488
  Mrv0541 02231214432D          

 15 15  0  0  0  0            999 V2000
    3.7934    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00488

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3

> <INCHI_KEY>
UUVWYPNAQBNQJQ-UHFFFAOYSA-N

> <FORMULA>
C9H18N6

> <MOLECULAR_WEIGHT>
210.2794

> <EXACT_MASS>
210.159294606

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9825440719804506

> <JCHEM_AVERAGE_POLARIZABILITY>
23.69518862356499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2,N2,N4,N4,N6,N6-hexamethyl-1,3,5-triazine-2,4,6-triamine

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.2162216589999995

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.750111917945034

> <JCHEM_POLAR_SURFACE_AREA>
48.39

> <JCHEM_REFRACTIVITY>
65.6454

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00488

> <SECONDARY_ACCESSION_NUMBERS>
APRD00652

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Altretamine

> <SYNONYMS>
2,4,6-tris(dimethylamino)-1,3,5-triazine; 2,4,6-tris(dimethylamino)-s-triazine; Altretamin; Altretamina; Altrétamine; Altretamine; Altretaminum; Hexamethylmelamine; HMM

> <PRODUCTS>
Hexalen

> <INTERNATIONAL_BRANDS>
Hexastat

$$$$