.34499999999997,
"QED": 0.8618347231635314
} | C18H18FNO2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)c(C)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c(C)c1', ['8', '16']]] |
CCc1cc(=O)[nH]c(-c2cccc(NC(=O)C(O)c3ccccc3)c2)n1 | {
"ESOL (logS)": -6.927200000000001,
"LogP": 2.671400000000001,
"Molecular Weight": 349.39000000000004,
"QED": 0.6598434332398588
} | C20H19N3O3 | ['[8*]CC', '[14*]c1cc(=O)[nH]c([14*])n1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([8*])O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC', '[14*]c1cc(=O)[nH]c([14*])n1', ['8', '14']], ['[1*]C(=O)C([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cc(=O)[nH]c([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CN1CCN(C(=O)c2c3c(nc4ccccc24)CCCC3)CC1 | {
"ESOL (logS)": -3.8761166000000014,
"LogP": 2.5012000000000008,
"Molecular Weight": 309.4130000000001,
"QED": 0.8119356140951849
} | C19H23N3O | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[16*]c1c2c(nc3ccccc13)CCCC2'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c2c(nc3ccccc13)CCCC2', ['6', '16']]] |
O=c1[nH]c2scc(-c3ccccc3)c2c(=O)n1CCCO | {
"ESOL (logS)": -5.347042,
"LogP": 1.8007,
"Molecular Weight": 302.35500000000013,
"QED": 0.7714388923199119
} | C15H14N2O3S | ['[9*]n1c(=O)[nH]c2scc([16*])c2c1=O', '[16*]c1ccccc1', '[8*]CCCO'] | [['[8*]CCCO', '[9*]n1c(=O)[nH]c2scc([16*])c2c1=O', ['8', '9']], ['[9*]n1c(=O)[nH]c2scc([16*])c2c1=O', '[16*]c1ccccc1', ['16', '16']]] |
Cc1cccc(C)c1NC(=O)C[NH+]1CCS[C@@H](C(C)C)C1 | {
"ESOL (logS)": -5.6382858,
"LogP": 1.8982400000000001,
"Molecular Weight": 307.48300000000006,
"QED": 0.8906367106908021
} | C17H27N2OS+ | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*][NH+]1CCS[C@@H]([13*])C1', '[8*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]1CCS[C@@H]([13*])C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[8*]C(C)C', '[5*][NH+]1CCS[C@@H]([13*])C1', ['8', '13']]] |
CCC(c1nc2snc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -11.817876200000004,
"LogP": 4.460440000000004,
"Molecular Weight": 489.64500000000027,
"QED": 0.3745947595523544
} | C27H31N5O2S | ['[4*]C([8*])CC', '[9*]n1c([14*])nc2snc(C)c2c1=O', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N([5*])[5*]', '[4*]CCCN', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCN', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nc2snc(C)c2c1=O', ['8', '9']], ['[4*]C([8*])CC', '[9*]n1c([14*])nc2snc(C)c2c1=O', ['8', '14']... |
COC(=O)c1ccc(C(=O)Nc2nc(C3CC3)cs2)s1 | {
"ESOL (logS)": -6.216147800000001,
"LogP": 3.1209000000000016,
"Molecular Weight": 308.38399999999996,
"QED": 0.8811643694324808
} | C13H12N2O3S2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[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*]c1ccc([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CC(C(=O)O)c1ccc(Nc2ccccc2)cc1 | {
"ESOL (logS)": -6.311527000000001,
"LogP": 3.6183000000000014,
"Molecular Weight": 241.29000000000002,
"QED": 0.8591031420491113
} | C15H15NO2 | ['[8*]C(C)C(=O)O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[8*]C(C)C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCc1ccncc1)c1cc(C(=O)C2CC2)c[nH]1 | {
"ESOL (logS)": -6.0970968,
"LogP": 1.9324000000000001,
"Molecular Weight": 269.3039999999999,
"QED": 0.8143730436142905
} | C15H15N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[14*]c1cc([16*])c[nH]1', '[6*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[6*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[6*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COc1ccc(CN(CCc2ccccc2)Cc2ccccc2)cc1OC | {
"ESOL (logS)": -11.660888000000003,
"LogP": 4.948700000000005,
"Molecular Weight": 361.48500000000007,
"QED": 0.5382429911080019
} | C24H27NO2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]CC[... |
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