Mrv1718009061800232D          

 20 21  0  0  1  0            999 V2000
    4.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    1.8953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8128    1.7139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1736    0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    0.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384    1.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557    1.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    0.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626   -0.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    0.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -1.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319    2.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362    2.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    3.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 14  7  1  0  0  0  0
 12 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 13 15  2  0  0  0  0
  2 16  1  1  0  0  0
  7  8  2  0  0  0  0
  3 17  1  6  0  0  0
  2  8  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  1  0  0  0  0
 18 20  1  0  0  0  0
  9 10  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001665

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)N[C@@H]1CCN2C(=O)NC3=CC=CC([C@H]1O)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O2.ClH/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19;/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19);1H/t11-,13-;/m1./s1

> <INCHI_KEY>
GIEFXLLRTJNFGT-LOCPCMAASA-N

> <FORMULA>
C14H20ClN3O2

> <MOLECULAR_WEIGHT>
297.78

> <EXACT_MASS>
297.1244046

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.157225918867756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R,10R)-9-hydroxy-10-[(propan-2-yl)amino]-1,3-diazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-trien-2-one hydrochloride

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.8400074796666669

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.822031462370763

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.800967372253265

> <JCHEM_PKA_STRONGEST_BASIC>
9.136648283468324

> <JCHEM_POLAR_SURFACE_AREA>
64.60000000000001

> <JCHEM_REFRACTIVITY>
74.05520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,10R)-9-hydroxy-10-(isopropylamino)-1,3-diazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-trien-2-one hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001665

> <NAME>
Zilpaterol hydrochloride

> <DRUG_DRUGBANK_ID>
DB11479

> <DRUG_NAME>
Zilpaterol

> <CAS_NUMBER>
119520-06-8

> <UNII>
EX8IEP25JU

$$$$