Mrv0541 02231216392D          

  8  8  0  0  0  0            999 V2000
   -0.3938    1.4191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.5021    1.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.7871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3398    2.0511    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  0  0  0  0
  3  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  5  8  2  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_ID>
DB03053

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1(CC1)[P@](O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-1

> <INCHI_KEY>
WKCJTSHOKDLADL-UHFFFAOYSA-M

> <FORMULA>
C3H7NO3P

> <MOLECULAR_WEIGHT>
136.0663

> <EXACT_MASS>
136.016354607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7212471165951405

> <JCHEM_AVERAGE_POLARIZABILITY>
10.871794780010163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrogen (1-aminocyclopropyl)phosphonate

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-2.313107416332325

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.8881972309939545

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.2947081630951887

> <JCHEM_PKA_STRONGEST_BASIC>
10.055508989251532

> <JCHEM_POLAR_SURFACE_AREA>
86.38

> <JCHEM_REFRACTIVITY>
26.984500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03053

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02186

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Aminocyclopropylphosphonate

$$$$