NOQ
  Mrv0541 02241213592D          

 26 27  0  0  0  0            999 V2000
   -2.4725    1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    1.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    1.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870    2.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -0.9088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    0.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.9088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0998   -1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -0.4963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3853    0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    0.7412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    0.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    1.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    1.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577   -0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722   -0.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -1.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -0.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 26  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08287

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CS(=O)(=O)C2=CC=C(OC)C=C2)CCCC[C@@]1([H])C(=O)NCCN

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/t13-,16+/m0/s1

> <INCHI_KEY>
QTGNVZPFJQOWFL-XJKSGUPXSA-N

> <FORMULA>
C17H26N2O4S

> <MOLECULAR_WEIGHT>
354.464

> <EXACT_MASS>
354.16132802

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9923567197242459

> <JCHEM_AVERAGE_POLARIZABILITY>
38.3106292517918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-N-(2-aminoethyl)-2-[(4-methoxybenzenesulfonyl)methyl]cyclohexane-1-carboxamide

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.7648497353333326

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.71088874489124

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.940827641238545

> <JCHEM_PKA_STRONGEST_BASIC>
9.11338772823921

> <JCHEM_POLAR_SURFACE_AREA>
98.49

> <JCHEM_REFRACTIVITY>
93.09539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08287

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R,2R)-N-(2-Aminoethyl)-2-{[(4-methoxyphenyl)sulfonyl]methyl}cyclohexanecarboxamide

$$$$