Mrv1533004261514322D          

 32 36  0  0  0  0            999 V2000
    5.1067   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1601    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8011    0.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534    1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    2.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8346    2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259   -0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1796   -0.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585   -0.7988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005895

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(=O)C(C1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N2O2/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)

> <INCHI_KEY>
HXGBXQDTNZMWGS-UHFFFAOYSA-N

> <FORMULA>
C28H30N2O2

> <MOLECULAR_WEIGHT>
426.56

> <EXACT_MASS>
426.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.84731143377275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.540284133666668

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.212146603505996

> <JCHEM_PKA_STRONGEST_BASIC>
10.108034786798411

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
128.3747

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darifenacin

> <JCHEM_VEBER_RULE>
0

> <NAME>
GUAIOL ACETATE

> <CAS>
134-28-1

> <SYNONYMS>
5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-. alpha.,.alpha.,3,8-tetramethyl-, 5-acetate, (3S,5R,8S)-

$$$$