Mrv1909 02052121512D          

 22 22  0  0  0  0            999 V2000
   -1.3035    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    1.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    1.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    1.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    2.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -0.7877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3035   -1.2292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6111   -0.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -2.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -1.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    0.5880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
 13 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT003145

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N2O3.ClH/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);1H/t12-,16+;/m1./s1

> <INCHI_KEY>
AEQDBKHAAWUCMT-KKJWGQAZSA-N

> <FORMULA>
C16H23ClN2O3

> <MOLECULAR_WEIGHT>
326.82

> <EXACT_MASS>
326.1397203

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.969327716280422

> <JCHEM_AVERAGE_POLARIZABILITY>
31.469410507566852

> <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 hydrochloride

> <JCHEM_LOGP>
0.8841294780789967

> <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>
8.51918250078626

> <JCHEM_PKA_STRONGEST_BASIC>
9.884062140694532

> <JCHEM_POLAR_SURFACE_AREA>
81.59

> <JCHEM_REFRACTIVITY>
84.58080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003145

> <NAME>
Procaterol hydrochloride

> <DRUG_DRUGBANK_ID>
DB01366

> <DRUG_NAME>
Procaterol

> <CAS_NUMBER>
62929-91-3

> <UNII>
4VD1BRT7T8

$$$$