Mrv1909 11072220002D          

 29 32  0  0  0  0            999 V2000
    5.2862    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989    2.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    2.0221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    2.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    3.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    2.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0607    1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    2.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    3.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1292    3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985    3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    4.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    3.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    2.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    3.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572    3.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    3.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849    3.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816    3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473    4.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163    4.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196    4.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    1.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
  9 27  1  1  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB17094

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=NC2=C(C=C1)[C@@]1(CC[C@@H](CC1)C(=O)N(C)CCN1CCCCC1)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O4/c1-24(14-15-25-12-4-3-5-13-25)20(26)16-8-10-22(11-9-16)17-6-7-18(28-2)23-19(17)21(27)29-22/h6-7,16H,3-5,8-15H2,1-2H3/t16-,22-

> <INCHI_KEY>
QTAKNJDNFNDYPP-CIEDQVTBSA-N

> <FORMULA>
C22H31N3O4

> <MOLECULAR_WEIGHT>
401.507

> <EXACT_MASS>
401.23145649

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.021904526505897

> <JCHEM_AVERAGE_POLARIZABILITY>
44.13219929513006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1r,4r)-2'-methoxy-N-methyl-7'-oxo-N-[2-(piperidin-1-yl)ethyl]-7'H-spiro[cyclohexane-1,5'-furo[3,4-b]pyridine]-4-carboxamide

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.5881181746666666

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.467342058873331

> <JCHEM_POLAR_SURFACE_AREA>
71.97

> <JCHEM_REFRACTIVITY>
109.80609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1r,4r)-2'-methoxy-N-methyl-7'-oxo-N-[2-(piperidin-1-yl)ethyl]spiro[cyclohexane-1,5'-furo[3,4-b]pyridine]-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17094

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MK-7288

> <SYNONYMS>
MK-7288 free base; Spiro(cyclohexane-1,5'(7'h)-furo(3,4-b)pyridine)-4-carboxamide, 2'-methoxy-n-methyl-7'-oxo-n-(2-(1-piperidinyl)ethyl)-, trans-

$$$$