102515267
  -OEChem-10051720293D

 28 29  0     1  0  0  0  0  0999 V2000
    1.9726    0.0016   -2.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -1.0766    0.2927 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4484   -0.3717    2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -1.9898   -0.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    1.8676   -0.2213 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1854    0.5873   -0.9583 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0051   -0.2360   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    0.9021    0.2499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2776    0.2405   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -0.8798   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -1.6109   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    1.5215   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -0.3051    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -0.7828    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689    1.6338    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    0.4981    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318    1.5403   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    1.4729    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -2.3574   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -2.9458   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    1.4451   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    2.1681    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    2.7146   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    2.4176   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296   -1.6664    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -0.7854   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    2.6193    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    0.6085    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB04159

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(C(O)=O)[C@@]([H])(O)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/t9-,10-/m0/s1

> <INCHI_KEY>
ITFHGBKXKUVKBW-UWVGGRQHSA-N

> <FORMULA>
C11H12N2O3

> <MOLECULAR_WEIGHT>
220.2246

> <EXACT_MASS>
220.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014450836542962132

> <JCHEM_AVERAGE_POLARIZABILITY>
21.587112112097664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-2.0038115622383503

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.989102978389742

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.299924436678859

> <JCHEM_PKA_STRONGEST_BASIC>
8.833191872669339

> <JCHEM_POLAR_SURFACE_AREA>
99.34000000000002

> <JCHEM_REFRACTIVITY>
57.4103

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$