445694
  -OEChem-02282013163D

 24 24  0     1  0  0  0  0  0999 V2000
   -2.7491    1.1346   -0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -1.6569    0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644    1.3764    1.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915   -0.9675   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -0.7448    0.2724 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7691   -0.4454   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212    0.6679    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    0.8622   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -1.2835    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    1.3447   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066   -0.8009    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    0.5132    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909   -2.0420   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927   -0.5170   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -0.9431    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    1.5177   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -2.3075    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100   -1.5001   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5052   -1.4711    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    2.3678   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -1.4481    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    0.8889    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    0.9838    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    2.3325    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04029

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1

> <INCHI_KEY>
OBSIQMZKFXFYLV-QMMMGPOBSA-N

> <FORMULA>
C9H12N2O

> <MOLECULAR_WEIGHT>
164.2044

> <EXACT_MASS>
164.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9122139244996144

> <JCHEM_AVERAGE_POLARIZABILITY>
17.55950097194472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-phenylpropanamide

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.27067243933333324

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.337788111465454

> <JCHEM_PKA_STRONGEST_BASIC>
8.016671022162884

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
46.93850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
0

$$$$