Mrv1652310211601052D          

 29 32  0  0  0  0            999 V2000
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   -2.0060   -4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -4.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -4.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -5.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -6.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -6.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -7.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -7.8462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -8.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -9.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -9.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491  -10.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -4.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -2.8960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -2.8961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 19 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 26 28  1  0  0  0  0
 23 25  1  0  0  0  0
 21 27  1  0  0  0  0
 26 27  1  0  0  0  0
 25 26  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
  3 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12594

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCCNCCCC1=CC(C(=O)NCC23CC4CC(CC(C4)C2)C3)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)

> <INCHI_KEY>
HSQAARMBHJCUOK-UHFFFAOYSA-N

> <FORMULA>
C24H35ClN2O2

> <MOLECULAR_WEIGHT>
419.01

> <EXACT_MASS>
418.2387061

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.82861071289416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(adamantan-1-yl)methyl]-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
3.738932881000001

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.93605206916381

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.640184108522266

> <JCHEM_PKA_STRONGEST_BASIC>
9.93528027887973

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
118.78409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(adamantan-1-ylmethyl)-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12594

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-9056

$$$$