Mrv0541 09071311582D          

 26 27  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
   -1.0976    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    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
   -0.3831    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
   -1.0976   -1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -0.5598    0.0000 O   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
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01257

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO3/c1-15(2)23(16(3)4)13-12-19(17-8-6-5-7-9-17)20-14-18(22(25)26)10-11-21(20)24/h5-11,14-16,19,24H,12-13H2,1-4H3,(H,25,26)/t19-/m1/s1

> <INCHI_KEY>
NKTNTJFTBRPQIZ-LJQANCHMSA-N

> <FORMULA>
C22H29NO3

> <MOLECULAR_WEIGHT>
355.4706

> <EXACT_MASS>
355.214743799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004125275141658724

> <JCHEM_AVERAGE_POLARIZABILITY>
40.31444772958793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoic acid

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
2.237656448231592

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.760523482833069

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.319409868540565

> <JCHEM_PKA_STRONGEST_BASIC>
10.846256772182375

> <JCHEM_POLAR_SURFACE_AREA>
60.77

> <JCHEM_REFRACTIVITY>
106.17220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01257

> <NAME>
5-Carboxylic acid tolterodine

> <UNII>
X36M6M5D8A

$$$$