Mrv1572004221605332D          

 34 37  0  0  1  0            999 V2000
    3.4812    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -3.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -2.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -3.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    0.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505    1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -0.0877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5809    2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803   -1.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    0.9043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009   -0.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
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 29 27  2  0  0  0  0
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 30 20  1  0  0  0  0
 31 27  1  0  0  0  0
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 32 26  1  0  0  0  0
 25 34  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001041

> <DATABASE_NAME>
drugbank

> <SMILES>
Br.[H][C@]1(CCN(CCC2=CC3=C(OCC3)C=C2)C1)C(C(O)=N)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N2O2.BrH/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;/h1-12,19,25H,13-18,20H2,(H2,29,31);1H/t25-;/m1./s1

> <INCHI_KEY>
UQAVIASOPREUIT-VQIWEWKSSA-N

> <FORMULA>
C28H31BrN2O2

> <MOLECULAR_WEIGHT>
507.472

> <EXACT_MASS>
506.156891

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.3150215549089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylethanimidic acid hydrobromide

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
2.6691672667037514

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.81319497229602

> <JCHEM_PKA_STRONGEST_BASIC>
13.03520728285848

> <JCHEM_POLAR_SURFACE_AREA>
56.55000000000001

> <JCHEM_REFRACTIVITY>
149.92619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darifenacine hydrobromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001041

> <NAME>
Darifenacin hydrobromide

> <DRUG_DRUGBANK_ID>
DB00496

> <DRUG_NAME>
Darifenacin

> <CAS_NUMBER>
133099-07-7

> <UNII>
CR02EYQ8GV

$$$$