449245
  -OEChem-10051721203D

 50 50  0     1  0  0  0  0  0999 V2000
    0.2133   -1.8538    1.4100 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3301   -1.0241    0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -0.8387    2.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -3.2208    1.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -0.7507    0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    3.2218    2.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    3.7558    2.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5661   -0.2723    0.0158 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.0143    0.7885   -1.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8836   -0.5745   -1.5826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7045    0.1320   -0.8017 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0381    1.4817   -2.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993    1.5586   -1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -2.6614   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180    0.7748   -1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    2.3388   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -1.8657    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132   -2.6426   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -1.2333   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    2.3965    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    3.1955    1.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -0.7399   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -1.1790    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164   -0.0119   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -0.8901    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    0.2769   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -0.1621   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    2.4934   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    0.9542   -3.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    2.0426   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    0.5484   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -2.2734   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725   -3.7001   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885    1.3234   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478    0.7118   -2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -2.2800    2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -0.8222    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    3.3551   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    1.8710    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267   -3.1180    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -3.2139   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -1.0990   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485    2.8606   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    1.3855    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -0.2975    2.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -1.7350    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    0.3322   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011   -1.2452    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    0.8463   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    3.7382    3.2780 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 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 45  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  1  0  0  0  0
  6 50  1  0  0  0  0
  7 21  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 19  1  0  0  0  0
 10 42  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
M  CHG  2   8  -1  11   1
M  END
> <DATABASE_ID>
DB08412

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)

> <INCHI_KEY>
WYHHVZLGTMCKOR-UHFFFAOYSA-N

> <FORMULA>
C16H23N2O8P

> <MOLECULAR_WEIGHT>
402.3362

> <EXACT_MASS>
402.119202234

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.997038416520463

> <JCHEM_AVERAGE_POLARIZABILITY>
38.85536391194469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}hexanoic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.239441596000001

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.472809016070141

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.80960283113015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2772959697162838

> <JCHEM_POLAR_SURFACE_AREA>
156.07

> <JCHEM_REFRACTIVITY>
94.88109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$