Mrv1652305261923512D          

  9  8  0  0  0  0            999 V2000
   -3.1875    1.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    0.1063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    1.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.1063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  2  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3522

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=N)NC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)

> <INCHI_KEY>
XZWYZXLIPXDOLR-UHFFFAOYSA-N

> <FORMULA>
C4H11N5

> <MOLECULAR_WEIGHT>
129.1636

> <EXACT_MASS>
129.101445377

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.427402057500638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-carbamimidamido-N,N-dimethylmethanimidamide

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-0.9184292649999999

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.325150598103365

> <JCHEM_POLAR_SURFACE_AREA>
88.99

> <JCHEM_REFRACTIVITY>
56.642700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metformin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3522

> <NAME>
1,1-Dimethylbiguanide

> <CAS>
657-24-9

> <SYNONYMS>
1,1-Dimethyl biguanide; Apo-Metformin; Diabefagos; Diabex; Diaformin; Dianben; Dimethylbiguanid; Dimethylbiguanide; DMBG; Fortamet; Gen-Metformin; Glucophage; Glucophage XR; Glumetza; Haurymellin; Meguan; Metformin; Metformina; Metformine; Metformine pamoate; Metforminum; Metiguanide; Mylan-Metformin; N,N-Dimethylbiguanide; N,N-Dimethylimidodicarbonimidic diamide; N1,N1-Dimethylbiguanide; Novo-Metformin; Nu-Metformin; Obimet; PMS-Metformin; Ran-Metformin; Ratio-Metformin; Riomet; Sandoz Metformin; Teva-Metformin

> <TYPES>
Organic Compound; Amine; Amide; Drug; Food Toxin; Hypoglycemic Agent; Metabolite; Synthetic Compound; Antidiabetic Agent

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