ZAP
  Mrv0541 02241214182D          

 26 27  0  0  0  0            999 V2000
    2.6732    2.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    2.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    2.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.1127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2143   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    3.4596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    2.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -0.1127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -1.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -0.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -1.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -0.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -1.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -0.8272    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    0.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8 19  1  1  0  0  0
  8 25  1  0  0  0  0
  8 26  1  6  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08763

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](NC(=O)OCC1=CC=CC=C1)(C1=CC=C(C=C1)C(N)=N)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N3O5P/c17-14(18)12-6-8-13(9-7-12)15(25(21,22)23)19-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,17,18)(H,19,20)(H2,21,22,23)/t15-/m1/s1

> <INCHI_KEY>
FSNDLCSOLUMYRH-OAHLLOKOSA-N

> <FORMULA>
C16H18N3O5P

> <MOLECULAR_WEIGHT>
363.305

> <EXACT_MASS>
363.098407213

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.18137499532510362

> <JCHEM_AVERAGE_POLARIZABILITY>
35.30326478952196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(R)-{[(benzyloxy)carbonyl]amino}(4-carbamimidoylphenyl)methyl]phosphonic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.897462323907159

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.955561154025832

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4082916598177055

> <JCHEM_PKA_STRONGEST_BASIC>
11.480366018689903

> <JCHEM_POLAR_SURFACE_AREA>
145.73000000000002

> <JCHEM_REFRACTIVITY>
102.2953

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08763

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PHOSPHONATE

$$$$