2123
  -OEChem-10051719163D

 33 33  0     0  0  0  0  0  0999 V2000
    2.7041   -0.0100    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -2.3397   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    2.3495    0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -1.2023    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    1.1972    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    0.0051    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -0.0048    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -1.1197   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    1.1244    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -1.2625    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583    1.2371   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -3.6017   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -2.3438    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    3.6063    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    2.3647   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -1.0991    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170   -1.8461   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.8594    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.8184   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    1.0656   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    1.8397    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366   -4.4583   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314   -3.6972    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -3.6852   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -1.8291   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -1.8486    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -3.3600    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    3.6957   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    3.6866    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034    4.4681    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806    1.8713   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979    3.3840   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.8541    0.8693 H   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
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00488

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$