11380684
  -OEChem-07282217273D

 45 47  0     1  0  0  0  0  0999 V2000
    1.1212   -0.3810    1.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9784    1.1782   -0.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056    0.5571    0.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547   -1.1077   -0.7854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0860   -0.6314   -1.2227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7111    0.7012   -0.7575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7243   -1.7179   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6858    0.3333    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822   -0.4540   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    1.5481   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1989   -1.0019    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769    1.1386    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664    0.0710    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315    0.6548    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -0.2710    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   -1.4197    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    0.9882    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -1.3076    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    1.1004    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610   -0.0475   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422    0.0687   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844   -0.8326   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2442    1.2119   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5922   -2.1364   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   -2.5471   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7533    1.0954    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6903    0.2061   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -1.4014   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -0.0960   -1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    2.1765   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697    2.2027    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3721   -0.8605    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9907   -1.5532    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    1.9207    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622    1.6142   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -0.7360   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -0.4044    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    1.0933   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    1.4362    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -2.4023    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    1.9058    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238   -2.2400   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    2.0930   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7992   -2.0478   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -1.0536   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 21  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 21  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
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 11 33  1  0  0  0  0
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 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16893

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MRNMYWNBLVJWKG-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$