24768537
  -OEChem-10051720533D

 26 26  0     1  0  0  0  0  0999 V2000
    0.9428   -1.5664    1.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -2.3071   -0.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -0.0553    0.4570 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2327    1.9950    0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382    0.8551    0.1376 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9607    0.0773   -0.2703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2115    0.2159   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    0.5698   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    0.2424   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.3835    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -0.9485   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    1.4574   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013   -0.9243    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    1.4815    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    0.2906    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    0.6752    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950   -0.5886   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    1.1455   -1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   -0.1656   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    1.5080   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -1.9018   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890    2.3917   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397   -1.8513    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994    2.4274    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289    0.3095    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -2.5108    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DB06924

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$