59098743
  -OEChem-10051719083D

 18 17  0     0  0  0  0  0  0999 V2000
    1.9877   -0.8887    0.8561 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2916    1.2263    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -0.5114   -0.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    0.0140    0.5375 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2612    1.7439   -0.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -0.1910   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    0.4607    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -1.9299   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694    0.0761    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -1.0260   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    0.6632   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -2.2112   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -2.1644    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -2.5642   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521    0.8269    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -0.4847    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -0.6068   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    1.9635   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <DATABASE_ID>
DB00148

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

> <INCHI_KEY>
CVSVTCORWBXHQV-UHFFFAOYSA-N

> <FORMULA>
C4H9N3O2

> <MOLECULAR_WEIGHT>
131.1332

> <EXACT_MASS>
131.069476547

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.170880209535248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(N-methylcarbamimidamido)acetic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-2.8642238844128185

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.501029063602651

> <JCHEM_PKA_STRONGEST_BASIC>
12.429771248504041

> <JCHEM_POLAR_SURFACE_AREA>
90.41

> <JCHEM_REFRACTIVITY>
42.0127

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
creatine

> <JCHEM_VEBER_RULE>
0

$$$$