5496653
  -OEChem-10051721203D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.0858    1.9967   -0.0155 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6407    0.5822   -0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    3.0924   -0.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    2.2685    1.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186   -0.9742    1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946    0.7911   -0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506   -1.0588    0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6627   -0.5286    0.8629 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.1740   -2.3763   -0.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582   -0.1838   -0.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506   -1.2526    0.2381 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4773    0.8979    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    1.9627   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    0.8929   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -0.1952    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703   -1.1117    0.1910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9189    0.1322   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679   -2.3651   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513   -0.4777    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395    0.9195    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -1.1140   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421    0.4606    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -1.5730   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242   -0.7857    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    1.0630    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -0.0862   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    1.7981   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    2.9530   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234    0.7331   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    1.8608   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -1.3789    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    0.4942   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044   -2.1267   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123   -3.0877   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875   -2.8531   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    3.4149   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940    1.8996    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -1.7311   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8337    1.1017    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656   -2.5487   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4022    1.1622   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 36  1  0  0  0  0
  5 15  2  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  CHG  2   8  -1  11   1
M  END
> <DATABASE_ID>
DB08411

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(NC(=O)CCC[P@](O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m0/s1

> <INCHI_KEY>
KBXXIYHMPQZHCH-VIFPVBQESA-N

> <FORMULA>
C13H17N2O8P

> <MOLECULAR_WEIGHT>
360.2564

> <EXACT_MASS>
360.072252042

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9994830026563282

> <JCHEM_AVERAGE_POLARIZABILITY>
32.1178573336125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}propanoic acid

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.45837908433333385

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.715353103228107

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8033019084421569

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7620717334515175

> <JCHEM_POLAR_SURFACE_AREA>
156.07

> <JCHEM_REFRACTIVITY>
80.7186

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$