10014180
  -OEChem-06272216133D

 37 38  0     1  0  0  0  0  0999 V2000
   -0.5917    0.3783   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    1.1127   -0.5471 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    0.0324    0.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    0.2101    0.2365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6051   -1.2137    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437   -1.2324    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966   -0.2361   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    1.1515   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    0.2207   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -0.0170    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -1.2353   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    1.1535    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   -1.2841   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    1.1048    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -2.5058   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    2.4744    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -0.1140   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.6004    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -1.8562    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -1.6516   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -0.9735    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626   -2.2403    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222   -0.5905   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973   -0.1809    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566    1.8248   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    1.5773    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    0.7864   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.2426    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756   -2.2248   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    2.0067    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -2.6681    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -2.4753   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -3.3773   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    3.2714    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    2.7592   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    2.4340    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067   -0.1519   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
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 16 34  1  0  0  0  0
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 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01742

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC(C)=C1NC(=O)[C@@H]1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1

> <INCHI_KEY>
SILRCGDPZGQJOQ-LBPRGKRZSA-N

> <FORMULA>
C14H20N2O

> <MOLECULAR_WEIGHT>
232.327

> <EXACT_MASS>
232.157563272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9737545189101713

> <JCHEM_AVERAGE_POLARIZABILITY>
26.828609463342406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-(2,6-dimethylphenyl)piperidine-2-carboxamide

> <JCHEM_LOGP>
2.8085719323333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.632812938293007

> <JCHEM_PKA_STRONGEST_BASIC>
8.56939890702977

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
71.02500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3'-hydroxyropivacaine

> <JCHEM_VEBER_RULE>
0

$$$$