768
  Mrv0541 02231214592D          

 25 27  0  0  0  0            999 V2000
    5.9086    2.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -0.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922   -1.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2480    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9569    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5083    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  2  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2886

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO3/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)/b18-8-

> <INCHI_KEY>
JBIMVDZLSHOPLA-LSCVHKIXSA-N

> <FORMULA>
C21H23NO3

> <MOLECULAR_WEIGHT>
337.4122

> <EXACT_MASS>
337.167793607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43942240395542

> <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[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-5-yl]acetic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
0.7462555190677694

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7840305278312574

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738756803887

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
109.55240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
patanol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2886

> <NAME>
Olopatadine

> <CAS>
113806-05-6

> <SYNONYMS>
Alchek; Alerchek; Allelock; Olopatadin; Olopatadina; Olopatadinum; Opatanol; Pataday; Patanase; Patanol; Patanol S

> <TYPES>
Organic Compound; Amine; Ether; Drug; Anti-Inflammatory Agent, Non-Steroidal; Anti-Allergic Agent; Histamine H1 Antagonist, Non-Sedating; Histamine H1 Antagonist; Histamine Antagonist; Metabolite; Synthetic Compound

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