44176354
  -OEChem-10051721033D

 34 34  0     1  0  0  0  0  0999 V2000
   -2.5346    0.6621   -1.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    2.1628    0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -2.9244   -0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -1.4553    1.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690   -0.6780   -0.2803 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6942    0.7859    1.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -0.0010    0.5650 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0815   -0.6069   -0.8990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4688    0.7409   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    0.8470   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   -0.4708   -1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -0.1565    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    0.0140   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -1.6720    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487    1.3795   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -0.9046    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    1.8266    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -0.4576    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    0.9081    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -0.9746   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386    1.5312   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    0.9906    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -1.4415   -1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    0.2015   -2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -1.1924    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -0.0097    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    0.5793   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    2.7888   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    2.1068   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -1.9715   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    2.8898    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -1.1727    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -3.6069    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    1.2561    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <DATABASE_ID>
DB07484

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$