NMPC 955-Decyldecanoate (74247)
 OpenBabel01112405033D

 62 61  0  0  0  0  0  0  0  0999 V2000
    1.8583   -0.3163   -0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    1.7964    0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -4.3775    1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560   -3.3895    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -5.6949    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -1.6327    3.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -2.6128    4.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -3.1920   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -5.5814    2.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -0.2290    3.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -2.7022    5.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -2.5247   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475   -5.0769    3.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -0.1050    2.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -3.2598    5.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    0.1585    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764   -1.0317   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991   -5.8100    4.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -4.6106    4.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787    0.6546    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -7.3222    4.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -5.7641    5.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -3.8807    2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -4.5743    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -3.6466    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -2.4338    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -6.3709    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -6.1553    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -1.5113    3.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356   -2.1109    2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -3.6185    3.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -2.4189    4.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997   -4.1747   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -2.5998   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437   -6.5672    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028   -4.9216    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    0.1526    4.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    0.4448    2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -3.3506    6.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256   -1.7142    6.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -3.0889    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760   -2.6341   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   -5.1290    4.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854   -4.0099    3.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -0.9692    3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    0.7453    3.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -3.3504    6.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -2.5225    5.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -0.6919    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    0.9236    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -0.8993    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -0.5834   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -5.4456    5.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -5.5362    4.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -4.8758    4.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -4.5183    3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753   -7.6321    4.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -7.7558    5.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -7.7536    3.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -5.8021    6.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010   -6.7120    5.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -5.6770    5.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 18  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 20  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 21  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 22  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
74247

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
226

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
decyl decanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
decanoic acid decyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
decyl decanoate

>  <PUBCHEM_IUPAC_NAME>
decyl decanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
decyl decanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
capric acid decyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H40O2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XAKXZZPEUKNHMA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.7

>  <PUBCHEM_EXACT_MASS>
312.302830514

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H40O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
312.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCOC(=O)CCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCOC(=O)CCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.302830514

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
