Mrv1909 06261916212D          

 24 26  0  0  0  0            999 V2000
   -0.5217    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    1.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223   -2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   -1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -2.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197   -1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8059   -1.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271    0.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080   -2.1518    0.0000 C   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  2  0  0  0  0
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 23 24  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00913

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO3/c1-21-10-4-7-17-16-6-3-2-5-15(16)13-24-19-9-8-14(11-18(17)19)12-20(22)23/h2-3,5-9,11,21H,4,10,12-13H2,1H3,(H,22,23)/b17-7-

> <INCHI_KEY>
VQMJUHOJPCPUAM-IDUWFGFVSA-N

> <FORMULA>
C20H21NO3

> <MOLECULAR_WEIGHT>
323.3856

> <EXACT_MASS>
323.152143543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.72285607628797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
0.6228587032456545

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784032152814179

> <JCHEM_PKA_STRONGEST_BASIC>
10.471608588559839

> <JCHEM_POLAR_SURFACE_AREA>
58.559999999999995

> <JCHEM_REFRACTIVITY>
104.2577

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00913

> <NAME>
N-desmethyl olopatadine

> <UNII>
B32K679JBG

$$$$