121288738
  -OEChem-12152013143D

 35 35  0     1  0  0  0  0  0999 V2000
    4.1138   -0.6053   -0.3501 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -1.9149   -1.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -2.3189    0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    0.2365    0.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    2.3205   -0.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    0.2230   -1.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456   -0.2770    0.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912   -2.0696   -0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5722    0.1825   -0.1145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248    1.5833   -0.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -0.0127   -0.3041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3752    0.7281    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684    0.5990    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    0.5621   -1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638   -1.5210   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009    1.5258    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463   -0.4463    1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    1.4075    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -0.5648    1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    0.3622    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961    1.8040    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235    0.3572    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762    1.6535   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344    0.1338   -2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    0.3328   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410   -0.1967    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854    2.3425   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -1.1746    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -1.3813    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7164    1.7546    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571    1.9070   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -2.8833   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.9687   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -0.1369   -2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698   -0.7551   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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 15  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16171

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O7P/c1-10(12-11,9(14)15)5-6-2-3-8(7(13)4-6)19-20(16,17)18/h2-4,12-13H,5,11H2,1H3,(H,14,15)(H2,16,17,18)/t10-/m0/s1

> <INCHI_KEY>
PQUZXFMHVSMUNG-JTQLQIEISA-N

> <FORMULA>
C10H15N2O7P

> <MOLECULAR_WEIGHT>
306.211

> <EXACT_MASS>
306.061687829

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6778900698693815

> <JCHEM_AVERAGE_POLARIZABILITY>
26.76565681603418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-0.8990222512558337

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.477459033828668

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7162031714192278

> <JCHEM_PKA_STRONGEST_BASIC>
5.638107884528938

> <JCHEM_POLAR_SURFACE_AREA>
162.33999999999997

> <JCHEM_REFRACTIVITY>
79.6412

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$