Marvin  12100811222D          

 39 41  0  0  0  0            999 V2000
    2.2186   -2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -2.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186   -1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -0.8753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897   -2.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -2.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -2.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -0.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -3.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -0.8753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   -1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537   -0.0502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537   -0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972   -1.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117   -0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6406   -0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6406   -0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261   -1.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    1.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -3.3503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639   -2.6731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639   -3.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -2.6731    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7889   -2.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -2.7081    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 16 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 25 22  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 21 32  2  0  0  0  0
 10 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
M  CHG  2  37  -1  39   1
M  END
> <ID>
CHEBI:4709

> <NAME>
doxazosin mesylate

> <STAR>
3

> <SYNONYM>
1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazine monomethanesulfonate

> <IUPAC_NAME>
2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine methanesulfonate

> <FORMULA>
C23H25N5O5.CH4SO3

> <MASS>
547.58196

> <MONOISOTOPIC_MASS>
547.17368

> <CHARGE>
0

> <SMILES>
[H+].CS([O-])(=O)=O.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1

> <INCHI>
InChI=1S/C23H25N5O5.CH4O3S/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4)

> <INCHIKEY>
VJECBOKJABCYMF-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
77883-43-3

> <CHEMIDPLUS>
77883-43-3

> <DRUGBANK_ACCESSION>
DBSALT001948

> <KEGG_DRUG_ACCESSION>
D00608

> <PUBMED_CITATION>
24134630

$$$$