CII
  Mrv0541 02241213302D          

 23 24  0  0  0  0            999 V2000
  -10.0180    0.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0180   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7324   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7324   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4469   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1614   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1614   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4469   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3035   -1.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5890   -0.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5890    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3035    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745   -1.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601   -0.6141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4456   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -1.8516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4456   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0947   -0.3221    0.0000 H   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
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07560

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](NC(=O)C1CCCCC1)(C(C)C)C(=O)NC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O2/c1-12(2)15(17(22)19-14-8-10-18-11-9-14)20-16(21)13-6-4-3-5-7-13/h8-13,15H,3-7H2,1-2H3,(H,20,21)(H,18,19,22)/t15-/m0/s1

> <INCHI_KEY>
VYLDPSVXLWTIAJ-HNNXBMFYSA-N

> <FORMULA>
C17H25N3O2

> <MOLECULAR_WEIGHT>
303.3993

> <EXACT_MASS>
303.194677059

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04101700099470004

> <JCHEM_AVERAGE_POLARIZABILITY>
33.70280744666482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(cyclohexylformamido)-3-methyl-N-(pyridin-4-yl)butanamide

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.457762198000001

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.15965465947204

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.364519592993343

> <JCHEM_PKA_STRONGEST_BASIC>
5.631212245689362

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
86.2593

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07560

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide

$$$$