Mrv1909 02282018162D          

 12 12  0  0  0  0            999 V2000
    1.6500   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.3561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625   -1.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04029

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04029

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02329

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenylalanylamide

> <SYNONYMS>
(S)-2-amino-3-phenylpropanamide; L-phenylalanine amide; Phenylalaninamide; Phenylalanine amide

$$$$