616267
  -OEChem-04081912003D

 40 42  0     0  0  0  0  0  0999 V2000
    3.8575    1.9987    0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158   -0.6486   -0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    0.1189   -0.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7164    0.8543    0.3267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    0.7464    0.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713   -1.5537   -0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -3.2319   -0.4821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470   -0.8624    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    1.5275    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570   -0.5260    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761    1.7788   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -0.2490   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    0.4002    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631   -0.9338   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -1.8656   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    1.3617    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238   -1.2840   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    1.0214    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -0.3028   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    2.6421   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -0.9922    1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120   -0.8684    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -1.8790    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    2.1875   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    1.7956    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4350   -0.6896   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731   -1.2026    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620    2.8064   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372    1.6851   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6574    1.0455   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    2.4038    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -2.3090   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -3.8570   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -3.6104    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727    1.9182   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575    3.3896   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    3.1481   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016   -0.1486    1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -1.2370    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -1.8670    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02358

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18)

> <INCHI_KEY>
APKHJGDGWQDBGM-UHFFFAOYSA-N

> <FORMULA>
C14H19N5O2

> <MOLECULAR_WEIGHT>
289.333

> <EXACT_MASS>
289.153874877

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.23862501685031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.1261531053333331

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.716930644527917

> <JCHEM_POLAR_SURFACE_AREA>
85.53

> <JCHEM_REFRACTIVITY>
81.8708

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-O-desmethyl terazosin

> <JCHEM_VEBER_RULE>
0

$$$$