Mrv0541 05161317562D          

 15 15  0  0  0  0            999 V2000
    1.3184   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01097

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=N)OCC(C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO4/c11-10(14)15-6-8(9(12)13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,14)(H,12,13)

> <INCHI_KEY>
AYRIVCKWIAUVOO-UHFFFAOYSA-N

> <FORMULA>
C10H11NO4

> <MOLECULAR_WEIGHT>
209.1986

> <EXACT_MASS>
209.068807845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9979727882335576

> <JCHEM_AVERAGE_POLARIZABILITY>
20.3095742245032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanoic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.8779677552351153

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.024324177013671

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.0351744900915545

> <JCHEM_PKA_STRONGEST_BASIC>
11.70340911076031

> <JCHEM_POLAR_SURFACE_AREA>
90.61000000000001

> <JCHEM_REFRACTIVITY>
62.74850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01097

> <NAME>
3-Carbamoyl-2-phenylpropionic acid

> <UNII>
D2V2FDH9KE

$$$$