70503586
  -OEChem-05112408142D

 55 54  0     0  0  0  0  0  0999 V2000
    0.5369    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    4.7440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0926    5.7440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    4.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0926    4.7440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3855    4.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    6.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    5.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3855    6.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9713    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482    7.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    5.9813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228    7.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 52  1  0  0  0  0
  2 21  2  0  0  0  0
  3  5  1  0  0  0  0
  3 23  2  3  0  0  0
  4  6  2  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  3  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70503586

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
302

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAHgAICAAACADBgAQCCAAAAgCqADD3SAAAAAAAAgAIAAEQABAAABIAAQAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z)-pentazocine;tetradecanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-pentazocine;tetradecanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>)-pentazocine;tetradecanoic acid

> <PUBCHEM_IUPAC_NAME>
(3Z)-pentazocine;tetradecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z)-1,2,3,4,5-pentazocine;tetradecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
myristic acid;(3Z)-pentazocine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O2.C3H3N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-2-4-6-8-7-5-3-1/h2-13H2,1H3,(H,15,16);1-3H/b;2-1?,3-1?,4-2?,5-3?,6-4?,7-5?,8-6-,8-7?

> <PUBCHEM_IUPAC_INCHIKEY>
HRTUQHIJZADKGC-SSUVTAHKSA-N

> <PUBCHEM_EXACT_MASS>
337.24777525

> <PUBCHEM_MOLECULAR_FORMULA>
C17H31N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
337.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC(=O)O.C1=CN=NN=NN=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC(=O)O.C1=CN=N/N=N\N=C1

> <PUBCHEM_CACTVS_TPSA>
99.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.24777525

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  24  1
3  23  1

$$$$