Mrv0541 08221314152D          

 29 30  0  0  0  0            999 V2000
    3.3091    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066    1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    0.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    0.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561    1.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127   -0.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272    1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000057

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=CC=C1O.CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO.C7H6O3/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;8-6-4-2-1-3-5(6)7(9)10/h3-12,17H,13-14H2,1-2H3;1-4,8H,(H,9,10)

> <INCHI_KEY>
RTSZUSOHOIFYSY-UHFFFAOYSA-N

> <FORMULA>
C24H27NO4

> <MOLECULAR_WEIGHT>
393.4755

> <EXACT_MASS>
393.194008357

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9866015468090229

> <JCHEM_AVERAGE_POLARIZABILITY>
29.88019598623064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxybenzoic acid; [2-(diphenylmethoxy)ethyl]dimethylamine

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.651907262

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867087128683956

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
79.92700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000057

> <NAME>
Diphenhydramine salicylate

> <DRUG_DRUGBANK_ID>
DB01075

> <DRUG_NAME>
Diphenhydramine

> <CAS_NUMBER>
7491-10-3

> <UNII>
707L3YC54L

$$$$