125564
  -OEChem-10051722053D

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    1.1104    0.2453    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1030    1.2904    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4956   -0.5310    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270   -2.0690    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -1.4710   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686   -1.9740   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -3.5640    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0001   -3.8876   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB09223

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1CCN(CC1)C1=NC2=C(CCCCCC2)C(=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3

> <INCHI_KEY>
XVGOZDAJGBALKS-UHFFFAOYSA-N

> <FORMULA>
C23H30FN3

> <MOLECULAR_WEIGHT>
367.512

> <EXACT_MASS>
367.242376141

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.79587248340438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-4-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]piperazine

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.667237107333334

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.9662017550316

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
111.05489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
blonanserin

> <JCHEM_VEBER_RULE>
1

$$$$