Mrv0541 08221314502D          

 27 28  0  0  0  0            999 V2000
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   -1.3806    1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109    0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1753   -1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7667    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661    2.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -0.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715    0.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    1.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  6  2  0  0  0  0
 16 14  1  0  0  0  0
 17  7  2  0  0  0  0
 17 16  1  0  0  0  0
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 18 17  1  0  0  0  0
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 22  1  1  0  0  0  0
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 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 14  1  0  0  0  0
 25 20  1  0  0  0  0
 27  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000685

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H]\C(CCN(C)C)=C1/C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO3.ClH/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24;/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24);1H/b18-8-;

> <INCHI_KEY>
HVRLZEKDTUEKQH-NOILCQHBSA-N

> <FORMULA>
C21H24ClNO3

> <MOLECULAR_WEIGHT>
373.873

> <EXACT_MASS>
373.144471346

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011268220807564599

> <JCHEM_AVERAGE_POLARIZABILITY>
37.47942821958093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-5-yl]acetic acid hydrochloride

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
0.7462555190676776

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784030527994329

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738756803887

> <JCHEM_POLAR_SURFACE_AREA>
49.77000000000001

> <JCHEM_REFRACTIVITY>
109.55239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000685

> <NAME>
Olopatadine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00768

> <DRUG_NAME>
Olopatadine

> <CAS_NUMBER>
140462-76-6

> <UNII>
2XG66W44KF

$$$$