Mrv0541 04191212162D          

 24 25  0  0  0  0            999 V2000
   -3.2411    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    0.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0977    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    0.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    1.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  3 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01036

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO/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/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1

> <INCHI_KEY>
OOGJQPCLVADCPB-HXUWFJFHSA-N

> <FORMULA>
C22H31NO

> <MOLECULAR_WEIGHT>
325.4876

> <EXACT_MASS>
325.240564619

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996590770210394

> <JCHEM_AVERAGE_POLARIZABILITY>
39.293409457390865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
103.95720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01036

> <SECONDARY_ACCESSION_NUMBERS>
APRD00146

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tolterodine

> <SYNONYMS>
(+)-(R)-2-(alpha-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol; (+)-Tolterodine; Tolterodina; Tolterodine; Tolterodinum

> <PRODUCTS>
Ach-tolterodine Tartrate Extended Release; Apo-tolterodine; Detrol; Detrol LA; Detrusitol SR; Gd-tolterodine; Gd-tolterodine LA; Jamp Tolterodine; Mint-tolterodine; Mylan-tolterodine ER; Ran-tolterodine; Sandoz Tolterodine LA; Teva-tolterodine; Teva-tolterodine LA; Tolterodine Tartarate; Tolterodine Tartrate; Tolterodine Tartrate Extended Release; Tolterodine tartrate

> <INTERNATIONAL_BRANDS>
Detrusitol

> <SALTS>
Tolterodine tartrate

$$$$