7020127
  -OEChem-02102012263D

 35 36  0     1  0  0  0  0  0999 V2000
    4.1631    1.1662    1.5679 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0088    2.4322    0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991   -2.3730    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003    0.3181   -0.9212 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5452   -0.9949   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    0.4123   -0.6668 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0438   -1.0755   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -0.8363    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -1.3861   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -1.2215    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.9100    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -1.4596   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    1.4398    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561   -1.2986    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445   -0.1145    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    1.0899   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.2770    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981    2.1954   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309    0.8285    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    2.0647   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -1.3393    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -1.7156   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    0.7297   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8869    1.2299   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -0.3460   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    0.0095   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -0.6046    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -1.5706   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -0.7253    2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -1.7029   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007    1.2304   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543   -1.2283    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    3.1581   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3063    0.7273    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    2.9254   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <DATABASE_ID>
DB08371

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/t14-/m0/s1

> <INCHI_KEY>
TVIDEEHSOPHZBR-AWEZNQCLSA-N

> <FORMULA>
C16H15NO3

> <MOLECULAR_WEIGHT>
269.2952

> <EXACT_MASS>
269.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004179769191198446

> <JCHEM_AVERAGE_POLARIZABILITY>
28.854802197936692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.27434704609028726

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5924176089955404

> <JCHEM_PKA_STRONGEST_BASIC>
9.376621310820484

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
75.69180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

$$$$