70386230
  -OEChem-04262403182D

 88 87  0     1  0  0  0  0  0999 V2000
    9.4657    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3317    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   11.4300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   11.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292   11.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   11.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613   11.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273   10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   11.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933   11.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594   10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1254   11.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5996    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5996    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5996    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5996    6.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7336    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4657    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4657    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   11.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4657    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647   10.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617   10.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957   11.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987   11.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278   11.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307   11.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326   10.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297   10.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967   10.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938   10.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637   11.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666   11.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598   11.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628   11.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006   10.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   10.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288   10.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9258   10.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   11.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   11.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7919   11.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9948   11.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   10.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   10.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8608   10.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6579   10.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   11.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   11.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4354   10.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623   11.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8154   11.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8117    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2102    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1776    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5576    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5996    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   12.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236    6.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   12.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  1 86  1  0  0  0  0
  2 34  2  0  0  0  0
  3 35  2  0  0  0  0
  4 35  1  0  0  0  0
  4 87  1  0  0  0  0
  4 88  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  9  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 12  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 13  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 14  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 15  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 16  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 17  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 18  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 19  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 22  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 67  1  0  0  0  0
 21 23  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 22 32  2  3  0  0  0
 22 70  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 77  1  0  0  0  0
 28 30  1  0  0  0  0
 28 78  1  0  0  0  0
 29 31  2  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 35  1  0  0  0  0
 32 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70386230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
438

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADQCBmAAyCIBAAgCIAiHSGACCAAAgAAAIiAEAAMgIIDKAFRCAYAAk0AEIiYeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-isobutylphenyl)propanoic acid;octadec-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-methylpropyl)phenyl]propanoic acid;2-octadecenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide

> <PUBCHEM_IUPAC_NAME>
2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-isobutylphenyl)propionic acid;octadec-2-enamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H35NO.C13H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h16-17H,2-15H2,1H3,(H2,19,20);4-7,9-10H,8H2,1-3H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
CGXMJZBRVXWBHE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
487.40254455

> <PUBCHEM_MOLECULAR_FORMULA>
C31H53NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
487.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC=CC(=O)N.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC=CC(=O)N.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
80.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.40254455

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  32  1
23  28  8
23  29  8
26  30  8
26  31  8
27  33  3
28  30  8
29  31  8

$$$$