Mrv0541 02231217392D          

 35 38  0  0  1  0            999 V2000
   -1.1218   -7.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -7.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -6.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -5.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -5.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -6.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -2.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -3.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7374   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -3.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0915   -2.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -4.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395   -5.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374   -2.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -2.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 19 33  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04405

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)C[C@@H](CCN1C(=O)C2=CC=CC=C2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/t21-/m1/s1

> <INCHI_KEY>
InChIKey=AQYSXARQCHHHLK-OAQYLSRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
51.5504643993263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
471.168187537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H25NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-4-[4-(4-ethoxyphenyl)phenyl]-4-oxobutanoic acid

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.188670631999999

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MASS>
471.5012

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.14104345958309

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8047604691569243

> <JCHEM_PKA_STRONGEST_BASIC>
-4.820915809870492

> <JCHEM_POLAR_SURFACE_AREA>
100.97999999999999

> <JCHEM_REFRACTIVITY>
130.7565

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-[4-(4-ethoxyphenyl)phenyl]-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04405

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl]-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid

$$$$