PTC
  Mrv0541 02241214052D          

 24 25  0  0  0  0            999 V2000
   -1.6785    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    0.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    1.1691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5515    1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    2.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    0.4546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5755    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899   -1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044   -0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -1.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    0.4546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4333   -0.7829    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478   -0.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -0.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    2.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    1.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    0.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769    0.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
 16  1  1  1  0  0  0
  3  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  1  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  1  0  0  0
  8 16  1  0  0  0  0
  8 23  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08434

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C(O)=O)[C@]([H])(C(=O)NC)[C@]1([H])C1=CC=C(OP(O)(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t8-,9+,10+/m0/s1

> <INCHI_KEY>
GIIUHKRUTUSHAB-IVZWLZJFSA-N

> <FORMULA>
C12H14NO7P

> <MOLECULAR_WEIGHT>
315.2158

> <EXACT_MASS>
315.050788319

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7815523724339544

> <JCHEM_AVERAGE_POLARIZABILITY>
27.91944206825901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.3406789246666663

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.915600685674121

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.784003132680963

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9796867603982569

> <JCHEM_POLAR_SURFACE_AREA>
133.16

> <JCHEM_REFRACTIVITY>
70.49910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08434

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-CYCLOPROPANECARBOXYLIC ACID

$$$$