131704312
  -OEChem-02062013363D

 29 30  0     1  0  0  0  0  0999 V2000
   -2.2027    2.4474   -0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    0.9750    1.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -0.9151    1.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    2.9779    0.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039    1.3195   -0.4629 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562   -0.1809   -0.9869 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.0348   -0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -0.4028   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.7978   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    0.0330   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.3018   -0.5347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1084    1.3307   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337   -2.1826   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -0.4539    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -2.6838    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -1.8309    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827    0.0279    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -1.4879   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -0.2155   -2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    1.3860   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691    2.2587   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -2.8642   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    0.2074    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -3.7511    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -2.2417    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.3622   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498   -0.0228   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    0.7980    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    2.5906    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 17  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  2  0  0  0  0
  4 29  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08638

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC1=CN(OO)C2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O4/c12-9(11(14)15)5-7-6-13(17-16)10-4-2-1-3-8(7)10/h1-4,6,9,16H,5,12H2,(H,14,15)/t9-/m0/s1

> <INCHI_KEY>
STOHYHPMXPRWTJ-VIFPVBQESA-N

> <FORMULA>
C11H12N2O4

> <MOLECULAR_WEIGHT>
236.224

> <EXACT_MASS>
236.079706882

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9908229916550343

> <JCHEM_AVERAGE_POLARIZABILITY>
22.808247387750384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1-hydroperoxy-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-1.6072798839034625

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.338426579674055

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0315186514134753

> <JCHEM_PKA_STRONGEST_BASIC>
9.347229185079831

> <JCHEM_POLAR_SURFACE_AREA>
97.71

> <JCHEM_REFRACTIVITY>
60.72830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(1-hydroperoxyindol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$