22747857
  -OEChem-10051720593D

 28 28  0     0  0  0  0  0  0999 V2000
   -0.0153   -0.8755    0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -1.2336   -1.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537    0.8820    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852   -0.6471    0.8022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517   -0.3861   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -1.1639   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190   -0.6325    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    0.8938   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9427    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    1.6170   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3366   -0.2193    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.9463   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458    0.7235    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348    1.0604    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    1.8704    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -2.2405   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -0.9108   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700   -0.8997    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -1.3665   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209    1.3389   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -1.9379    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117   -0.4114    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    2.6137   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709   -0.6522    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    1.6236    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    1.6611   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    2.7790   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    2.0455    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07293

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)CNC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO3/c1-9(13)7-12-11(14)15-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)

> <INCHI_KEY>
GVRXLHLFAABVLJ-UHFFFAOYSA-N

> <FORMULA>
C11H13NO3

> <MOLECULAR_WEIGHT>
207.2258

> <EXACT_MASS>
207.089543287

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6699645138739578e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
21.699279516941438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-(2-oxopropyl)carbamate

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.344760822

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.472186161829388

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.777380371748404

> <JCHEM_PKA_STRONGEST_BASIC>
-7.581231086167722

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
55.23450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$