Mrv1909 08182016112D          

 45 49  0  0  0  0            999 V2000
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    3.2656    1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923    1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -0.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721    1.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542    2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898    0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    2.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -0.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -0.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217   -2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833   -2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034   -2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -3.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293    0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322    0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6932    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6932    2.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -0.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445    0.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   -1.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0
 12 16  1  0  0  0  0
 19 23  1  0  0  0  0
 25 27  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
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  6 12  2  0  0  0  0
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 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002991

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCCN=C1\C=C\C1=CC(O)=CC=C1.OC(=O)C1=C(O)C(CC2=C3C=CC=CC3=CC(C(O)=O)=C2O)=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H16O6.C13H16N2O/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;1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-7,10,16H,3,8-9H2,1H3/b;7-6+

> <INCHI_KEY>
CCOAINFUFGBHBA-UETGHTDLSA-N

> <FORMULA>
C36H32N2O7

> <MOLECULAR_WEIGHT>
604.659

> <EXACT_MASS>
604.220951378

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00517366500309102

> <JCHEM_AVERAGE_POLARIZABILITY>
38.87377412292193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
6.052028528999998

> <ALOGPS_LOGS>
-4.97

> <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>
2.381577883780975

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3242605794078415

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
107.1698

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxantel pamoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002991

> <NAME>
Oxantel pamoate

> <DRUG_DRUGBANK_ID>
DB13670

> <DRUG_NAME>
Oxantel

> <CAS_NUMBER>
68813-55-8

> <UNII>
UPY1D732T0

$$$$