NMPC 745-Chloroacetic acid, hexadecyl ester (543598)
 OpenBabel01112403353D

 56 55  0  0  1  0  0  0  0  0999 V2000
    1.5206   -0.0448    1.7036 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -2.2185   -0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -2.6203    1.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    1.0353   -2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    1.5767   -3.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.4120   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956    2.0008   -4.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -1.4477   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    3.0507   -3.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -1.6222   -1.3222 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7668    4.2978   -2.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    5.0114   -4.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -0.4778   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    5.4047   -5.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    6.3841   -4.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   -0.8877   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    7.7305   -4.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755   -1.7871   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    8.4642   -5.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -1.7862    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -0.3217    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.6439   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    1.1607   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    2.4311   -3.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    0.8403   -4.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -0.5403   -2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -0.6342   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    2.3843   -5.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    1.1249   -4.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692   -1.2588   -3.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258   -2.4149   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246    3.3264   -3.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    2.6138   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620   -2.4430   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651    4.9854   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    4.0391   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    5.8938   -3.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    4.3680   -4.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909   -0.0188   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    0.2997   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    5.8245   -6.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    4.5110   -5.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384    6.5502   -5.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    5.9380   -3.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5142    0.0271   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7740   -1.3701    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    8.3556   -3.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    7.5995   -3.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9135   -1.3389   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7640   -1.9397   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3150   -2.7704   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    8.5861   -6.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    9.4505   -5.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567    7.9216   -5.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    0.2880    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    0.0387    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  6  0  0  0
 11 12  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 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  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 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
543598

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
231

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIAAAAACBeggEICCAAABAAIAACQCAAAAAAAAAAAAAAAAQBAAAIAAAACAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-propyltridecyl 2-chloroacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-chloroacetic acid hexadecan-4-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
hexadecan-4-yl 2-chloroacetate

>  <PUBCHEM_IUPAC_NAME>
hexadecan-4-yl 2-chloroacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecan-4-yl 2-chloranylethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloroacetic acid 1-propyltridecyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H35ClO2/c1-3-5-6-7-8-9-10-11-12-13-15-17(14-4-2)21-18(20)16-19/h17H,3-16H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UHNOPVKDSAPUTC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.2

>  <PUBCHEM_EXACT_MASS>
318.2325580

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H35ClO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
318.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCC(CCC)OC(=O)CCl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC(CCC)OC(=O)CCl

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.2325580

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
10  13  3

$$$$
