1162
  Mrv1902 04081915592D          

 21 23  0  0  1  0            999 V2000
   10.1531    0.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1531   -1.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    1.1590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126    0.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414    0.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270   -0.9032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -2.1404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126    1.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557   -0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6930    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6930   -1.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4406   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4406   -0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1500    1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8692   -0.9259    0.0000 C   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
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  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
  8 10  1  0  0  0  0
  9 11  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
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02358

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02358

> <NAME>
Free Piperazine Derivative

> <UNII>
1X8JI3451K

$$$$