Mrv1572004221604572D          

 44 46  0  0  0  0            999 V2000
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   -0.5478    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8812    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9780   -0.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2635    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5491   -0.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -1.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5957   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1680    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2635    0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825   -1.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    0.1788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    1.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969   -1.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4827    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1971   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1971    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6261   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
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  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
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 17  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001372

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(O)C2=CC=CC=C2C=C1.OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H37NO4.C11H8O3/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;1-6,12H,(H,13,14)

> <INCHI_KEY>
XTZNCVSCVHTPAI-UHFFFAOYSA-N

> <FORMULA>
C36H45NO7

> <MOLECULAR_WEIGHT>
603.756

> <EXACT_MASS>
603.319602793

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
49.48618796061504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxynaphthalene-2-carboxylic acid; 4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.6146962067229897

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.18049423738092

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.116023889198962

> <JCHEM_PKA_STRONGEST_BASIC>
9.404292511622396

> <JCHEM_POLAR_SURFACE_AREA>
81.95

> <JCHEM_REFRACTIVITY>
122.39039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2-naphthoic acid; salmeterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001372

> <NAME>
Salmeterol xinafoate

> <DRUG_DRUGBANK_ID>
DB00938

> <DRUG_NAME>
Salmeterol

> <CAS_NUMBER>
94749-08-3

> <UNII>
6EW8Q962A5

$$$$