Mrv0541 08261312312D          

 23 24  0  0  0  0            999 V2000
    2.5656    1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511    0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   -2.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -2.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511    1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    0.2532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -1.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068   -0.9843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16  1  1  0  0  0  0
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 17  9  2  0  0  0  0
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 18 17  1  0  0  0  0
 19  6  2  0  0  0  0
 19 18  1  0  0  0  0
 20 12  2  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 23 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000623

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H]\C(CN1CCCC1)=C(\C1=CC=C(C)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2.ClH/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;/h2-3,6-12H,4-5,13-15H2,1H3;1H/b18-11+;

> <INCHI_KEY>
WYUYEJNGHIOFOC-NWBUNABESA-N

> <FORMULA>
C19H23ClN2

> <MOLECULAR_WEIGHT>
314.852

> <EXACT_MASS>
314.154976453

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9774849189391288

> <JCHEM_AVERAGE_POLARIZABILITY>
32.62736301415703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridine hydrochloride

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.045153588666668

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.635286307414153

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
98.52530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000623

> <NAME>
Triprolidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00427

> <DRUG_NAME>
Triprolidine

> <CAS_NUMBER>
550-70-9

> <UNII>
NG7A104R3J

$$$$