Mrv1572004221604552D          

 30 33  0  0  1  0            999 V2000
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   -2.5167   -1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501   -0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    2.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370    1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0716   -0.5200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4290   -0.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -0.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -0.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
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  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
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 22 30  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM018528

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@@]12C[C@@](O)(CCN1C[C@@]1([H])C3=CC=CC=C3CCC3=C1C2=CC=C3)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO.ClH/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25;/h4-10,21-22,27H,11-16H2,1-3H3;1H/t21-,22-,25-;/m0./s1

> <INCHI_KEY>
QZRUMKUMFJJARD-AAJWHBHYSA-N

> <FORMULA>
C25H32ClNO

> <MOLECULAR_WEIGHT>
397.99

> <EXACT_MASS>
397.2172424

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.56248936703328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.0³,⁸.0⁹,²².0¹⁶,²¹]docosa-9,11,13(22),16,18,20-hexaen-6-ol hydrochloride

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
4.940324166666667

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.282899262687238

> <JCHEM_PKA_STRONGEST_BASIC>
9.143799928924729

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
112.18349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.0³,⁸.0⁹,²².0¹⁶,²¹]docosa-9,11,13(22),16,18,20-hexaen-6-ol hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Butaclamol hydrochloride

> <CAS>
36504-94-6

$$$$