Mrv1572004221606222D          

 28 28  0  0  1  0            999 V2000
    1.0271    0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -2.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -1.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -2.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    1.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    1.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -1.7351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2239   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6528   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -0.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  1  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 15 19  1  6  0  0  0
 16 20  1  6  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
 25  5  1  0  0  0  0
 26  6  1  0  0  0  0
 15 27  1  6  0  0  0
 16 28  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001617

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(C(O)=O)[C@@]([H])(O)C(O)=O.[H]\C(=C(\[H])C1=NCCCN1C)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2S.C4H6O6/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10;5-1(3(7)8)2(6)4(9)10/h2,4-6,9H,3,7-8H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/b6-5+;/t;1-,2-/m.1/s1

> <INCHI_KEY>
VWRCYAZJKNPEQR-NIEARKAZSA-N

> <FORMULA>
C15H20N2O6S

> <MOLECULAR_WEIGHT>
356.39

> <EXACT_MASS>
356.104207546

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
23.322536889394833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
1.9635495253333333

> <ALOGPS_LOGS>
-3.24

> <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>
61.81360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L(+)-tartaric acid; pyrantel

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001617

> <NAME>
Pyrantel tartrate

> <DRUG_DRUGBANK_ID>
DB11156

> <DRUG_NAME>
Pyrantel

> <CAS_NUMBER>
33401-94-4

> <UNII>
SC82VF0480

$$$$