Mrv1572003301603352D          

 33 33  0  0  0  0            999 V2000
    3.9995    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    3.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0030    0.6187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  1  0  0  0  0
 21 17  2  0  0  0  0
 22 14  1  0  0  0  0
 22 18  2  0  0  0  0
 23 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24  6  1  0  0  0  0
 24  7  1  0  0  0  0
 24 18  1  0  0  0  0
 25  8  1  0  0  0  0
 25  9  1  0  0  0  0
 25 19  1  0  0  0  0
 26 19  2  0  0  0  0
 27 20  1  0  0  0  0
 28  3  1  0  0  0  0
 28 13  1  0  0  0  0
 29  4  1  0  0  0  0
 29 15  1  0  0  0  0
 30  5  1  0  0  0  0
 30 16  1  0  0  0  0
 31 11  1  0  0  0  0
 31 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001792

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.COC1=C(OC)C(OC)=C2N=C(NC(=N)C2=C1)N1CCN(CC1)C(=O)OCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N5O6.ClH.H2O/c1-20(2,27)11-31-19(26)25-8-6-24(7-9-25)18-22-14-12(17(21)23-18)10-13(28-3)15(29-4)16(14)30-5;;/h10,27H,6-9,11H2,1-5H3,(H2,21,22,23);1H;1H2

> <INCHI_KEY>
WXMXALSEIGHTOR-UHFFFAOYSA-N

> <FORMULA>
C20H32ClN5O7

> <MOLECULAR_WEIGHT>
489.95

> <EXACT_MASS>
489.1990261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.23985205777581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-methylpropyl 4-(4-imino-6,7,8-trimethoxy-3,4-dihydroquinazolin-2-yl)piperazine-1-carboxylate hydrate hydrochloride

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.3877495489999997

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.589210596741697

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.56164267950139

> <JCHEM_PKA_STRONGEST_BASIC>
5.063429908310519

> <JCHEM_POLAR_SURFACE_AREA>
128.94000000000003

> <JCHEM_REFRACTIVITY>
125.4138

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-methylpropyl 4-(4-imino-6,7,8-trimethoxy-3H-quinazolin-2-yl)piperazine-1-carboxylate hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001792

> <NAME>
Trimazosin hydrochloride

> <DRUG_DRUGBANK_ID>
DB09206

> <DRUG_NAME>
Trimazosin

> <CAS_NUMBER>
53746-46-6

> <UNII>
827T79ILE7

$$$$