Mrv0541 08261312312D          

 37 37  0  0  1  0            999 V2000
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   -1.7160   -1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -2.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965    1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840   -1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    0.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7590   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -0.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965    0.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4290   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8580   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5724    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8580   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    1.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  2  0  0  0  0
 14 13  1  0  0  0  0
 16  1  1  0  0  0  0
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 17  4  1  0  0  0  0
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 23 17  1  0  0  0  0
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 28 26  1  0  0  0  0
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 26 30  1  6  0  0  0
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 32 27  1  0  0  0  0
 33 28  2  0  0  0  0
 34 28  1  0  0  0  0
 20 35  1  1  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000467

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(C(O)=O)[C@@]([H])(O)C(O)=O.[H][C@@](CCN(C(C)C)C(C)C)(C1=CC=CC=C1)C1=C(O)C=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO.C4H6O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t20-;1-,2-/m11/s1

> <INCHI_KEY>
TWHNMSJGYKMTRB-KXYUELECSA-N

> <FORMULA>
C26H37NO7

> <MOLECULAR_WEIGHT>
475.5745

> <EXACT_MASS>
475.257002543

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996590770210394

> <JCHEM_AVERAGE_POLARIZABILITY>
39.53264409063823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; 2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.1164088838636275

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.279249529049775

> <JCHEM_PKA_STRONGEST_BASIC>
11.014840503542468

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
103.95719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000467

> <NAME>
Tolterodine tartrate

> <DRUG_DRUGBANK_ID>
DB01036

> <DRUG_NAME>
Tolterodine

> <CAS_NUMBER>
124937-52-6

> <UNII>
5T619TQR3R

$$$$