Mrv0541 02231215092D          
 
 33 35  0  0  0  0            999 V2000
   20.7461   -9.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7461  -10.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4544   -8.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9722   -8.9161    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   21.4544  -10.4191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9722  -10.2705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1764   -9.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4544   -7.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4919   -9.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1764   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4544  -11.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9158   -8.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6627   -9.6037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.9158  -10.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3451   -9.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6299  -10.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0637  -10.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3485   -8.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6299  -10.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9147   -9.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0604  -10.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7756   -9.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0637   -8.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9147  -11.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995  -10.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7756  -11.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4907  -10.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995  -10.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4872  -10.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7742   -8.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4713   -8.5185    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.1779   -8.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4707   -7.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  2  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  CHG  2   4  -1  31   1
M  END
> <DATABASE_ID>
CHEM003519

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10,13)

> <INCHI_KEY>
DKHVTDUUNTVKOW-UHFFFAOYSA-N

> <FORMULA>
C24H28ClN5O3

> <MOLECULAR_WEIGHT>
469.964

> <EXACT_MASS>
469.188067494

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.276146095035905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-chloro-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-ide; [2-(diphenylmethoxy)ethyl]dimethylazanium

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
3.651907262

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867087128683956

> <JCHEM_POLAR_SURFACE_AREA>
13.670000000000002

> <JCHEM_REFRACTIVITY>
90.94390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-chlorotheophylline(1-); [2-(diphenylmethoxy)ethyl]dimethylazanium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4559

> <NAME>
Dimenhydrinate

> <CAS>
523-87-5

> <SYNONYMS>
(O-Benzhydryl(dimethylamino)ethanol) 8-chlorotheophyllinate; 8-chloro-1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione - 2-(diphenylmethoxy)-N,N-dimethylethanamine (1:1); Benzhydryl-beta-dimethylaminoethylether 8-chlorotheophylline; beta-Dimethylaminoethyl benzhydryl ether 1,3-dimethyl-8-chloroxanthine; Dimenhidrinato; Dimenhydrinatum; Dimenhydrinic acid; Diphenhydramine 8-chlorotheophyllinate; Diphenhydramine 8-chlorotheophylline; Diphenhydramine theoclate; Diphenhydrinate; Dramamine; Driminate; Gravol; N,N-Dimethyl-2-diphenylmethoxyethylamine 8-chlorotheophyllinate; O-Benzhydryldimethylaminoethanol 8-chlorotheophyllinate; Vertirosan; Vomex A; Xamamina

> <TYPES>
Drug; Antiemetic; Histamine H1 Antagonist; Synthetic Compound

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