Mrv1652312081619472D          

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M  CHG  2  10   1  39   1
M  END
> <DATABASE_ID>
DBSALT001378

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=CC2=CC=C(\C=C\C3=C(C)N(C(C)=C3)C3=CC=CC=C3)[N+](C)=C2C=C1.CN(C)C1=CC2=CC=C(\C=C\C3=C(C)N(C(C)=C3)C3=CC=CC=C3)[N+](C)=C2C=C1.OC(=O)C1=CC2=CC=CC=C2C(CC2=C3C=CC=CC3=CC(C(O)=O)=C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/2C26H28N3.C23H16O6/c2*1-19-17-21(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;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h2*6-18H,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q2*+1;

> <INCHI_KEY>
OOPDAHSJBRZRPH-UHFFFAOYSA-N

> <FORMULA>
C75H72N6O6

> <MOLECULAR_WEIGHT>
1153.436

> <EXACT_MASS>
1152.550236903

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
47.3104920865838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-[(E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-6-(dimethylamino)-1-methylquinolin-1-ium); 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.407420982528256

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
1.4831972911350026

> <JCHEM_POLAR_SURFACE_AREA>
12.049999999999999

> <JCHEM_REFRACTIVITY>
136.1218

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pamoic acid; bis(pyrvinium)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001378

> <NAME>
Pyrvinium pamoate

> <DRUG_DRUGBANK_ID>
DB06816

> <DRUG_NAME>
Pyrvinium

> <CAS_NUMBER>
3546-41-6

> <UNII>
310X6S84LW

$$$$