4062
  -OEChem-02052009123D

 40 41  0     1  0  0  0  0  0999 V2000
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   -2.8530    0.8984    0.4377 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.4549   -0.0892   -0.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    0.0247   -0.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3428   -1.4477   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660   -1.6334   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100   -0.6993   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234    0.7468   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    0.1157    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    2.3124    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -0.0793   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    1.1114   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -1.2604    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238    1.1211   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587   -1.2506    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    2.3927   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -2.5518    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776   -0.0598    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    0.3486   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -1.8313    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -2.0622   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -2.6737   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049   -1.4206   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7164   -0.7748   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835   -1.0077    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2824    1.0938   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9117    1.3666    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    2.6633   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    2.5097    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    2.9368    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -0.4277   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993    2.0399   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -2.1613    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    2.7009    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    3.2058   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    2.2817   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -2.5009    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -2.7828   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -3.3913    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -0.0522    0.3962 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 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
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 15 33  1  0  0  0  0
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 18 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00961

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)

> <INCHI_KEY>
INWLQCZOYSRPNW-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O

> <MOLECULAR_WEIGHT>
246.348

> <EXACT_MASS>
246.173213336

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000070054547774

> <JCHEM_AVERAGE_POLARIZABILITY>
28.607636461247033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
3.191619869666667

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623901615091176

> <JCHEM_PKA_STRONGEST_BASIC>
7.253864226422996

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
76.31970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mepivacaine

> <JCHEM_VEBER_RULE>
1

$$$$