Y12
  Mrv0541 02241214182D          

 27 28  0  0  0  0            999 V2000
   -5.2729    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    1.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    0.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    1.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -1.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -2.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -2.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2729    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08753

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)OC1=CC=C(\C=C\C(=O)NCCC2=CC=CC=C2)C=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+

> <INCHI_KEY>
GARHCDOTUULBOQ-PKNBQFBNSA-N

> <FORMULA>
C21H21NO5

> <MOLECULAR_WEIGHT>
367.3951

> <EXACT_MASS>
367.141972787

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.411477248598362e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
39.39278151913345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(acetyloxy)-5-[(1E)-2-[(2-phenylethyl)carbamoyl]eth-1-en-1-yl]phenyl acetate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
2.7804759829999997

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.167453487250308

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38811344266676084

> <JCHEM_POLAR_SURFACE_AREA>
81.69999999999999

> <JCHEM_REFRACTIVITY>
101.41120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08753

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE

$$$$