Mrv0541 02231216092D          

 19 18  0  0  0  0            999 V2000
    9.2368   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    5.9664   -3.5724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7914   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3625   -3.5724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  3   7  -1  11  -1  12  -1
M  END
> <DATABASE_ID>
DB02369

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCO[P@]([O-])(=O)OP([O-])([O-])=O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3

> <INCHI_KEY>
UWHNDWYDKGVRGE-UHFFFAOYSA-K

> <FORMULA>
C9H18NO7P2

> <MOLECULAR_WEIGHT>
314.1892

> <EXACT_MASS>
314.055849959

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4333476099905194

> <JCHEM_AVERAGE_POLARIZABILITY>
28.14899002448023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({2-[methyl(4-methylpent-3-en-1-yl)amino]ethyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
-1.0842863746324958

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.187994222501447

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7561045453224362

> <JCHEM_PKA_STRONGEST_BASIC>
9.598223836460877

> <JCHEM_POLAR_SURFACE_AREA>
125.02000000000001

> <JCHEM_REFRACTIVITY>
68.53430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02369

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00160

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Aza-2,3-Dihydrogeranyl Diphosphate

$$$$