SDZ
  Mrv0541 02241214102D          

 30 33  0  0  0  0            999 V2000
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    1.3564   -5.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -6.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -5.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -4.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -4.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -3.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -3.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -2.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -3.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -1.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -0.7711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7870   -1.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5015    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0725    1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0725    5.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 30  1  1  0  0  0
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 17 18  1  0  0  0  0
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 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08543

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08543

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE

$$$$