Mrv1718001051815232D          

 31 33  0  0  0  0            999 V2000
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6039  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05562

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=CC=CC(=C1)N1CCN(CCCCNS(=O)(=O)CC2CCCCC2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H38N4O3S/c1-20(28)25-22-10-7-11-23(18-22)27-16-14-26(15-17-27)13-6-5-12-24-31(29,30)19-21-8-3-2-4-9-21/h7,10-11,18,21,24H,2-6,8-9,12-17,19H2,1H3,(H,25,28)

> <INCHI_KEY>
SPWZXWDPAWDKQE-UHFFFAOYSA-N

> <FORMULA>
C23H38N4O3S

> <MOLECULAR_WEIGHT>
450.64

> <EXACT_MASS>
450.266462274

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
51.91659347817879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-{4-[4-(cyclohexylmethanesulfonamido)butyl]piperazin-1-yl}phenyl)acetamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.526816123333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.272539979418575

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.082061497852449

> <JCHEM_PKA_STRONGEST_BASIC>
7.6408333907342

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
127.77309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naluzotan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05562

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Naluzotan

> <SYNONYMS>
Naluzotan

$$$$