Mrv1652303182019232D          

  9  8  0  0  0  0            999 V2000
 9987.5558 9987.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2695 9988.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.9847 9987.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.6999 9988.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.9847 9986.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.8414 9988.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.8414 9988.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9986.1269 9987.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9987.5558 9986.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4290

> <DATABASE_NAME>
t3db

> <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

> <T3DB_ID>
T3D4290

> <NAME>
Creatine

> <CAS>
57-00-1

> <SYNONYMS>
((amino(imino)methyl)(methyl)amino)acetate; ((amino(imino)methyl)(methyl)amino)acetic acid; (alpha-Methylguanido)acetate; (alpha-Methylguanido)acetic acid; (N-methylcarbamimidamido)acetic acid; (α-methylguanido)acetic acid; alpha-Methylguanidino acetic acid; Cosmocair C 100; Creatin; Creatine hydrate; Kreatin; Krebiozon; Methylglycocyamine; Methylguanidoacetate; Methylguanidoacetic acid; N-(Aminoiminomethyl)-N-Methyl-Glycine; N-(aminoiminomethyl)-N-methylglycine; N-Amidinosarcosine; N-Carbamimidoyl-N-methylglycine; N-Methyl-N-guanylglycine; N-[(e)-AMINO(imino)methyl]-N-methylglycine; Phosphagen; [[Amino(imino)methyl](methyl)amino]acetate; [[Amino(imino)methyl](methyl)amino]acetic acid

> <TYPES>
Organic Compound; Amine; Amide; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement

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