Mrv0541 08221313352D          

 34 34  0  0  0  0            999 V2000
    0.6804   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208   -0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383    0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    0.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2157   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8032   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8032    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2321    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4532   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4532   -1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887   -1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3907    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
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 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 27 22  1  0  0  0  0
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 27 26  1  0  0  0  0
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 29 24  1  0  0  0  0
 30 25  2  0  0  0  0
 31 25  1  0  0  0  0
 32 26  2  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000008

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N.C6H8O7/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-14H,2,9-10,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
RYHCACJBKCOBTJ-UHFFFAOYSA-N

> <FORMULA>
C26H35NO7

> <MOLECULAR_WEIGHT>
473.5586

> <EXACT_MASS>
473.241352479

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996382587798084

> <JCHEM_AVERAGE_POLARIZABILITY>
35.48023379707574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid; ethylbis(3-phenylpropyl)amine

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
5.462383394999999

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.441444870189164

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
92.67389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000008

> <NAME>
Alverine citrate

> <DRUG_DRUGBANK_ID>
DB01616

> <DRUG_NAME>
Alverine

> <CAS_NUMBER>
5560-59-8

> <UNII>
9JFB58YK1E

$$$$