445132
  -OEChem-11151916403D

 35 36  0     1  0  0  0  0  0999 V2000
   -4.3136   -1.1199   -0.3671 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    0.8211    1.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    2.6147   -1.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    3.3993    0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752    0.1104    0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -1.4644    0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    1.7862   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221   -2.6145   -0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392   -2.1032    0.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -1.9065   -1.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6598   -0.7214   -0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    0.2144    0.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   -0.4209   -0.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    1.6123   -0.7603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2269    2.0739   -0.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8827    1.2632    0.4892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4049    1.1268    1.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0873   -0.1814    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -1.1268    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    0.6053   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -2.1896    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.7790   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    0.7333   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    2.0795   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    2.1442    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    1.6086    1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -0.8484    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -0.6873   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    2.2748   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    3.4005    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -2.8209   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -2.7988    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -0.1340   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9096   -2.9008    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -2.6556   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 22  2  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03668

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1

> <INCHI_KEY>
AODYJUNLDJOADV-YXZULKJRSA-N

> <FORMULA>
C9H13N2O10P

> <MOLECULAR_WEIGHT>
340.1807

> <EXACT_MASS>
340.030781158

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.959130259962116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,4,6-trioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <JCHEM_LOGP>
-2.954560263

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.812013246913638

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.225387114545578

> <JCHEM_PKA_STRONGEST_BASIC>
-3.66461970676862

> <JCHEM_POLAR_SURFACE_AREA>
182.93

> <JCHEM_REFRACTIVITY>
63.444

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$