120508
  -OEChem-10061700213D

 54 57  0     0  0  0  0  0  0999 V2000
    1.1711   -2.7997   -0.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -0.4179   -0.3439 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -1.0663    0.9916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -2.8003   -0.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027    0.3659   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    0.2233    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    0.5329   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107    0.3855    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247    1.1587   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -0.6085   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -1.5333    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217   -0.3382   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -1.7536    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926   -1.3581    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122   -1.7492    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021    1.0795    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458   -0.3664   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    1.9120    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -0.0346   -1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    1.4828   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618   -0.7223    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    3.2092    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0457   -0.0600   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996    2.7799   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546   -0.7478    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    3.6430    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7965   -0.4166   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771   -0.1454   -2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    1.3542   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.2023    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779   -0.3822    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774    1.1576   -2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047   -0.4460   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817   -0.6034    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0205    0.9064    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0838    2.2008   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    1.1733    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -1.0644   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    0.3529   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -2.5010    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375   -1.1154    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852   -0.6652   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340   -0.9513    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -2.2752    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491    1.6055    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765    0.2458   -2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    0.8203   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13397

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PXZDWASDNFWKSD-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$