Mrv0541 09071311542D          

 22 23  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
   -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
  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
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01256

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO2/c1-14(2)20-11-10-17(16-6-4-3-5-7-16)18-12-15(13-21)8-9-19(18)22/h3-9,12,14,17,20-22H,10-11,13H2,1-2H3/t17-/m1/s1

> <INCHI_KEY>
CCZYBOXFQXWQIF-QGZVFWFLSA-N

> <FORMULA>
C19H25NO2

> <MOLECULAR_WEIGHT>
299.4073

> <EXACT_MASS>
299.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971208952939361

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8551253115409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(hydroxymethyl)-2-[(1R)-1-phenyl-3-[(propan-2-yl)amino]propyl]phenol

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.4973619834946756

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.204184206062635

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.585754094307664

> <JCHEM_PKA_STRONGEST_BASIC>
10.537221573839238

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
91.26980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01256

> <NAME>
N-Dealkylated 5-hydroxymethyl tolterodine

> <UNII>
23N5W2H7L4

$$$$