2391
  -OEChem-10051722003D

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    0.0186    1.1039    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    0.5571    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2142    0.2203    1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    0.7150   -0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0919    3.5874    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -0.6217    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2607    0.2042   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -1.7930   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2010    4.7871    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    3.5429   -1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    4.7731   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -2.2830   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132   -2.1933   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6092   -2.7395   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2883   -3.2370   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB09020

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)OC1=CC=C(C=C1)C(C1=CC=C(OC(C)=O)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3

> <INCHI_KEY>
KHOITXIGCFIULA-UHFFFAOYSA-N

> <FORMULA>
C22H19NO4

> <MOLECULAR_WEIGHT>
361.3906

> <EXACT_MASS>
361.131408101

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001204621383279969

> <JCHEM_AVERAGE_POLARIZABILITY>
38.48347346301067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-(acetyloxy)phenyl](pyridin-2-yl)methyl}phenyl acetate

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.612595577333333

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.0813740438639865

> <JCHEM_POLAR_SURFACE_AREA>
65.49000000000001

> <JCHEM_REFRACTIVITY>
100.1488

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$