587
  -OEChem-12011922563D

 23 22  0     0  0  0  0  0  0999 V2000
    2.4197    0.5169   -0.0714 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859    1.9333    0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -0.4408    0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    1.9763    0.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    0.5838   -1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    0.4157   -1.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -1.0411    0.4153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    0.2287    0.2887 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -1.9830   -0.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    0.0904    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -0.8880    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805   -2.2673    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    0.8750   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451    0.7757    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -0.2653    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -3.1103    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -2.4877   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -2.1904    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -2.8462   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -1.9591   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -0.4450    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    2.3597    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245    2.4272   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  3  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13191

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CC(O)=O)C(=N)NP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)

> <INCHI_KEY>
DRBBFCLWYRJSJZ-UHFFFAOYSA-N

> <FORMULA>
C4H10N3O5P

> <MOLECULAR_WEIGHT>
211.1131

> <EXACT_MASS>
211.035806957

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.816666956409527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(N-methyl-N'-phosphonocarbamimidamido)acetic acid

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-2.250537210811644

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.196526834051946

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0991444291105295

> <JCHEM_PKA_STRONGEST_BASIC>
13.572339780195906

> <JCHEM_POLAR_SURFACE_AREA>
133.95000000000002

> <JCHEM_REFRACTIVITY>
53.17790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$