NMPC 1364-Oxalic acid, allyl tridecyl ester (6420234)
 OpenBabel01112406423D

 54 53  0  0  0  0  0  0  0  0999 V2000
    1.7295    0.5797   -0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    1.3166    1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -1.5712    1.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682   -1.1410    0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123   -4.8751   -3.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -4.5225   -3.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523   -5.9873   -2.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -4.0689   -2.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157   -7.2972   -3.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -2.8735   -1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509   -7.8075   -4.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -1.5768   -2.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249   -8.0869   -4.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -0.9815   -2.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -9.1889   -3.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -0.1648   -1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350  -10.5240   -4.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    0.4310    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.8775    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -2.4933    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -2.3899    2.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -1.5074    2.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273   -5.1567   -4.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146   -3.9901   -3.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -5.3806   -4.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -3.7400   -4.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354   -6.1529   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -5.6709   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -4.8913   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -3.8444   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -8.0532   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386   -7.1630   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -3.0996   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -2.7421   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470   -8.7055   -4.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691   -7.0824   -5.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644   -1.7539   -3.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.8398   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155   -8.3615   -5.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184   -7.1724   -4.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -1.7461   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   -0.3054   -3.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7944   -9.2985   -4.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -8.9082   -2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -0.7875   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617    0.5557   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332  -10.8110   -5.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428  -11.3057   -3.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978  -10.4868   -3.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -2.3283    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723   -3.5074    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -3.0953    3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -1.4813    2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.7710    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  2  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
6420234

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
300

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAIAAAAAAAAIAABAAAABBAIAIQQCAAAEAAACIAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
O2-allyl O1-tridecyl oxalate

>  <PUBCHEM_IUPAC_CAS_NAME>
oxalic acid O2-prop-2-enyl ester O1-tridecyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>O</I>-prop-2-enyl 1-<I>O</I>-tridecyl oxalate

>  <PUBCHEM_IUPAC_NAME>
2-O-prop-2-enyl 1-O-tridecyl oxalate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O2-prop-2-enyl O1-tridecyl ethanedioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
oxalic acid O2-allyl ester O1-tridecyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-16-22-18(20)17(19)21-15-4-2/h4H,2-3,5-16H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ABOHRPBSLWQROV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
7.2

>  <PUBCHEM_EXACT_MASS>
312.23005950

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H32O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
312.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCOC(=O)C(=O)OCC=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCOC(=O)C(=O)OCC=C

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.23005950

>  <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

$$$$
