Mrv1909 07282221272D          

 21 23  0  0  0  0            999 V2000
   -4.3145    1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018    1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088    1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145   -0.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    0.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001   -2.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    0.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 17  2  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16893

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=CC=C(OCCCN2CC3CCCC3C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N2O2/c18-17(20)13-5-7-16(8-6-13)21-10-2-9-19-11-14-3-1-4-15(14)12-19/h5-8,14-15H,1-4,9-12H2,(H2,18,20)

> <INCHI_KEY>
MRNMYWNBLVJWKG-UHFFFAOYSA-N

> <FORMULA>
C17H24N2O2

> <MOLECULAR_WEIGHT>
288.391

> <EXACT_MASS>
288.183778021

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.998947915243744

> <JCHEM_AVERAGE_POLARIZABILITY>
33.20679430084171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-{octahydrocyclopenta[c]pyrrol-2-yl}propoxy)benzamide

> <JCHEM_LOGP>
1.8614049876666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.619190768617957

> <JCHEM_PKA_STRONGEST_BASIC>
9.977476615212508

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
83.76709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-{hexahydro-1H-cyclopenta[c]pyrrol-2-yl}propoxy)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16893

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
S-38093

> <SYNONYMS>
S 38093; S-38093 free base

$$$$