Mrv1718009061800232D          

 19 21  0  0  0  0            999 V2000
   -0.1981    1.0476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5985    0.8661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9593    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995   -0.8076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -1.5127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -2.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    1.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219    1.5744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 13  6  1  0  0  0  0
 11 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13 11  1  0  0  0  0
 12 14  2  0  0  0  0
  1 15  1  1  0  0  0
  6  7  2  0  0  0  0
  2 16  1  6  0  0  0
  1  7  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
  1  2  1  0  0  0  0
 17 19  1  0  0  0  0
  8  9  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11479

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O2/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)/t11-,13-/m1/s1

> <INCHI_KEY>
ZSTCZWJCLIRCOJ-DGCLKSJQSA-N

> <FORMULA>
C14H19N3O2

> <MOLECULAR_WEIGHT>
261.325

> <EXACT_MASS>
261.147726864

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.86879938405986

> <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

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11479

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Zilpaterol

> <SYNONYMS>
Zilpaterol

> <SALTS>
Zilpaterol hydrochloride

$$$$