Mrv0541 05041402382D          

 36 39  0  0  1  0            999 V2000
   11.4071   -0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6926    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058    1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492   -0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637    1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347    1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    2.8452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2637    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    2.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    2.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    3.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    1.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    4.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    4.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782   -0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    2.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 16 15  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23  5  2  0  0  0  0
 24  6  2  0  0  0  0
 24 23  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 21 28  1  1  0  0  0
 29 16  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 25  2  0  0  0  0
 31 26  2  0  0  0  0
 32 27  2  0  0  0  0
 33 28  2  0  0  0  0
 34 28  1  0  0  0  0
 35  2  1  0  0  0  0
 35 22  1  0  0  0  0
 21 36  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04405

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CCN1C(=O)C2=CC=CC=C2C1=O)(CC(=O)C1=CC=C(C=C1)C1=CC=C(OCC)C=C1)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-/m0/s1

> <INCHI_KEY>
AQYSXARQCHHHLK-NRFANRHFSA-N

> <FORMULA>
C28H25NO6

> <MOLECULAR_WEIGHT>
471.5012

> <EXACT_MASS>
471.168187537

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993624952215326

> <JCHEM_AVERAGE_POLARIZABILITY>
50.78510533296196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-4-{4'-ethoxy-[1,1'-biphenyl]-4-yl}-4-oxobutanoic acid

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.188670631999999

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.978999498378347

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8047604692004775

> <JCHEM_PKA_STRONGEST_BASIC>
-4.820915809870492

> <JCHEM_POLAR_SURFACE_AREA>
100.98000000000002

> <JCHEM_REFRACTIVITY>
130.75649999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04405

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01160

> <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

$$$$