smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cc(N(Cc2cccnc2)Cc2ccco2)ncn1 | {
"ESOL (logS)": -6.825338800000001,
"LogP": 2.979820000000001,
"Molecular Weight": 280.331,
"QED": 0.7188343655862006
} | C16H16N4O | ['[14*]c1cc(C)ncn1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1cc(C)ncn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(Nc1ccc(OC(=O)C2CCOc3ccccc32)cc1)C1CC1 | {
"ESOL (logS)": -6.771009000000002,
"LogP": 3.506800000000003,
"Molecular Weight": 337.37500000000006,
"QED": 0.6848704145426405
} | C20H19NO4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C1CCOc2ccccc21', '[15*]C1CC1'] | [['[1*]C(=O)C1CCOc2ccccc21', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1Nc1ccc(N2CCCC(N)C2)nc1 | {
"ESOL (logS)": -9.573305800000004,
"LogP": 5.577900000000004,
"Molecular Weight": 523.4240000000003,
"QED": 0.2905411296839396
} | C26H24Cl2N6O2 | ['[6*]C(C)=O', '[14*]c1ccc2ncc([16*])c([16*])c2n1', '[16*]c1cc(Cl)c(O)c(Cl)c1', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCCC(N)C1'] | [['[5*]N1CCCC(N)C1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc2ncc([16*])c([16*])c2n1', ['5', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[6*]C(C)=O', '[14*]c1ccc2ncc([16*])c([16*])c2n1', ['6', '16']], ['[14*]c1ccc2ncc([16*])c([16*])c2n1', '[16*]c1cc(Cl)c(O)c(Cl)c1', ['14', '16']... |
Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2cnn[nH]2)cc1 | {
"ESOL (logS)": -9.334570000000001,
"LogP": 4.972620000000003,
"Molecular Weight": 384.487,
"QED": 0.49041177076059655
} | C23H24N6 | ['[14*]c1ncc(C)c([14*])n1', '[16*]c1ccccc1[16*]', '[8*]C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1cnn[nH]1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)c([14*])n1', ['5', '14']], ['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1ncc(C)c([14*])n1', '[16*]c1ccccc1[16*]', ['14', '16']], ['[14*]c1cnn[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]... |
COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCc4ccccc4)ccc3c2=O)cc1OC | {
"ESOL (logS)": -8.935226000000002,
"LogP": 2.668700000000001,
"Molecular Weight": 445.4750000000002,
"QED": 0.45540670156531116
} | C25H23N3O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[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']], ['[1*]C([6*])=O', '[9*]n1c(=O)[nH]c2cc([16*])ccc2c1=O', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]... |
CCOC(=O)CNC(=O)CNC(=O)c1ccc(OC(C)C)cc1 | {
"ESOL (logS)": -7.8528652,
"LogP": 0.8829000000000002,
"Molecular Weight": 322.36100000000005,
"QED": 0.6931360200144303
} | C16H22N2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)... |
CCn1cc(Cl)c(C(=O)N(C)Cc2c(C)nn(C)c2C)n1 | {
"ESOL (logS)": -5.7634984000000005,
"LogP": 2.17894,
"Molecular Weight": 309.80100000000004,
"QED": 0.8695674812143035
} | C14H20ClN5O | ['[8*]CC', '[9*]n1cc(Cl)c([14*])n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc(Cl)c([14*])n1', ['6', '14']], ['[8*]CC', '[9*]n1cc(Cl)c([14*])n1', ['8', '9']], ['[4*]C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
COc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 | {
"ESOL (logS)": -3.2898129999999997,
"LogP": -0.1842999999999999,
"Molecular Weight": 270.30999999999995,
"QED": 0.8261439127135085
} | C11H14N2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCNC(=O)C1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCNC(=O)C1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
Cc1c(NC(C)CC(C)C)cccc1S(N)(=O)=O | {
"ESOL (logS)": -6.454487200000001,
"LogP": 2.4889200000000002,
"Molecular Weight": 270.398,
"QED": 0.8630798502210402
} | C13H22N2O2S | ['[16*]c1cccc(S(N)(=O)=O)c1C', '[5*]N[5*]', '[4*]C(C)CC(C)C'] | [['[4*]C(C)CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1C', ['5', '16']]] |
NC(=O)[C@@]1(c2ccc(Br)nc2)C[C@@H]2CC[C@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl | {
"ESOL (logS)": -10.619861600000004,
"LogP": 6.290400000000004,
"Molecular Weight": 545.3080000000002,
"QED": 0.3838035689123852
} | C26H24BrCl2N3O | ['[6*]C(N)=O', '[5*]N1[C@@H]2CC[C@H]1CC([15*])([15*])C2', '[16*]c1ccc(Br)nc1', '[4*]C([8*])[8*]', '[16*]c1ccccc1Cl', '[16*]c1ccccc1Cl'] | [['[4*]C([8*])[8*]', '[5*]N1[C@@H]2CC[C@H]1CC([15*])([15*])C2', ['4', '5']], ['[6*]C(N)=O', '[5*]N1[C@@H]2CC[C@H]1CC([15*])([15*])C2', ['6', '15']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[5*]N1[C@@H]2CC[C@H]1CC([15*])([15*])C2', '[16*]c1ccc(Br)nc1', ... |
O=C(O)[C@@H]1Cc2cc(I)c(OCc3c(Cl)cccc3Cl)c(I)c2CN1C(=O)/C=C/c1cccc(Cl)c1 | {
"ESOL (logS)": -13.497689,
"LogP": 7.4863000000000035,
"Molecular Weight": 768.5999999999999,
"QED": 0.2088180042241634
} | C26H18Cl3I2NO4 | ['[6*]C(=O)O', '[5*]N1Cc2c(cc(I)c([16*])c2I)C[C@H]1[13*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(Cl)cccc1Cl', '[1*]C(=O)C=[7*]', '[7*]=Cc1cccc(Cl)c1'] | [['[1*]C(=O)C=[7*]', '[5*]N1Cc2c(cc(I)c([16*])c2I)C[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1Cc2c(cc(I)c([16*])c2I)C[C@H]1[13*]', ['3', '16']], ['[6*]C(=O)O', '[5*]N1Cc2c(cc(I)c([16*])c2I)C[C@H]1[13*]', ['6', '13']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1cccc(Cl)c1', ['7', '7']], ['... |
O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O | {
"ESOL (logS)": -14.027844400000005,
"LogP": 5.147900000000004,
"Molecular Weight": 667.5270000000002,
"QED": 0.13469067255178482
} | C31H24Cl2N4O7S | ['[1*]C(=O)[C@@H]([8*])C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1', '[16*]c1ccccc1', '[10*]N1C(=O)N[C@@H]([13*])C1=O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)[C@@H]([8*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1', ['5', '12']], ['[1*]C(=O)[C@@H]([8*])C[8*]', '[10*]N1C(=O)N[C@@H]([13*])C1=O', ['8', '10']], ['[8*]C[8*]', '[10*]N1C(=O)N[C@@H]([13*])C1=O', ['8', '13']], ['[1*]C(=O)[C@@H]([8*])C[8*]', '[16*]c1ccccc1', [... |
CC(=O)Nc1cccc(OCC(=O)Oc2cc(C)cc(C)c2)c1 | {
"ESOL (logS)": -7.197919800000002,
"LogP": 3.246240000000002,
"Molecular Weight": 313.353,
"QED": 0.6796084048549891
} | C18H19NO4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
Cc1nc(C)c(C)c(Nc2ccc3c(c2)CC(=O)N3)n1 | {
"ESOL (logS)": -4.250821800000001,
"LogP": 2.64006,
"Molecular Weight": 268.32,
"QED": 0.8783186396041859
} | C15H16N4O | ['[14*]c1nc(C)nc(C)c1C', '[5*]N[5*]', '[16*]c1ccc2c(c1)CC(=O)N2'] | [['[5*]N[5*]', '[14*]c1nc(C)nc(C)c1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CC(=O)N2', ['5', '16']]] |
Cc1ccc(C(=O)Nc2ccc(-c3nncn3C)cc2)s1 | {
"ESOL (logS)": -5.4696218000000005,
"LogP": 3.1043200000000013,
"Molecular Weight": 298.37100000000004,
"QED": 0.8079665720011081
} | C15H14N4OS | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nncn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[14*]c1nncn1C', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1cc(/C=C2\CCCN3CC(c4cnccn4)ON=C23)ccc1-n1cnc(C)c1 | {
"ESOL (logS)": -7.086624600000001,
"LogP": 3.5435200000000027,
"Molecular Weight": 416.4850000000001,
"QED": 0.6474071709599425
} | C23H24N6O2 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1CCCN2CC([13*])ON=C12', '[14*]c1cnccn1', '[9*]n1cnc(C)c1'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1CCCN2CC([13*])ON=C12', ['7', '7']], ['[9*]n1cnc(C)c1', '[7*]=Cc1ccc([16*])c([16*])c1', ['9', '16']], ['[7*]=C1CCCN2CC([13*])ON=C12', '[14*]c1cnccn1', ['13', '14']]] |
CCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(OC)cc1)CC(C(=O)O)O2 | {
"ESOL (logS)": -7.452905600000001,
"LogP": 1.5297000000000003,
"Molecular Weight": 441.48300000000023,
"QED": 0.714933831317641
} | C18H19NO8S2 | ['[5*]N1CC([13*])Oc2ccc(S(=O)(=O)CC)cc21', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]OC', '[6*]C(=O)O'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CC([13*])Oc2ccc(S(=O)(=O)CC)cc21', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(=O)O', '[5*]N1CC([13*])Oc2ccc(S(=O)(=O)CC)cc21', ['6', '13']]] |
COC(=O)c1c(NC(=O)OC(C)(C)C)cnn1C | {
"ESOL (logS)": -3.4195298,
"LogP": 1.5536999999999999,
"Molecular Weight": 255.274,
"QED": 0.8106336341847263
} | C11H17N3O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[14*]c1c([16*])cnn1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1c([16*])cnn1C', ['6', '14']]] |
CCOC(=O)Cc1nnc(-c2ccccc2Cl)o1 | {
"ESOL (logS)": -5.6956688,
"LogP": 2.4956000000000005,
"Molecular Weight": 266.684,
"QED": 0.7956747005838823
} | C12H11ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccccc1Cl', ['14', '16']]] |
COCC(C)NC(=O)NCCc1c(Cl)cccc1Cl | {
"ESOL (logS)": -7.7163710000000005,
"LogP": 2.870000000000002,
"Molecular Weight": 305.20500000000004,
"QED": 0.8488537317761855
} | C13H18Cl2N2O2 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1c(Cl)cccc1Cl', ['8', '16']]] |
COc1ccccc1N1CCN(CCCCOc2cc3oc(=O)c4c(c3cc2Cl)CCC4)CC1 | {
"ESOL (logS)": -11.461336600000003,
"LogP": 4.9249000000000045,
"Molecular Weight": 483.00800000000027,
"QED": 0.3351559944577011
} | C27H31ClN2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[4*]CCCC[4*]', '[3*]O[3*]', '[16*]c1cc2oc(=O)c3c(c2cc1Cl)CCC3'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc2oc(=O)c3c(c2cc1Cl)CCC3', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(Cl)ccc2OC)cc1 | {
"ESOL (logS)": -8.502287200000001,
"LogP": 3.149000000000002,
"Molecular Weight": 424.90600000000006,
"QED": 0.7694869379391566
} | C19H21ClN2O5S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]'... |
Nc1cccc(Cn2c(N)nc3ccc(F)cc32)c1 | {
"ESOL (logS)": -4.0174638,
"LogP": 2.3881000000000006,
"Molecular Weight": 256.284,
"QED": 0.6915248816607242
} | C14H13FN4 | ['[16*]c1cccc(N)c1', '[8*]C[8*]', '[9*]n1c(N)nc2ccc(F)cc21'] | [['[8*]C[8*]', '[9*]n1c(N)nc2ccc(F)cc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(N)c1', ['8', '16']]] |
COc1cccc(F)c1C(=O)N1CCn2cncc2C1 | {
"ESOL (logS)": -3.8254385999999996,
"LogP": 1.6867999999999999,
"Molecular Weight": 275.283,
"QED": 0.8375838748727382
} | C14H14FN3O2 | ['[3*]OC', '[16*]c1cccc(F)c1[16*]', '[1*]C([6*])=O', '[5*]N1CCn2cncc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCn2cncc2C1', ['1', '5']], ['[3*]OC', '[16*]c1cccc(F)c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1[16*]', ['6', '16']]] |
Nc1nc(-c2ccccn2)nc(Cl)c1Cc1ccccc1 | {
"ESOL (logS)": -5.689868200000001,
"LogP": 3.365000000000002,
"Molecular Weight": 296.76099999999997,
"QED": 0.752693464772414
} | C16H13ClN4 | ['[14*]c1nc(N)c([16*])c(Cl)n1', '[14*]c1ccccn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[14*]c1nc(N)c([16*])c(Cl)n1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1nc(N)c([16*])c(Cl)n1', '[14*]c1ccccn1', ['14', '14']]] |
CCCNC(=O)N1CCN(c2ccccc2N)CC1 | {
"ESOL (logS)": -4.3081654,
"LogP": 1.5104,
"Molecular Weight": 262.357,
"QED": 0.8117193116695409
} | C14H22N4O | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1N'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1N', ['5', '16']]] |
CN(Cc1cccc(F)c1)C(=O)c1sccc1-n1cnnn1 | {
"ESOL (logS)": -5.7166768,
"LogP": 2.1350999999999996,
"Molecular Weight": 317.349,
"QED": 0.7393410133609418
} | C14H12FN5OS | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(F)c1', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[9*]n1cnnn1', '[14*]c1sccc1[16*]', ['9', '16']]] |
Cc1ccc(CN(C(=O)c2cccc(-n3nc([O-])ccc3=O)c2)C(C)C)o1 | {
"ESOL (logS)": -6.838403000000001,
"LogP": 2.2583200000000003,
"Molecular Weight": 366.39700000000016,
"QED": 0.6906297093678673
} | C20H20N3O4- | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1nc([O-])ccc1=O', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[9*]n1nc([O-])ccc1=O', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCC(C)(CC)[NH2+]CC(=O)N(C)Cc1ccccc1C | {
"ESOL (logS)": -7.928256,
"LogP": 2.0955200000000005,
"Molecular Weight": 277.432,
"QED": 0.8139365217937751
} | C17H29N2O+ | ['[4*]C(C)(CC)CC', '[5*][NH2+][5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)(CC)CC', '[5*][NH2+][5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
Cc1ccc(OCC(=O)OCc2nnnn2-c2ccccc2)cc1 | {
"ESOL (logS)": -7.1474476,
"LogP": 2.09292,
"Molecular Weight": 324.34000000000003,
"QED": 0.646082091875085
} | C17H16N4O3 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']]] |
O=C(NS(=O)(=O)c1ccccc1OCCN1CCCCC1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccccc1 | {
"ESOL (logS)": -18.717418200000004,
"LogP": 8.104900000000008,
"Molecular Weight": 765.3760000000002,
"QED": 0.12873116011980398
} | C43H45ClN4O5S | ['[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[16*]c1ccc(Cl)cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5... |
Cc1cc(CN2CC3OCC(C(=O)NCc4cccs4)C3C2)no1 | {
"ESOL (logS)": -6.3709916,
"LogP": 1.8077199999999995,
"Molecular Weight": 347.44000000000005,
"QED": 0.8933769403355355
} | C17H21N3O3S | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N1CC2OCC([15*])C2C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC2OCC([15*])C2C1', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC2OCC([15*])C2C1', ['6', '15']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCn1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)n1 | {
"ESOL (logS)": -5.719615600000001,
"LogP": 3.418400000000002,
"Molecular Weight": 306.778,
"QED": 0.8063052855258737
} | C13H11ClN4OS | ['[8*]CC', '[9*]n1ccc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc(Cl)cc2s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(Cl)cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]CC', '[9*]n1ccc([14*])n1', ['8', '9']]] |
Cc1cc(NC(=O)COc2cccc(C(C)O)c2)n(C)n1 | {
"ESOL (logS)": -6.005448599999999,
"LogP": 1.7993199999999998,
"Molecular Weight": 289.33500000000004,
"QED": 0.879683084044465
} | C15H19N3O3 | ['[14*]c1cc(C)nn1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[8*]C(C)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[8*]C(C)O', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1ccc(CSc2ncnc3c(Cc4ccc(C)cc4)ncn23)cc1 | {
"ESOL (logS)": -8.358284400000002,
"LogP": 4.624240000000005,
"Molecular Weight": 360.48600000000005,
"QED": 0.486988338070088
} | C21H20N4S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ncn2c([14*])ncnc12', '[8*]C[8*]', '[16*]c1ccc(C)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[14*]c1ncn2c([14*])ncnc12', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ncn2c([14*])ncnc12', ['11', '14']]] |
CNC(=O)C(C)NC(=O)CCc1cc(F)ccc1F | {
"ESOL (logS)": -5.675032799999999,
"LogP": 1.1480999999999997,
"Molecular Weight": 270.27899999999994,
"QED": 0.8428855497828612
} | C13H16F2N2O2 | ['[5*]NC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C(=O)C([4*])C', '[5*]NC', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
O=C(CSc1ncn[nH]1)NCCC1CCCCC1 | {
"ESOL (logS)": -6.797535199999999,
"LogP": 1.9833999999999996,
"Molecular Weight": 268.38599999999997,
"QED": 0.7739837877222233
} | C12H20N4OS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncn[nH]1', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[11*]S[11*]', '[14*]c1ncn[nH]1', ['11', '14']]] |
CCS(=O)(=O)NCCOc1cc(N2CCCC2)nc(C)n1 | {
"ESOL (logS)": -6.9504398,
"LogP": 0.7033199999999995,
"Molecular Weight": 314.41100000000006,
"QED": 0.7460049256434897
} | C13H22N4O3S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1cc([14*])nc(C)n1', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])nc(C)n1', ['3', '14']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N1CCCC1', '[14*]c1cc([14*])nc(C)n1', ['5', '14']]] |
CC(C)(C)Oc1cc(CNC(=O)c2cc(C(C)(C)C)on2)ccn1 | {
"ESOL (logS)": -6.647651200000001,
"LogP": 3.474400000000002,
"Molecular Weight": 331.416,
"QED": 0.9279167228248847
} | C18H25N3O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]C(C)(C)C', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])... |
Cn1ccc(NC(=O)c2c(-n3cccc3)sc3c2CCCC3)n1 | {
"ESOL (logS)": -5.831977000000002,
"LogP": 3.4034000000000013,
"Molecular Weight": 326.42500000000024,
"QED": 0.8017854610367309
} | C17H18N4OS | ['[14*]c1ccn(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCCC2', '[9*]n1cccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCCC2', ['6', '16']], ['[9*]n1cccc1', '[14*]c1sc2c(c1[16*])CCCC2', ['9', '14']]] |
COCCCc1ccc([C@H]2COC(=O)N2c2ccc3[nH]cnc3c2)cc1 | {
"ESOL (logS)": -8.5477912,
"LogP": 3.839800000000003,
"Molecular Weight": 351.406,
"QED": 0.6853107305081698
} | C20H21N3O3 | ['[3*]OC', '[4*]CCC[8*]', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)OC[C@@H]1[13*]', '[16*]c1ccc2[nH]cnc2c1'] | [['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[4*]CCC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1C(=O)OC[C@@H]1[13*]', '[16*]c1ccc2[nH]cnc2c1', ['10', '16']], ['[10*]N1C(=O)OC[C@@H]1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CC(=O)NC1CCN(c2ncc(-c3ccnc(Nc4ccc(CN5CCOCC5)nc4)n3)cc2C#N)C1 | {
"ESOL (logS)": -8.645794200000003,
"LogP": 2.0958799999999997,
"Molecular Weight": 499.5790000000004,
"QED": 0.4979132156266284
} | C26H29N9O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[14*]c1ncc([16*])cc1C#N', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N1CCC([15*])C1', '[14*]c1ncc([16*])cc1C#N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[4*]C[8*]', '[1... |
NC(=O)C1CCCCC1NC(=O)c1ccnc(OC2CCC2)c1 | {
"ESOL (logS)": -6.2374958,
"LogP": 1.7867999999999984,
"Molecular Weight": 317.3890000000001,
"QED": 0.8653163455051146
} | C17H23N3O3 | ['[6*]C(N)=O', '[15*]C1CCCCC1[15*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[5*]N[5*]', '[15*]C1CCCCC1[15*]', ['5', '15']], ['[6*]C(N)=O', '[15*]C1CCCCC1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']]] |
COc1cc(C)c(C(=O)NCCCO)cc1OC | {
"ESOL (logS)": -6.162832199999999,
"LogP": 1.12442,
"Molecular Weight": 253.29799999999994,
"QED": 0.7455858101887721
} | C13H19NO4 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', ['6', '16']]] |
COCCCNC(=O)c1c2c(nc3ccc(C)cc13)CCCC2 | {
"ESOL (logS)": -7.221602200000003,
"LogP": 3.188320000000002,
"Molecular Weight": 312.4130000000002,
"QED": 0.8627220472136924
} | C19H24N2O2 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c2c(nc3ccc(C)cc13)CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c2c(nc3ccc(C)cc13)CCCC2', ['6', '16']]] |
CCOc1ccc(CCN2C(=S)N([C@@H](CC(C)C)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2CC(C)C)cc1 | {
"ESOL (logS)": -19.422847200000007,
"LogP": 6.331100000000007,
"Molecular Weight": 680.0410000000003,
"QED": 0.19842366665273217
} | C38H57N5O2S2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N1C[C@H]([13*])N([5*])C1=S', '[4*]C[C@@H]([4*])CC(C)C', '[5*]N1CCC[C@@H]1[13*]', '[4*]C[8*]', '[5*]N1C(=S)NC[C@@H]1[13*]', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]CC(C)C'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1C[C@H]([13*])N([5*])C1=S', ['4', '5']], ['[4*]C[C@@H]([4*])CC(C)C', '[5*]N1C[C@H]([13*])N([5*])C1=S', ['4', '5']], ['[4*]C[C@@H]([4*])CC(C)C', '[5*]N1CCC[C@@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1C(=S)N... |
CCCC(C)N1CC(C(=O)Nc2ncc(C)s2)CC1=O | {
"ESOL (logS)": -6.570615200000001,
"LogP": 2.4271200000000004,
"Molecular Weight": 295.4080000000001,
"QED": 0.9071677175316413
} | C14H21N3O2S | ['[8*]C(C)CCC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncc(C)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C(C)CCC', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
c1ccc(OCc2nc3c(OCCCNCc4cccnc4)cccc3o2)cc1 | {
"ESOL (logS)": -11.939736000000003,
"LogP": 4.360500000000004,
"Molecular Weight": 389.45500000000004,
"QED": 0.40652195485126275
} | C23H23N3O3 | ['[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2c([16*])cccc2o1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1nc2c([16*])cccc2o1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2c([16*])cccc2o1', ['8', '14'... |
Cc1nnc(NC(=O)N2CCCC2c2nonc2C)s1 | {
"ESOL (logS)": -3.8182802,
"LogP": 1.90694,
"Molecular Weight": 294.34,
"QED": 0.9082488062951769
} | C11H14N6O2S | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[14*]c1nonc1C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1nonc1C', ['13', '14']]] |
O=C(CNCc1ccc(Br)cc1)Nc1ccccc1 | {
"ESOL (logS)": -7.2568144000000006,
"LogP": 3.1774000000000013,
"Molecular Weight": 319.202,
"QED": 0.8886323524471919
} | C15H15BrN2O | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Br)cc1', '[5*]N[5*]', '[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*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
COc1cccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1 | {
"ESOL (logS)": -14.346909599999993,
"LogP": 11.332199999999988,
"Molecular Weight": 644.7780000000001,
"QED": 0.19589240204674874
} | C45H32N4O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[16*]c1c2nc(c([16*])c3ccc([nH]3)c([16*])c3nc(c([16*])c4ccc1[nH]4)C=C3)C=C2', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1c2nc(c([16*])c3ccc([nH]3)c([16*])c3nc(c([16*])c4ccc1[nH]4)C=C3)C=C2', ['16', '16']], ['[16*]c1c2nc(c([16*])c3ccc([nH]3)c([16*])c3nc(c([16*])c4ccc1[nH]4)C=C3)C=C2', '[16*]c1ccccc1', ['16', '16']], ['[16*]c1c2nc(c([16*])c3ccc([nH]3)c([16*]... |
O=C(Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21)NCc1ccccc1Cl | {
"ESOL (logS)": -10.1618478,
"LogP": 3.0428000000000006,
"Molecular Weight": 485.94900000000007,
"QED": 0.3983155709936556
} | C23H20ClN3O5S | ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2cc(S([12*])(=O)=O)ccc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(=O)oc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)oc2cc(S([12*])(=O)=O)ccc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C... |
CC(=O)Nc1ccccc1OCC(=O)Nc1ccccc1N | {
"ESOL (logS)": -6.348007,
"LogP": 2.2447,
"Molecular Weight": 299.33,
"QED": 0.7380788369333998
} | C16H17N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1N'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']]] |
NCc1nn(-c2ccc(C(=O)NCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1 | {
"ESOL (logS)": -19.769358600000004,
"LogP": 2.8838000000000017,
"Molecular Weight": 887.8330000000001,
"QED": 0.05143693766830063
} | C41H40F3N11O9 | ['[8*]CN', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[10*]N1C(=O)c2cccc([16*])c2C1=O', '[15*]C1CCC(=O)NC1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1coc([14*])n1', '[14*]c1cc([16*])ccn1', '[5*]N[5*]... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]'... |
CCc1c(C(=O)Nc2ccnc(C)c2)cnn1-c1ccc(F)cc1 | {
"ESOL (logS)": -6.704623400000002,
"LogP": 3.5295200000000024,
"Molecular Weight": 324.35900000000004,
"QED": 0.7984729025856182
} | C18H17FN4O | ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccnc(C)c1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccnc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]CC', '[9*]n1ncc([16*])c1[14*]', ['8', '14']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']]] |
C[C@@H]1C[NH+](C)CC[C@@H]1NC(=O)CCc1ccccc1 | {
"ESOL (logS)": -4.6374668,
"LogP": 0.6585000000000012,
"Molecular Weight": 261.38899999999995,
"QED": 0.8200339764224139
} | C16H25N2O+ | ['[15*][C@H]1CC[NH+](C)C[C@H]1C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[NH+](C)C[C@H]1C', ['5', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccc(N5CCN(C)CC5)nc4)c(F)c3)c2C1=O | {
"ESOL (logS)": -9.981058200000001,
"LogP": 3.931700000000003,
"Molecular Weight": 647.7560000000001,
"QED": 0.40633740191343076
} | C33H42FN9O4 | ['[8*]CC', '[10*]N1CC(C)(C)Oc2nc([14*])nc([14*])c2C1=O', '[5*]N1CCOC[C@@H]1C', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCN(C)CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOC[C@@H]1C', '[10*]N1CC(C)(C)Oc2nc([14*])nc([14*])c2C1=O', ['5', '14']], ['[5*]N1CCN(C)CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1... |
O=S(=O)(NCc1cccs1)c1cccc(Br)c1 | {
"ESOL (logS)": -6.4790458000000015,
"LogP": 2.9891000000000014,
"Molecular Weight": 332.244,
"QED": 0.935569022104439
} | C11H10BrNO2S2 | ['[12*]S(=O)(=O)c1cccc(Br)c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Br)c1', ['5', '12']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
C=C1CC[C@H]2[C@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O | {
"ESOL (logS)": -7.352636200000001,
"LogP": 1.371799999999999,
"Molecular Weight": 494.5810000000004,
"QED": 0.3179733594773321
} | C26H38O9 | ['[15*][C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2([15*])C', '[1*]C([6*])=O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[8*]CCC1=CCOC1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[1*]C([6*])=O', '[15*][C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2([15*])C', ['6', '15']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[8*]CCC1=CCOC1=O', '[15*][C@H... |
COc1ccc(-c2nnc(SC(C)C#N)o2)cc1OC | {
"ESOL (logS)": -6.621785800000001,
"LogP": 2.7579800000000008,
"Molecular Weight": 291.33200000000005,
"QED": 0.7832248066541787
} | C13H13N3O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]C(C)C#N', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(C)C#N', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
Cc1cc(C)nc(N2CCN(Cc3csc(C)n3)CC2)n1 | {
"ESOL (logS)": -4.9190498,
"LogP": 2.18056,
"Molecular Weight": 303.43500000000006,
"QED": 0.8694543482072481
} | C15H21N5S | ['[14*]c1nc(C)cc(C)n1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1csc(C)n1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)cc(C)n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1csc(C)n1', ['8', '14']]] |
Cc1noc(C(C)OC(=O)c2sc(C)nc2C)n1 | {
"ESOL (logS)": -4.748018799999999,
"LogP": 2.3693600000000004,
"Molecular Weight": 267.30999999999995,
"QED": 0.7943128058917532
} | C11H13N3O3S | ['[14*]c1nc(C)no1', '[4*]C([8*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc(C)nc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1sc(C)nc1C', ['6', '14']], ['[4*]C([8*])C', '[14*]c1nc(C)no1', ['8', '14']]] |
CC[C@@H]([NH3+])Cc1nc([C@H]2CN(CC)CCO2)no1 | {
"ESOL (logS)": -4.7433744,
"LogP": 0.02580000000000071,
"Molecular Weight": 255.34199999999993,
"QED": 0.8024968518865269
} | C12H23N4O2+ | ['[8*]C[C@H]([NH3+])CC', '[14*]c1noc([14*])n1', '[5*]N1CCO[C@@H]([13*])C1', '[4*]CC'] | [['[4*]CC', '[5*]N1CCO[C@@H]([13*])C1', ['4', '5']], ['[8*]C[C@H]([NH3+])CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[5*]N1CCO[C@@H]([13*])C1', '[14*]c1noc([14*])n1', ['13', '14']]] |
C[C@]1(O)CCC2C3CCC4=C/C(=N/OCCN5CCCC5)CC[C@]4(C)C3CC[C@@]21C | {
"ESOL (logS)": -8.296948800000006,
"LogP": 5.168600000000006,
"Molecular Weight": 414.63400000000036,
"QED": 0.5098585808426037
} | C26H42N2O2 | ['[3*]O/N=C1/C=C2CCC3C(CC[C@@]4(C)C3CC[C@]4(C)O)[C@@]2(C)CC1', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[3*]O/N=C1/C=C2CCC3C(CC[C@@]4(C)C3CC[C@]4(C)O)[C@@]2(C)CC1', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']]] |
Fc1ccc(-c2cc(-c3ccsc3)c3ncccc3n2)cc1 | {
"ESOL (logS)": -6.275035000000003,
"LogP": 5.164400000000003,
"Molecular Weight": 306.36500000000007,
"QED": 0.5107076960484431
} | C18H11FN2S | ['[16*]c1ccc(F)cc1', '[14*]c1cc([16*])c2ncccc2n1', '[16*]c1ccsc1'] | [['[14*]c1cc([16*])c2ncccc2n1', '[16*]c1ccc(F)cc1', ['14', '16']], ['[14*]c1cc([16*])c2ncccc2n1', '[16*]c1ccsc1', ['16', '16']]] |
CC(=O)NCCCNC(=O)c1ccc(-n2nc(C)cc2C)nc1 | {
"ESOL (logS)": -6.491625599999999,
"LogP": 1.1401399999999988,
"Molecular Weight": 315.37700000000007,
"QED": 0.7824157947757598
} | C16H21N5O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[9*]n1nc(C)cc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[9*]n1nc(C)cc1C', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
COC1CCCCC1NC(=O)Nc1cccc(Cl)c1 | {
"ESOL (logS)": -5.703213200000001,
"LogP": 3.419100000000002,
"Molecular Weight": 282.7710000000001,
"QED": 0.892386567362918
} | C14H19ClN2O2 | ['[3*]OC', '[15*]C1CCCCC1[15*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[15*]C1CCCCC1[15*]', ['3', '15']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1[15*]', ['5', '15']]] |
C[C@H]1CN2CCN(C(=O)Nc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1 | {
"ESOL (logS)": -5.804964800000002,
"LogP": 3.908000000000003,
"Molecular Weight": 379.5040000000002,
"QED": 0.8318377331942807
} | C23H29N3O2 | ['[5*]N1CCN2C[C@H](C)[C@@]([15*])(C)C[C@@H]2C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[16*]c1cccc(O)c1'] | [['[1*]C([1*])=O', '[5*]N1CCN2C[C@H](C)[C@@]([15*])(C)C[C@@H]2C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N1CCN2C[C@H](C)[C@@]([15*])(C)C[C@@H]2C1', '[16*]c1cccc(O)c1', ['15', '16']]] |
O=C(NC1CCC1)C1CCCN(c2cccnn2)C1 | {
"ESOL (logS)": -4.2019852,
"LogP": 1.3616999999999995,
"Molecular Weight": 260.34100000000007,
"QED": 0.8912741835575537
} | C14H20N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC1', '[5*]N1CCCC([15*])C1', '[14*]c1cccnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[14*]c1cccnn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CCC(CC)[C@@H](O)CNC(=O)c1ccc(-c2ccc(F)cc2)cc1F | {
"ESOL (logS)": -9.529892000000002,
"LogP": 4.158700000000003,
"Molecular Weight": 347.40500000000003,
"QED": 0.7900923385618943
} | C20H23F2NO2 | ['[4*]C[C@H](O)C(CC)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@H](O)C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[16*]c1ccc([16*])c(F)c1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
O=C(Cc1ccc(F)cc1)Nc1ccnn1CC1CCOC1 | {
"ESOL (logS)": -6.5018264000000014,
"LogP": 2.2399000000000004,
"Molecular Weight": 303.33700000000016,
"QED": 0.9213849588562603
} | C16H18FN3O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[8*]C[8*]', '[15*]C1CCOC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCCCC(NC(N)=O)C(=O)NCc1cc(Br)cs1 | {
"ESOL (logS)": -8.2662062,
"LogP": 2.3539000000000003,
"Molecular Weight": 348.26599999999996,
"QED": 0.7067143497811205
} | C12H18BrN3O2S | ['[1*]C(=O)C([4*])CCCC', '[5*]N[5*]', '[1*]C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc(Br)cs1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc(Br)cs1', ['8', '14']]] |
O=C(c1cccc(-n2cccn2)c1)N1CCC2(CC1)OCCCC2O | {
"ESOL (logS)": -4.312340200000001,
"LogP": 2.0184,
"Molecular Weight": 341.4110000000001,
"QED": 0.9073814958840979
} | C19H23N3O3 | ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[9*]n1cccn1', '[5*]N1CCC2(CC1)OCCCC2O'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCCC2O', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[9*]n1cccn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cc1cc(SC(C)C(=O)NCc2ccc(F)cc2)nc(C(C)C)n1 | {
"ESOL (logS)": -8.526293400000002,
"LogP": 3.844520000000003,
"Molecular Weight": 347.45900000000006,
"QED": 0.6370092268006483
} | C18H22FN3OS | ['[14*]c1cc(C)nc([14*])n1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[8*]C(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)C', '[14*]c1cc(C)nc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1cc(C)nc([14*])n1', ['11', '14']]] |
C=CC(=O)Nc1cc(Nc2n[nH]c3cc(Nc4cccc(F)c4)ccc23)c(OC)cc1N(C)CCN(C)C | {
"ESOL (logS)": -13.814838800000004,
"LogP": 5.3201000000000045,
"Molecular Weight": 517.6090000000003,
"QED": 0.19999727891453942
} | C28H32FN7O2 | ['[1*]C(=O)C=C', '[5*]N[5*]', '[16*]c1cc([16*])c([16*])cc1[16*]', '[5*]N[5*]', '[14*]c1n[nH]c2cc([16*])ccc12', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[3*]OC', '[5*]N([5*])C', '[4*]CC[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C=C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c2cc([16*])ccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])c([16*])cc1[16*]', ['5', '16']], ['[5*]... |
CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1 | {
"ESOL (logS)": -9.929557200000003,
"LogP": 4.128800000000003,
"Molecular Weight": 457.4860000000002,
"QED": 0.4328565322991839
} | C26H23N3O5 | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2c(=O)ccoc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(=O)ccoc2c1', ['3', '16']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc... |
CCOc1cc2[nH]c(=S)n(CCCN3CCCC3=O)c(=O)c2cc1OCC | {
"ESOL (logS)": -9.532720300000001,
"LogP": 2.868990000000001,
"Molecular Weight": 391.49300000000017,
"QED": 0.7004600466443347
} | C19H25N3O4S | ['[4*]CC', '[3*]O[3*]', '[9*]n1c(=S)[nH]c2cc([16*])c([16*])cc2c1=O', '[8*]CCC[8*]', '[10*]N1CCCC1=O', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[9*]n1c(=S)[nH]c2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[3*]O[3*]', '[9*]n1c(=S)[nH]c2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[8*]CCC[8*]', '[9*]n1c(=S)[nH]c2cc([16*])c([16*])cc2c1=O', ['8', '9']], ['[8*]CCC[8*]', '[10*]N1C... |
Cc1cc(F)c(NC(=O)c2ccsc2)cc1Nc1ccc2c(c1)OCc1ccc(OC[C@H](O)CO)cc1C2=O | {
"ESOL (logS)": -11.548830000000006,
"LogP": 5.046920000000006,
"Molecular Weight": 548.5920000000003,
"QED": 0.24356883633759607
} | C29H25FN2O6S | ['[16*]c1cc([16*])c(F)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCc1ccc([16*])cc1C2=O', '[3*]O[3*]', '[4*]C[C@H](O)CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@H](O)CO', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCc1ccc([16*])cc1C2=O', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCc1ccc([16*])cc1... |
CC1=C([Se]CC(OC(=O)CC[Se]c2ccccc2)C(=O)NCCCCCC(=O)OCc2ccccc2)C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -19.482554400000005,
"LogP": 4.632000000000004,
"Molecular Weight": 753.6120000000002,
"QED": 0.12154695132948751
} | C36H37NO7Se2 | ['[1*]C(=O)C([4*])C[Se]C1=C(C)C(=O)c2ccccc2C1=O', '[3*]O[3*]', '[1*]C(=O)CC[Se]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)CCCCC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[Se]c1ccccc1', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C[Se]C1=C(C)C(=O)c2ccccc2C1=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C[Se]C1=C(C)C(=O)c2ccccc2C1=O', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)CCCCC[4*]', '... |
O=C(COCc1ccc(C#Cc2ccccc2)cc1)NO | {
"ESOL (logS)": -5.5424202,
"LogP": 2.1084,
"Molecular Weight": 281.311,
"QED": 0.5124619553732543
} | C17H15NO3 | ['[4*]CC(=O)NO', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(C#Cc2ccccc2)cc1'] | [['[3*]O[3*]', '[4*]CC(=O)NO', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccc(C#Cc2ccccc2)cc1', ['8', '16']]] |
O=C(NCCN1CCCCC1)c1cccn2c(=O)c3cc4ccccc4cc3nc12 | {
"ESOL (logS)": -6.9134464000000015,
"LogP": 3.2166000000000015,
"Molecular Weight": 400.48200000000014,
"QED": 0.5343863754822122
} | C24H24N4O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCCC1', '[16*]c1cccn2c(=O)c3cc4ccccc4cc3nc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccn2c(=O)c3cc4ccccc4cc3nc12', ['6', '16']]] |
O=C(c1ccc(O)c(O)c1)c1ccccc1Cl | {
"ESOL (logS)": -4.410509000000001,
"LogP": 2.9822000000000015,
"Molecular Weight": 248.665,
"QED": 0.6345471080209982
} | C13H9ClO3 | ['[6*]C([6*])=O', '[16*]c1ccc(O)c(O)c1', '[16*]c1ccccc1Cl'] | [['[6*]C([6*])=O', '[16*]c1ccc(O)c(O)c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)cccc2s1 | {
"ESOL (logS)": -12.258981800000003,
"LogP": 8.295100000000005,
"Molecular Weight": 486.6240000000002,
"QED": 0.3565364802042964
} | C28H32F2O3S | ['[7*]=C(C)c1cc2c([16*])cccc2s1', '[7*]=CC(=O)O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C(C)(C)C', '[8*]C(C)(C)C', '[3*]O[3*]', '[4*]CC(F)F'] | [['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[7*]=C(C)c1cc2c([16*])cccc2s1', '[7*]=CC(=O)O', ['7', '7']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']], ['[7*]=C(C)... |
Cc1cc(O)c(C(C)C)cc1NC(=O)CCOC1CCOCC1 | {
"ESOL (logS)": -7.986164000000001,
"LogP": 3.348220000000002,
"Molecular Weight": 321.41700000000014,
"QED": 0.7885541281360976
} | C18H27NO4 | ['[16*]c1cc([16*])c(O)cc1C', '[8*]C(C)C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[15*]C1CCOCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCOCC1', ['3', '15']], ['[5*]N[5*]', '[16*]c1cc([16*])c(O)cc1C', ['5', '16']], ['[8*]C(C)C', '[16*]c1cc([16*])c(O)cc1C', ['8', '16']]] |
O=S(=O)(Nc1cc(S(F)(F)(F)(F)F)ccc1O)c1cc(Br)ccc1O | {
"ESOL (logS)": -8.604112,
"LogP": 5.318500000000003,
"Molecular Weight": 470.23500000000007,
"QED": 0.4173499488275876
} | C12H9BrF5NO4S2 | ['[12*]S(=O)(=O)c1cc(Br)ccc1O', '[5*]N[5*]', '[16*]c1cc(S(F)(F)(F)(F)F)ccc1O'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Br)ccc1O', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(S(F)(F)(F)(F)F)ccc1O', ['5', '16']]] |
COC(=O)C(C)CNc1ccccc1C(F)(F)F | {
"ESOL (logS)": -5.9993386000000015,
"LogP": 2.926400000000001,
"Molecular Weight": 261.243,
"QED": 0.8467812928285308
} | C12H14F3NO2 | ['[3*]OC', '[1*]C(=O)C(C)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C(=O)C(C)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(C)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCN1CC(C(=O)Oc2ccc3c(c2)CCC(=O)N3)CC1=O | {
"ESOL (logS)": -4.451859,
"LogP": 1.3451,
"Molecular Weight": 302.33000000000004,
"QED": 0.6752038558587965
} | C16H18N2O4 | ['[8*]CC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['3', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
CC(C)(C)NC(=O)COc1cccc(-n2cnnn2)c1 | {
"ESOL (logS)": -4.6470883999999995,
"LogP": 0.9557999999999998,
"Molecular Weight": 275.312,
"QED": 0.8982175890006692
} | C13H17N5O2 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[9*]n1cnnn1', '[16*]c1cccc([16*])c1', ['9', '16']]] |
CCOC(=O)c1cnn(-c2nc(-c3cccc(F)c3)cs2)c1C(F)(F)F | {
"ESOL (logS)": -7.521272400000001,
"LogP": 4.330400000000002,
"Molecular Weight": 385.34200000000004,
"QED": 0.4955366705029041
} | C16H11F4N3O2S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', '[14*]c1csc([14*])n1', '[16*]c1cccc(F)c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]C(F)(F)F', '[9*]n1ncc([16*])c1[14*]', ['8', '14']], ['[9*]n1ncc([16*])c1[14*]', '[14*]c1csc([14*])n1', ['9', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cccc(F)c1', ['14', '16']... |
CCOC(=O)CNC(=O)c1ccccc1SC(C)C | {
"ESOL (logS)": -7.2569374,
"LogP": 2.4800000000000004,
"Molecular Weight": 281.37700000000007,
"QED": 0.6426897691117147
} | C14H19NO3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]... |
Cc1nc(OCCNC(=O)C2CCC2)cc(N2CCOCC2)n1 | {
"ESOL (logS)": -6.3819702000000005,
"LogP": 0.9167200000000002,
"Molecular Weight": 320.3930000000001,
"QED": 0.785505226657314
} | C16H24N4O3 | ['[14*]c1cc([14*])nc(C)n1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])nc(C)n1', ['3', '14']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']]] |
O=C1CC(c2cnn3cccnc23)c2cc3c(cc2N1)OCO3 | {
"ESOL (logS)": -3.246664400000001,
"LogP": 1.9321,
"Molecular Weight": 308.2970000000001,
"QED": 0.7430199666112962
} | C16H12N4O3 | ['O=C1CC(c2cnn3cccnc23)c2cc3c(cc2N1)OCO3'] | [] |
Cc1ccc(CNC(=O)NCC(=O)Nc2ccc(C)c(F)c2)cc1 | {
"ESOL (logS)": -7.0668022000000015,
"LogP": 2.880440000000001,
"Molecular Weight": 329.37500000000006,
"QED": 0.789258295717232
} | C18H20FN3O2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1cc(NC(=O)NCC2CC2)ccc1Br | {
"ESOL (logS)": -5.6897304,
"LogP": 3.2890200000000016,
"Molecular Weight": 283.169,
"QED": 0.8777188189952826
} | C12H15BrN2O | ['[16*]c1ccc(Br)c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)c(C)c1', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)Nc1ccc(F)c(C(N)=O)c1 | {
"ESOL (logS)": -6.758969600000001,
"LogP": 3.506900000000001,
"Molecular Weight": 335.4230000000001,
"QED": 0.7864921837869213
} | C18H26FN3O2 | ['[8*]C(C)C', '[15*][C@@H]1C[C@H](C)CC[C@@H]1[15*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1C[C@H](C)CC[C@@H]1[15*]', ['5', '15']], ['[6*]C(N)=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[8*]C(C)C', '[15*][C@@H]1C[C@H](C)CC[C@@H]1[15*]', ... |
O=C(O)C1/C(=C\CO)OC2CC(=O)N21 | {
"ESOL (logS)": -1.4685764,
"LogP": -1.0956,
"Molecular Weight": 199.16199999999998,
"QED": 0.5513115228370621
} | C8H9NO5 | ['[6*]C(=O)O', '[7*]=C1OC2CC(=O)N2C1[13*]', '[7*]=CCO'] | [['[6*]C(=O)O', '[7*]=C1OC2CC(=O)N2C1[13*]', ['6', '13']], ['[7*]=C1OC2CC(=O)N2C1[13*]', '[7*]=CCO', ['7', '7']]] |
Cn1c(C(=O)NC2CCCC2)cc2sccc21 | {
"ESOL (logS)": -4.430462200000001,
"LogP": 2.9122000000000012,
"Molecular Weight": 248.35099999999997,
"QED": 0.8708299351853117
} | C13H16N2OS | ['[14*]c1cc2sccc2n1C', '[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', '[14*]c1cc2sccc2n1C', ['6', '14']]] |
CCC1=NN2C(=N)/C(=C\c3cccn3-c3c(C)cccc3C)C(=O)N=C2S1 | {
"ESOL (logS)": -6.602017900000002,
"LogP": 4.123310000000003,
"Molecular Weight": 377.4730000000001,
"QED": 0.8177317193080723
} | C20H19N5OS | ['[7*]=C1C(=N)N2N=C(CC)SC2=NC1=O', '[7*]=Cc1cccn1[9*]', '[16*]c1c(C)cccc1C'] | [['[7*]=C1C(=N)N2N=C(CC)SC2=NC1=O', '[7*]=Cc1cccn1[9*]', ['7', '7']], ['[7*]=Cc1cccn1[9*]', '[16*]c1c(C)cccc1C', ['9', '16']]] |
Cc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc4[nH]ncc4c3)c2)n1 | {
"ESOL (logS)": -7.0163596,
"LogP": 3.770920000000001,
"Molecular Weight": 371.4000000000001,
"QED": 0.5082957088907648
} | C21H17N5O2 | ['[14*]c1cccc(C)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc(C)n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
c1ccc([C@@H](c2ccc(-n3cccc3)cc2)n2ccnc2)cc1 | {
"ESOL (logS)": -7.174382400000001,
"LogP": 4.311500000000002,
"Molecular Weight": 299.377,
"QED": 0.550324308651029
} | C20H17N3 | ['[16*]c1ccccc1', '[8*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccc1', '[9*]n1ccnc1'] | [['[8*]C([8*])[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccc1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
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