Mrv1572011271516392D          

 29 32  0  0  0  0            999 V2000
    2.9159   -0.6030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -1.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089   -0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226   -2.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351    0.3890    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1206    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351   -0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    2.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    2.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
DB06816

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=CC2=C(C=C1)[N+](C)=C(\C=C\C1=C(C)N(C(C)=C1)C1=CC=CC=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1

> <INCHI_KEY>
QMHSXPLYMTVAMK-UHFFFAOYSA-N

> <FORMULA>
C26H28N3

> <MOLECULAR_WEIGHT>
382.53

> <EXACT_MASS>
382.227774334

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.309474810423765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-6-(dimethylamino)-1-methylquinolin-1-ium

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.407420982528256

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
1.4831972911350026

> <JCHEM_POLAR_SURFACE_AREA>
12.049999999999999

> <JCHEM_REFRACTIVITY>
136.1218

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrvinium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06816

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pyrvinium

> <PRODUCTS>
Vanquin Suspension 50mg/5ml

> <SALTS>
Pyrvinium pamoate

$$$$