92253
  -OEChem-10051719273D

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   -2.3134    0.5416    0.1260 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.2097    0.4591   -0.5542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    1.1383   -0.3928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9730    2.6365   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    1.2545   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943    3.3966   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    2.7426   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267   -0.8810   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    0.4674    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057   -1.4708    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -2.9478    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -0.0821   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1071   -3.5516    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504    0.7184    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532   -1.4039   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091    0.1848    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -1.9373   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    2.1443    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263   -2.2803   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -1.1430    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    0.9961   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    3.0648   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    2.7882    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220    0.9055    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906    1.1294   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    3.3990   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461    4.4415   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218    2.8729    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402    3.2421   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -1.4590    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -1.0170   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093   -0.9926   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -1.3555    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -3.5081    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -3.0604   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    0.9950   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1902   -4.6087    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -3.4826    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0063   -3.0385    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826    0.7891    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -2.9701   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    2.2044    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    2.6448    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517    2.7062   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -2.4630   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -1.8179   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -3.2541   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699   -1.5586    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01002

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1

> <INCHI_KEY>
LEBVLXFERQHONN-INIZCTEOSA-N

> <FORMULA>
C18H28N2O

> <MOLECULAR_WEIGHT>
288.4277

> <EXACT_MASS>
288.220163528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9097361875100665

> <JCHEM_AVERAGE_POLARIZABILITY>
34.428863657410304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.515518884333334

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623539229353204

> <JCHEM_PKA_STRONGEST_BASIC>
8.003403055870814

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
90.19330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$