Mrv0541 07221312492D          

 29 33  0  0  0  0            999 V2000
    0.6211    0.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    0.4096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8061    0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    0.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    0.8589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3346   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    2.0658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4535    1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346   -2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    1.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    2.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
 10  2  2  0  0  0  0
  5  3  1  0  0  0  0
  3 13  1  6  0  0  0
  6  4  1  0  0  0  0
 19  5  1  0  0  0  0
  5 11  2  0  0  0  0
  9  6  1  0  0  0  0
 12  6  1  0  0  0  0
 14  7  1  0  0  0  0
  8  9  1  0  0  0  0
 17  8  1  0  0  0  0
 18  8  1  0  0  0  0
 11 14  1  0  0  0  0
 20 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 12 28  1  6  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 26 21  2  0  0  0  0
 25 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 27 26  1  0  0  0  0
 14 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00746

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CCN(CC1)CC2OC(=O)N1C[C@H](O)C2=C(C=CC=C2)[C@@H]1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O3/c26-20-14-25(23(27)28-21-15-24-12-10-16(21)11-13-24)22(17-6-2-1-3-7-17)19-9-5-4-8-18(19)20/h1-9,16,20-22,26H,10-15H2/t20-,21?,22-/m0/s1

> <INCHI_KEY>
LRNNBJBAUXSVMH-NHNZYLEHSA-N

> <FORMULA>
C23H26N2O3

> <MOLECULAR_WEIGHT>
378.4641

> <EXACT_MASS>
378.194342708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9870934959839306

> <JCHEM_AVERAGE_POLARIZABILITY>
40.74144098456735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-azabicyclo[2.2.2]octan-3-yl (1S,4R)-4-hydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.0416096056666664

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.01667639581195

> <JCHEM_PKA_STRONGEST_BASIC>
8.883549751569905

> <JCHEM_POLAR_SURFACE_AREA>
53.010000000000005

> <JCHEM_REFRACTIVITY>
107.26570000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00746

> <NAME>
4R-hydroxy solifenacin

$$$$