Mrv1652310211604412D          

 12 11  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13071

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCOP(O)(O)=O)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10)

> <INCHI_KEY>
FOIPWTMKYXWFGC-UHFFFAOYSA-N

> <FORMULA>
C4H12N3O4P

> <MOLECULAR_WEIGHT>
197.131

> <EXACT_MASS>
197.056542876

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.960549580743464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(N-methylcarbamimidamido)ethoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-1.90542717381689

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.499517962638104

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4759428173740066

> <JCHEM_PKA_STRONGEST_BASIC>
12.299629599895972

> <JCHEM_POLAR_SURFACE_AREA>
119.86999999999999

> <JCHEM_REFRACTIVITY>
53.0933

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aplodan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13071

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Creatinolfosfate

> <SYNONYMS>
COP; Creatinolfosfate

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