Mrv1718003271813132D          

 27 27  0  0  0  0            999 V2000
   -1.2243   -3.7119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080    1.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    2.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    3.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    0.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    3.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    2.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   -2.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -1.6541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399   -2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399   -1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   -1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    2.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    3.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   -3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    3.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374   -2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399   -3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -3.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002662

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CN1CCCN=C1\C=C\C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2S.C6H8O7/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10;7-3(8)1-6(13,5(11)12)2-4(9)10/h2,4-6,9H,3,7-8H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b6-5+;

> <INCHI_KEY>
YJGGCARNRYGSPA-IPZCTEOASA-N

> <FORMULA>
C17H22N2O7S

> <MOLECULAR_WEIGHT>
398.43

> <EXACT_MASS>
398.11477223

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
23.34107969406822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-2-[(E)-2-(thiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine; 2-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
1.9635495253333333

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.71463975207852

> <JCHEM_POLAR_SURFACE_AREA>
15.6

> <JCHEM_REFRACTIVITY>
61.81359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid; pyrantel

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002662

> <NAME>
Pyrantel citrate

> <DRUG_DRUGBANK_ID>
DB11156

> <DRUG_NAME>
Pyrantel

> <CAS_NUMBER>
5685-86-9

> <UNII>
1YXE665Z2S

$$$$