940
  Mrv0541 02231215072D          

 25 27  0  0  0  0            999 V2000
    4.5640   -0.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -3.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -0.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.8705    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2784    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  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
  7 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB00940

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1

> <INCHI_KEY>
GZHFODJQISUKAY-UHFFFAOYSA-N

> <FORMULA>
C21H26NO3

> <MOLECULAR_WEIGHT>
340.436

> <EXACT_MASS>
340.191268703

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999999960266

> <JCHEM_AVERAGE_POLARIZABILITY>
37.44128281437479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl(methyl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-0.46935640547174495

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.628290035735592

> <JCHEM_PKA_STRONGEST_BASIC>
-3.708459111192725

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
110.41690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00940

> <SECONDARY_ACCESSION_NUMBERS>
APRD00751

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Methantheline

> <SYNONYMS>
Methantheline; Methantheline cation; Methantheline ion; Methanthelinium; Methanthelinum

> <INTERNATIONAL_BRANDS>
Banthine; Vagantin

> <SALTS>
Methantheline bromide

$$$$