148
  Mrv0541 02231214282D          

  9  8  0  0  0  0            999 V2000
    5.6655   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 C   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  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00148

> <DATABASE_NAME>
drugbank

> <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>
InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.170880209533152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
131.069476547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-methylcarbamimidamido)acetic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-2.8642238844128185

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MASS>
131.1332

> <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

> <DRUGBANK_ID>
DB00148

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Creatine

> <SYNONYMS>
(alpha-Methylguanido)acetic acid; (N-methylcarbamimidamido)acetic acid; (α-methylguanido)acetic acid; alpha-Methylguanidino acetic acid; Creatin; Kreatin; Methylglycocyamine; N-(aminoiminomethyl)-N-methylglycine; N-Amidinosarcosine; N-Methyl-N-guanylglycine

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