127766
  -OEChem-04012117583D

 30 30  0     1  0  0  0  0  0999 V2000
    4.0163    0.3185   -0.4297 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -0.6896   -0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -2.5895    0.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -1.1569   -1.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -0.9794   -0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546    1.1953    0.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064   -0.6581   -0.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    1.1025   -1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542    1.7349   -0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    0.8882    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0840    0.4625    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820    0.8879   -0.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7495   -0.8785    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414    1.4218    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -1.2715    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -0.3176    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    1.0289    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025   -0.4994   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    0.2405    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801    1.8930    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417    1.2808   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -1.6242    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082    2.4724    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    1.8078   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552    2.6923    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532    1.4354    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -2.6792    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456   -2.0466   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    1.9272    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -0.3022   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  2  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16683

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12NO7P/c10-6(9(12)13)3-5-1-2-8(7(11)4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H2,14,15,16)/t6-/m0/s1

> <INCHI_KEY>
YNDMEEULGSTYJT-LURJTMIESA-N

> <FORMULA>
C9H12NO7P

> <MOLECULAR_WEIGHT>
277.169

> <EXACT_MASS>
277.035138728

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9569296874066728

> <JCHEM_AVERAGE_POLARIZABILITY>
23.740620743306895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[3-hydroxy-4-(phosphonooxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.3408511900646876

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.178285276339968

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2581548591812939

> <JCHEM_PKA_STRONGEST_BASIC>
9.41357887250502

> <JCHEM_POLAR_SURFACE_AREA>
150.31

> <JCHEM_REFRACTIVITY>
59.95100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-[3-hydroxy-4-(phosphonooxy)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$