8590
  -OEChem-10061700313D

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   -2.3694   -1.3026   -0.1495 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1465   -0.1884    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    0.6007    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -1.9610   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -0.9856    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.0195   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633   -0.2534   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    1.8322   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.1521    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -3.2202   -1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -1.6030    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644    2.6267   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570    0.3024    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    0.7474   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240    1.4669    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562    1.9120   -1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    2.2716   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8270   -0.4171   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303   -1.1435    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296    1.5520    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    0.8236    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -2.2022   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5421    2.4632   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13819

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(C1=NOC(CCN(CC)CC)=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O/c1-4-15(14-10-8-7-9-11-14)17-18-16(21-19-17)12-13-20(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3

> <INCHI_KEY>
OLTAWOVKGWWERU-UHFFFAOYSA-N

> <FORMULA>
C17H25N3O

> <MOLECULAR_WEIGHT>
287.407

> <EXACT_MASS>
287.199762437

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.229911943895175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl({2-[3-(1-phenylpropyl)-1,2,4-oxadiazol-5-yl]ethyl})amine

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.057369736000001

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.96939585220881

> <JCHEM_POLAR_SURFACE_AREA>
42.160000000000004

> <JCHEM_REFRACTIVITY>
87.2622

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toness

> <JCHEM_VEBER_RULE>
0

$$$$