92829
  -OEChem-12102012223D

 31 31  0     1  0  0  0  0  0999 V2000
   -3.6755    0.9999   -0.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    2.7452    0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -1.6453    1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677   -0.6925    0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857   -0.4012   -0.4222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807   -3.9109    0.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.9108    0.1815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2876    1.7451   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    1.0931   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489    1.6473    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    1.3592    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    0.2398   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -1.5784    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    0.7563    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -0.3633   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -0.1050    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -2.8003   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    0.7878    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    1.9307   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    2.7419    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -0.4496   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    2.0266    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    0.0334   -2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    0.9653    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -1.0330   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -3.0367   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695   -2.6139   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083    1.5126   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -3.6698    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -4.0851    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -0.4020    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  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 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15991

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1

> <INCHI_KEY>
XBGGUPMXALFZOT-VIFPVBQESA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.243

> <EXACT_MASS>
238.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9998166165110351

> <JCHEM_AVERAGE_POLARIZABILITY>
23.06392592668195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.5963756908663376

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.52296128261458

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.396723031103098

> <JCHEM_PKA_STRONGEST_BASIC>
8.121183176199644

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
59.900700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycyl tyrosine

> <JCHEM_VEBER_RULE>
0

$$$$