Mrv1909 02242115472D          

 21 22  0  0  0  0            999 V2000
   -0.9691   -2.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -1.2295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3183   -0.8065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -1.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -0.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8151   -1.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900    2.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    1.6571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151    1.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 15 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01366

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@H](NC(C)C)[C@@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m1/s1

> <INCHI_KEY>
FKNXQNWAXFXVNW-WBMJQRKESA-N

> <FORMULA>
C16H22N2O3

> <MOLECULAR_WEIGHT>
290.363

> <EXACT_MASS>
290.163042576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9693277162804222

> <JCHEM_AVERAGE_POLARIZABILITY>
31.24879944206686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-5-[(1S,2R)-1-hydroxy-2-[(propan-2-yl)amino]butyl]-1,2-dihydroquinolin-2-one

> <JCHEM_LOGP>
0.8841294780789969

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.852141848382649

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.519182500786261

> <JCHEM_PKA_STRONGEST_BASIC>
9.88406214069453

> <JCHEM_POLAR_SURFACE_AREA>
81.59

> <JCHEM_REFRACTIVITY>
84.58079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01366

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Procaterol

> <SYNONYMS>
Procaterol; Procaterolo; Procaterolum

> <PRODUCTS>
Pro-air Aerosol 10mcg/aem

> <SALTS>
Procaterol hydrochloride; Procaterol hydrochloride hemihydrate

$$$$