23N
  Mrv0541 02241213052D          

 16 16  0  0  0  0            999 V2000
   -1.5320    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114    0.2234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6114   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -1.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -1.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    0.2234    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7548    0.6359    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0404   -0.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -0.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  1  0  0  0
 13 14  1  0  0  0  0
 15 13  2  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_ID>
DB06924

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(C[N+]([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1

> <INCHI_KEY>
GCXOTBPCUQHSAO-SECBINFHSA-N

> <FORMULA>
C10H11NO4

> <MOLECULAR_WEIGHT>
209.1986

> <EXACT_MASS>
209.068807845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0030894922706008

> <JCHEM_AVERAGE_POLARIZABILITY>
19.774404710642777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-benzyl-3-nitropropanoic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.8651896036666669

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.348708040282308

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.137939397884661

> <JCHEM_POLAR_SURFACE_AREA>
80.44

> <JCHEM_REFRACTIVITY>
51.63790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06924

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-benzyl-3-nitropropanoic acid

$$$$