4122435
  -OEChem-04081912023D

 28 29  0     0  0  0  0  0  0999 V2000
   -2.9375   -1.2682   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    1.4747    0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629    1.4422    0.2342 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -0.6095   -0.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -2.6428   -0.4263 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.4184    0.2326 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -0.6092   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    0.7769    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569   -1.2943   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -0.5989   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365    0.7736    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    1.4477    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -1.2445   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911    0.7130    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013   -1.7899    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    2.0108   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -2.3668   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    2.5226    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656   -2.9278   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640   -3.1966    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259   -2.5223    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -2.2889    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -0.9827    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580    2.7245   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    2.5353   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    1.2095   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    0.9176    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921    2.4160    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  2  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00691

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C=C2C(N)=NC(N)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(12)14-9(5)11/h3-4H,1-2H3,(H4,11,12,13,14)

> <INCHI_KEY>
ZCIPYVXKMWNKLZ-UHFFFAOYSA-N

> <FORMULA>
C10H12N4O2

> <MOLECULAR_WEIGHT>
220.2279

> <EXACT_MASS>
220.096025648

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.336047716536342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxyquinazoline-2,4-diamine

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.7251116509999999

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68339176735579

> <JCHEM_PKA_STRONGEST_BASIC>
7.652186001422674

> <JCHEM_POLAR_SURFACE_AREA>
96.28

> <JCHEM_REFRACTIVITY>
61.38720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-O-desmethyl terazosin

> <JCHEM_VEBER_RULE>
0

$$$$