292661
  -OEChem-10051719573D

 22 23  0     0  0  0  0  0  0999 V2000
    1.3703    1.3755    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -2.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -0.4921   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761    0.9415   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -0.4610    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    0.9155    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968   -0.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -1.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    1.7970    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    1.3379   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520    0.4510   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185   -1.9953    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    2.8706    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    2.0605   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -3.0650   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -3.0650    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754   -1.4855    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523    0.1673    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    0.2890   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363    1.9394   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  2  0  0  0  0
  2  9  2  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02532

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C2N=C(N)N=C(N)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,9H2,(H4,10,11,12,13)

> <INCHI_KEY>
LJBWEZVYRBKOCI-UHFFFAOYSA-N

> <FORMULA>
C8H9N5

> <MOLECULAR_WEIGHT>
175.1906

> <EXACT_MASS>
175.085795313

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8432790891716769

> <JCHEM_AVERAGE_POLARIZABILITY>
17.76524548074407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
quinazoline-2,4,6-triamine

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.2115282283333333

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.646951390917348

> <JCHEM_PKA_STRONGEST_BASIC>
7.432227647344477

> <JCHEM_POLAR_SURFACE_AREA>
103.83999999999999

> <JCHEM_REFRACTIVITY>
53.1612

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$