I11
  Mrv0541 02241213442D          

 33 35  0  0  0  0            999 V2000
   -4.7449   -0.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9347   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946   -1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748   -2.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0149   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -1.2143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -2.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -0.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -1.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.6566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    0.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9261    0.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560   -0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961   -1.2143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265   -0.7466    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3565   -1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    2.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    1.7480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    2.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    0.2608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 33  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  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
 31 32  1  0  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
DB07934

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CCNC1=CC=[NH+]C=C1)(NC(=O)CNS(=O)(=O)C1CCCCC1)C(=O)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/p+1/t20-/m1/s1

> <INCHI_KEY>
KMUXFASJKPVMGU-HXUWFJFHSA-O

> <FORMULA>
C22H36N5O4S

> <MOLECULAR_WEIGHT>
466.617

> <EXACT_MASS>
466.248800355

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9813414354244336

> <JCHEM_AVERAGE_POLARIZABILITY>
51.548365608887295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(3R)-3-(2-cyclohexanesulfonamidoacetamido)-4-oxo-4-(piperidin-1-yl)butyl]amino}pyridin-1-ium

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.28625281692702575

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.218134882734436

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.72750795443132

> <JCHEM_PKA_STRONGEST_BASIC>
8.775003503633522

> <JCHEM_POLAR_SURFACE_AREA>
121.74999999999999

> <JCHEM_REFRACTIVITY>
124.86639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07934

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE

$$$$