Mrv1652306031606202D          

 27 30  0  0  0  0            999 V2000
    5.4823   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 22  2  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13397

> <DATABASE_NAME>
drugbank

> <SMILES>
C(CC1=NC(CC(C2=CC=CC=C2)C2=CC=CC=C2)=NO1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O/c1-4-10-19(11-5-1)21(20-12-6-2-7-13-20)18-22-24-23(27-25-22)14-17-26-15-8-3-9-16-26/h1-2,4-7,10-13,21H,3,8-9,14-18H2

> <INCHI_KEY>
PXZDWASDNFWKSD-UHFFFAOYSA-N

> <FORMULA>
C23H27N3O

> <MOLECULAR_WEIGHT>
361.489

> <EXACT_MASS>
361.215412501

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.40462815392523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[3-(2,2-diphenylethyl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
5.081530973

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.488512499183718

> <JCHEM_POLAR_SURFACE_AREA>
42.160000000000004

> <JCHEM_REFRACTIVITY>
109.97609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prenoxdiazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13397

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Prenoxdiazine

> <SYNONYMS>
Prenoxdiazine

$$$$