Mrv1652309201716102D          

 29 31  0  0  0  0            999 V2000
    6.3235    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19  5  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21  6  2  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 23 19  2  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09488

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(CN1CCCC1)=C(\C1=CC=C(C)C=C1)C1=CC=CC(=N1)C(\[H])=C(/[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+

> <INCHI_KEY>
PWACSDKDOHSSQD-IUTFFREVSA-N

> <FORMULA>
C22H24N2O2

> <MOLECULAR_WEIGHT>
348.4382

> <EXACT_MASS>
348.183778022

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.09482423992762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}prop-2-enoic acid

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
1.710666395404386

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.68137138223122

> <JCHEM_PKA_STRONGEST_BASIC>
8.629973178875698

> <JCHEM_POLAR_SURFACE_AREA>
53.43000000000001

> <JCHEM_REFRACTIVITY>
115.08009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acrivastine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09488

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acrivastine

> <SYNONYMS>
(2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}acrylic acid; acrivastina; Acrivastine

> <PRODUCTS>
Semprex D; Semprex-D

$$$$