67872999
  -OEChem-05072401552D

 65 64  0     0  0  0  0  0  0999 V2000
    6.8678   10.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.1078   10.6569    0.0000 N   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
    5.7331    1.5000    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
    6.5991    1.0000    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
    7.4651    1.5000    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
    4.6078   12.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6078   12.1958    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
    9.1972    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.0000    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
    9.1972    2.5000    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
   10.0632    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.5000    0.0000 C   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
    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
    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
    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
    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
    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
    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
    4.6726   12.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   12.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   11.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887   10.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142   12.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429   12.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7206    6.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1191    5.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   10.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417    6.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432    7.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    8.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    6.9631    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
  1 19  2  0  0  0  0
  2 23  1  0  0  0  0
  2 65  1  0  0  0  0
  3 23  2  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 54  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 15  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 23  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 19  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 21  2  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 24  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 20 26  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 22  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 24 25  2  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67872999

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
337

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQCCALAAgCIACHSGAAAAAAgAAAICIEIAAgAABIAgQAEQAAElgCIAAOMyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid;pyrrolidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid;2-pyrrolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoic acid;pyrrolidin-2-one

> <PUBCHEM_IUPAC_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid;pyrrolidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid;pyrrolidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid;2-pyrrolidone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O2.C4H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-4-2-1-3-5-4/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-3H2,(H,5,6)/b7-6-,10-9-;

> <PUBCHEM_IUPAC_INCHIKEY>
ZSTGMHWSYUGSOU-NBTZWHCOSA-N

> <PUBCHEM_EXACT_MASS>
365.29299411

> <PUBCHEM_MOLECULAR_FORMULA>
C22H39NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
365.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)O.C1CC(=O)NC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.C1CC(=O)NC1

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.29299411

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$