1162
  Mrv1902 04081915562D          

 28 31  0  0  1  0            999 V2000
    2.8695    0.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1550    0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1550   -1.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    1.1592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -2.1408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6946    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6946   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712   -0.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
  4 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02356

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]OC1=C(OC)C=C2N=C(N=C(N)C2=C1)N1CCN(CC1)C(=O)C1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O4/c1-26-15-10-12-11(9-13(15)24)16(19)21-18(20-12)23-6-4-22(5-7-23)17(25)14-3-2-8-27-14/h9-10,14,24H,2-8H2,1H3,(H2,19,20,21)

> <INCHI_KEY>
ILQALIJJROIUDL-UHFFFAOYSA-N

> <FORMULA>
C18H23N5O4

> <MOLECULAR_WEIGHT>
373.413

> <EXACT_MASS>
373.175004241

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.35135345374803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-7-methoxy-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinazolin-6-ol

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.0338335363333344

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.92919710942286

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.280900056455973

> <JCHEM_PKA_STRONGEST_BASIC>
7.045254270465603

> <JCHEM_POLAR_SURFACE_AREA>
114.04

> <JCHEM_REFRACTIVITY>
100.69410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-O-desmethyl terazosin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02356

> <NAME>
6-O-demethyl terazosin

> <UNII>
3O886C86WZ

$$$$