Mrv1652312081619462D          

 45 44  0  0  1  0            999 V2000
    1.5650   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506    0.7268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1361    1.1393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5784    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   -0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -2.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -1.3357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650    1.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1665   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520   -0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    0.7268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7376    1.1393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0231    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086    1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942   -0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231   -0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376   -1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231   -1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231   -2.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086   -1.3357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1665    1.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8810    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5955    1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8810   -0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9526    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2232    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -4.2232    0.0000 Cl  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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
  8 16  1  0  0  0  0
  4 17  1  6  0  0  0
  3 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 30 36  1  0  0  0  0
 29 37  1  0  0  0  0
 25 38  1  6  0  0  0
 24 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001184

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.Cl.CC[C@@H](NC(C)C)[C@@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1.CC[C@@H](NC(C)C)[C@@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C16H22N2O3.2ClH.H2O/c2*1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;;;/h2*5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);2*1H;1H2/t2*12-,16+;;;/m11.../s1

> <INCHI_KEY>
RZKAQAPBCFPJTK-GOPHCVLGSA-N

> <FORMULA>
C32H48Cl2N4O7

> <MOLECULAR_WEIGHT>
671.66

> <EXACT_MASS>
670.2900053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
31.423195243732692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.8841294780789967

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.85214184838265

> <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>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(8-hydroxy-5-[(1S,2R)-1-hydroxy-2-(isopropylamino)butyl]-1H-quinolin-2-one) hydrate dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001184

> <NAME>
Procaterol hydrochloride hemihydrate

> <DRUG_DRUGBANK_ID>
DB01366

> <DRUG_NAME>
Procaterol

> <CAS_NUMBER>
81262-93-3

> <UNII>
8404I5HKFJ

$$$$