Mrv1909 02112116512D          

 43 47  0  0  0  0            999 V2000
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   -3.7392    0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1863    0.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1863   -1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7322   -1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888    0.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -0.2581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721    1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360   -0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028    0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884    0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877   -1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9166   -1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9166   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    2.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    2.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    2.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    2.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    0.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    0.8244    0.0000 O   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  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
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  8 10  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  2  0  0  0  0
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 26 31  2  0  0  0  0
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 28 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
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 39 41  1  0  0  0  0
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 31 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001530

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCCN=C1\C=C\C1=CC=CS1.OC(=O)C1=CC2=C(C=CC=C2)C(CC2=C(O)C(=CC3=C2C=CC=C3)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H16O6.C11H14N2S/c24-20-16(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;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/b;6-5+

> <INCHI_KEY>
AQXXZDYPVDOQEE-MXDQRGINSA-N

> <FORMULA>
C34H30N2O6S

> <MOLECULAR_WEIGHT>
594.68

> <EXACT_MASS>
594.182457868

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9998830113103414

> <JCHEM_AVERAGE_POLARIZABILITY>
38.876423283567306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-2-[(1E)-2-(thiophen-2-yl)ethenyl]-1,4,5,6-tetrahydropyrimidine; 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

> <JCHEM_LOGP>
6.052028528999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.983657095548696

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3815778837809787

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3242605794078415

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
107.16979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001530

> <NAME>
Pyrantel pamoate

> <DRUG_DRUGBANK_ID>
DB11156

> <DRUG_NAME>
Pyrantel

> <CAS_NUMBER>
22204-24-6

> <UNII>
81BK194Z5M

$$$$