959
  Mrv0541 02241213202D          

 15 15  0  0  0  0            999 V2000
   -3.4802    0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    0.1281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    1.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    0.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211   -0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07293

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07293

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
benzyl (2-oxopropyl)carbamate

$$$$