Mrv0541 02231216342D          

 20 19  0  0  1  0            999 V2000
   11.1888   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -2.7474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7599   -2.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7447   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02927

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](N)[C@@H](CCCCCC(O)=O)NC(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/t7-,8+/m0/s1

> <INCHI_KEY>
UJJZZEABROBUCE-JGVFFNPUSA-N

> <FORMULA>
C10H21N2O7P

> <MOLECULAR_WEIGHT>
312.2567

> <EXACT_MASS>
312.108637548

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.939018568439164

> <JCHEM_AVERAGE_POLARIZABILITY>
29.169009441211593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,8S)-8-amino-7-{[(phosphonooxy)carbonyl]amino}nonanoic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.0098431647563821

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.233425055023437

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0932730973875997

> <JCHEM_PKA_STRONGEST_BASIC>
9.420312559492633

> <JCHEM_POLAR_SURFACE_AREA>
159.17999999999998

> <JCHEM_REFRACTIVITY>
68.7576

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02927

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01262

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mixed Carbamic Phosphoric Acid Anhydride of 7,8-Diaminononanic Acid

$$$$