BPX
  Mrv0541 02241213272D          

 20 20  0  0  0  0            999 V2000
   -2.3003   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    1.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569   -0.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1569    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    1.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    1.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    0.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -0.1832    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4155    0.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -1.0082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6625    0.1087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  8 20  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
> <DATABASE_ID>
DB07484

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)/t10-/m1/s1

> <INCHI_KEY>
CGGNZMVODZPHHK-SNVBAGLBSA-N

> <FORMULA>
C12H15NO6

> <MOLECULAR_WEIGHT>
269.2506

> <EXACT_MASS>
269.089937217

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0027239518304958

> <JCHEM_AVERAGE_POLARIZABILITY>
25.077598336406368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-benzyl-4,4-dihydroxy-5-nitropentanoic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
1.1051303590000003

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.42090485732648

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.10270212733287

> <JCHEM_PKA_STRONGEST_BASIC>
-4.513581227841771

> <JCHEM_POLAR_SURFACE_AREA>
120.9

> <JCHEM_REFRACTIVITY>
63.93310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07484

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid

$$$$