446129
  -OEChem-10051721223D

 62 65  0     1  0  0  0  0  0999 V2000
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   -3.8954   -0.2767   -0.1271 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8805   -1.2694   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170   -0.9999    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -2.5844    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769   -2.1792    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -3.7571   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453   -3.4831    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224   -0.0997   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700    1.3441   -1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0854   -0.1180   -1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    0.3240    1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8786    3.8115    0.7208 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4676    0.2888    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    0.5871   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    3.0599    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -1.3938    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679    2.0447   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.3641    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    1.6625   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7349   -1.5983   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5692   -2.7038   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3759   -3.3205    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3930   -3.5861    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -1.4012   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566   -0.8104    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7630   -4.6641    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995   -3.9486   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817   -3.4325    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2356   -4.3148    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885    1.4023   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1958   -0.7566   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08543

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](O)(COC1=CC=C(C=C1)C1CCCCC1)CN1CCN(CC1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2/t22-/m0/s1

> <INCHI_KEY>
BZJHCQBNFUNZPJ-QFIPXVFZSA-N

> <FORMULA>
C24H33N3O2

> <MOLECULAR_WEIGHT>
395.5377

> <EXACT_MASS>
395.257277315

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6504144858895352

> <JCHEM_AVERAGE_POLARIZABILITY>
46.221593765303695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(4-cyclohexylphenoxy)-3-[4-(pyridin-2-yl)piperazin-1-yl]propan-2-ol

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.4338982646666665

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.078919536331105

> <JCHEM_PKA_STRONGEST_BASIC>
7.250773250794702

> <JCHEM_POLAR_SURFACE_AREA>
48.83000000000001

> <JCHEM_REFRACTIVITY>
117.3996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$