448010
  -OEChem-12201913233D

 21 22  0     0  0  0  0  0  0999 V2000
   -0.7446   -2.6057    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    1.3480    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464   -0.8750    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -0.5068   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    0.9954   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    0.9123    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -0.4640    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -0.9415   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    1.8110    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -0.0350   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    1.3374    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655   -1.3985    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117    0.4224    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -2.0093   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    2.8830    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792    2.3433    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    2.0503    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667    0.1491   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814   -1.5011   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    2.0023   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979    0.4256   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03505

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC2=C(O)N=C(N)N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,9H2,(H3,10,11,12,13)

> <INCHI_KEY>
YCRCNZBZUQLULA-UHFFFAOYSA-N

> <FORMULA>
C8H8N4O

> <MOLECULAR_WEIGHT>
176.1753

> <EXACT_MASS>
176.069810898

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00019093406615608576

> <JCHEM_AVERAGE_POLARIZABILITY>
17.25852893219417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diaminoquinazolin-4-ol

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
0.7368888606666665

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.050828818409553

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.353422999081436

> <JCHEM_PKA_STRONGEST_BASIC>
2.860388942949373

> <JCHEM_POLAR_SURFACE_AREA>
98.05

> <JCHEM_REFRACTIVITY>
50.441700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$