446054
  -OEChem-02112018163D

 27 27  0     1  0  0  0  0  0999 V2000
   -3.5254    0.3883   -0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    2.2163    0.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -2.0009    1.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -0.8224   -0.3934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -3.1127   -0.4239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    1.4080   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    0.5017    0.1743 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1888    0.8699   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    1.1263   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122    1.2251    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    0.0303   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045    0.7278    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163   -0.4670   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566   -0.1182    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -1.9725    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    0.4195    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    1.5500   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711    2.4150   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -0.9251   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    1.8813    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -0.2457   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    0.9988    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464   -1.1255   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -0.5055    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    0.8310   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -3.0690   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -4.0305   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  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
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04058

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m0/s1

> <INCHI_KEY>
IPWQOZCSQLTKOI-QMMMGPOBSA-N

> <FORMULA>
C10H12N2O3

> <MOLECULAR_WEIGHT>
208.2139

> <EXACT_MASS>
208.08479226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990985880441965

> <JCHEM_AVERAGE_POLARIZABILITY>
20.453984505247774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(carbamoylamino)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.5629161223333331

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.178640326211042

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.955318172999714

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5810808738769437

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
53.23680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$