Mrv1652306031606202D          

 16 17  0  0  0  0            999 V2000
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    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
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11156

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
YSAUAVHXTIETRK-AATRIKPKSA-N

> <FORMULA>
C11H14N2S

> <MOLECULAR_WEIGHT>
206.31

> <EXACT_MASS>
206.087769633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.322536889394833

> <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

> <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>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrantel

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11156

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Pyrantel

> <SYNONYMS>
Pirantel; Pyrantel; Pyrantelum

> <PRODUCTS>
CVS Pinworm Treatment; Combantrin Chocolate Squares; Combantrin Oral Suspension 50mg/ml; Combantrin Tab 125mg; Jaa Pyral 125 Tablet 125mg; Jaa Pyral 35 Tablet 35mg; Jaa Pyral P Oral Paste - 125mg/g; Jaa Pyral S Suspension 50mg/76; Jamp-pyrantel Pamoate; Jamp-pyrantel Pamoate Suspension; Parasitexx; Parasitol; Pin X; Pin-X; PinAway; Pinrid; Pinworm Medicine; Pinworm Treatment; Pronto Plus Pinworm Treatment; Pyrantel Pamoate; Riva-pyrantel Pamoate; Vermocks; Vrmx 500; Walgreens Pinworm Medicine; Wormedex

> <SALTS>
Pyrantel citrate; Pyrantel pamoate; Pyrantel tartrate

$$$$