Mrv1572001261617182D          

 37 41  0  0  1  0            999 V2000
    6.1418   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148   -0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    3.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983   -2.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030    0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030    0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983   -0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839   -1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839   -2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    0.2459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8549    1.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4273   -0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -0.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    1.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -2.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    0.6584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    1.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 16 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 23 11  2  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  1  0  0  0  0
 27 15  2  0  0  0  0
 27 21  1  0  0  0  0
 28 16  2  0  0  0  0
 28 26  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 29  1  1  0  0  0
 31 30  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32  3  1  0  0  0  0
 32 27  1  0  0  0  0
 33 22  1  0  0  0  0
 30 33  1  1  0  0  0
 34 19  1  0  0  0  0
 34 20  1  0  0  0  0
 34 31  1  0  0  0  0
 35  4  1  0  0  0  0
 35 28  1  0  0  0  0
 30 36  1  6  0  0  0
 31 37  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11427

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(NCC2=CC(=CC=C2OC)C(C)(C)C)C2CCN(CC2)[C@@]1([H])C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3/t30-,31-/m0/s1

> <INCHI_KEY>
OMPCVMLFFSQFIX-CONSDPRKSA-N

> <FORMULA>
C32H40N2O

> <MOLECULAR_WEIGHT>
468.685

> <EXACT_MASS>
468.314063916

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.92014802855497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-(diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
6.866306844333333

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.432240494673414

> <JCHEM_POLAR_SURFACE_AREA>
24.5

> <JCHEM_REFRACTIVITY>
146.00979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maropitant

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11427

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Maropitant

> <SYNONYMS>
Maropitant

> <SALTS>
Maropitant citrate

$$$$