11957394
  -OEChem-10051721263D

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   -3.2681    1.5723    0.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5125    1.3232   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    2.0028    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626   -0.1770   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501   -0.7637    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216   -0.9770   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    1.4795   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    2.2033    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5965   -2.1505    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682   -2.3637   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    0.1740   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -0.3519    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784    2.0348   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    2.2590   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    0.4277   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    1.5533    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556   -2.9505    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223    1.7332   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -2.5964   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395    0.1448    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -3.9613    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188   -0.4433    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6851    3.0890    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    0.7653    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9358   -2.9867   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178   -0.4706    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3945    3.2788   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08753

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GARHCDOTUULBOQ-PKNBQFBNSA-N/SDF?record_type=3d

> <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

$$$$