BEY
  Mrv0541 02241213262D          

 27 28  0  0  0  0            999 V2000
    0.2120   -0.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    0.1683    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3281    0.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -0.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4613    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408    0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118    1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322    2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086    1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -0.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -0.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1892   -0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -1.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -1.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278   -0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515   -0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956   -1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273    0.4717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -0.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 13  1  1  0  0  0
  4 26  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  6  0  0  0
 15 27  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07448

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(C[P@](O)(=O)[C@]([H])(N)CCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/t17-,18+/m1/s1

> <INCHI_KEY>
QELOIXSGJMIHBZ-MSOLQXFVSA-N

> <FORMULA>
C19H24NO4P

> <MOLECULAR_WEIGHT>
361.3719

> <EXACT_MASS>
361.144294773

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.996583469361607

> <JCHEM_AVERAGE_POLARIZABILITY>
37.12030116001345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-{[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl}-2-benzylpropanoic acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
1.759899804673691

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.667566684846758

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.05713155668078542

> <JCHEM_PKA_STRONGEST_BASIC>
9.915437562717246

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
97.68120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07448

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-3-[(R)-[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid

$$$$