17866703
  -OEChem-05251323162D

 70 68  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
    6.5991    4.7400    0.0000 N   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
   11.7953    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273    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
   10.9292    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
    6.5991    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
   14.3933    1.5000    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
    7.4651    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
   15.2594    1.0000    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
    8.3312    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
   16.1254    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
    8.3312    4.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    1.9750    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
   13.1288    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9258    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
   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
    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
    6.2006    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
    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
   14.7919    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9948    1.9750    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
    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
    2.7365    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
   14.8608    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6579    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    2.1200    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
    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
   16.4354    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8154    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
    7.9326    4.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    4.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7532    4.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3732    5.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 59  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  1  0  0  0  0
  3 69  1  0  0  0  0
  3 70  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
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 10 39  1  0  0  0  0
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 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 16  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 17  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 18  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 19  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 20  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  2  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 21  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 25  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17866703

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQCCABAAgCIACDSCAAAAAAgAAAICIEAAAgAABIAgQAAQAAEkAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butan-1-amine;(E)-octadec-9-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-butanamine;(E)-9-octadecenoic acid

> <PUBCHEM_IUPAC_NAME>
butan-1-amine;(E)-octadec-9-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butan-1-amine;(E)-octadec-9-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butylamine;elaidic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O2.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-5H2,1H3/b10-9+;

> <PUBCHEM_IUPAC_INCHIKEY>
VSRHJGWIUVFJCJ-RRABGKBLSA-N

> <PUBCHEM_EXACT_MASS>
355.34503

> <PUBCHEM_MOLECULAR_FORMULA>
C22H45NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
355.5982

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)O.CCCCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCN

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.34503

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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

$$$$