Mrv1652312081619482D          

 49 51  0  0  1  0            999 V2000
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   -2.3758   -1.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9110    1.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4821    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2324    3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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 40 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001715

> <DATABASE_NAME>
drugbank

> <SMILES>
O.OC(=O)CC(O)(CC(O)=O)C(O)=O.COC1=CC=C(C=C1CN[C@H]1C2CCN(CC2)[C@H]1C(C1=CC=CC=C1)C1=CC=CC=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H40N2O.C6H8O7.H2O/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;7-3(8)1-6(13,5(11)12)2-4(9)10;/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/t30-,31-;;/m0../s1

> <INCHI_KEY>
PGVSXRHFXJOMGW-YBZGWEFGSA-N

> <FORMULA>
C38H50N2O9

> <MOLECULAR_WEIGHT>
678.823

> <EXACT_MASS>
678.351631198

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
54.978152241097064

> <JCHEM_BIOAVAILABILITY>
0

> <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 2-hydroxypropane-1,2,3-tricarboxylic acid hydrate

> <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>
9.255274384056065

> <JCHEM_POLAR_SURFACE_AREA>
24.5

> <JCHEM_REFRACTIVITY>
146.00979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid maropitant hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001715

> <NAME>
Maropitant citrate

> <DRUG_DRUGBANK_ID>
DB11427

> <DRUG_NAME>
Maropitant

> <CAS_NUMBER>
359875-09-5

> <UNII>
LXN6S3999X

$$$$