23342
  -OEChem-10051722583D

 24 23  0     0  0  0  0  0  0999 V2000
    2.4058   -0.3237   -0.1794 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -0.0684    0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182    0.5630    0.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    0.5129   -1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -1.7664   -0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    0.6152    0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -1.2273   -0.8167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -1.5782    1.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    1.2775    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    1.2737    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.4705   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -0.7490    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    0.7683    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    2.3083    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    1.7974    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    1.7814   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    2.4971   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    1.5182   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    1.0981   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006   -0.6444   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -2.2049   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085   -2.5102    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    0.5187    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    0.4455   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13071

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FOIPWTMKYXWFGC-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$