NMPC 1125-Hexanedioic acid, bis(2-ethylhexyl)ester (40468165)
 OpenBabel01112405503D

 68 67  0  0  1  0  0  0  0  0999 V2000
    1.8932    0.3369   -0.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -5.3317   -2.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -0.7060    1.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244   -4.9851   -2.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    0.1077   -2.9025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4978   -5.0536   -2.0610 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3239   -0.8399   -3.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086   -5.1956   -2.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    0.0271   -3.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934   -4.0408   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -0.5156   -3.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -6.4881   -3.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532   -0.1570   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -4.7476   -3.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    0.6521   -4.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -7.7754   -2.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -1.3808   -3.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -2.6001   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -2.7905    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -3.6541    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -1.2562    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994   -3.9424   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    0.4831   -6.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328   -7.9075   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -0.5547    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -4.7730   -2.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    1.1427   -3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -5.9912   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906   -0.9131   -4.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -1.8458   -3.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -5.1217   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995   -4.3471   -3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    0.4933   -4.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    0.6329   -2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -4.3766   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -4.0506   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -1.4096   -4.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274   -0.3102   -3.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859   -6.5310   -3.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -6.4461   -4.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -1.2152   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    0.3255   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -3.6911   -3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -5.2130   -4.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    0.7371   -5.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    1.5872   -4.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -8.6269   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -7.8703   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -1.9042   -4.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -1.3396   -3.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -1.9880   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -2.5050   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353   -1.9746   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -2.2190   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620   -3.1405   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047   -3.0313    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308   -4.6344    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -3.2371    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -0.9175   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023   -0.8542    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -4.6182   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347   -3.0545   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -0.4874   -6.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096    1.2616   -6.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    0.5689   -6.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3187   -7.8138   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -8.8838   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825   -7.1509   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  6  0  0  0
  5  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  1  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 17  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 18  1  0  0  0  0
 10 35  1  0  0  0  0
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 11 15  1  0  0  0  0
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 12 16  1  0  0  0  0
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 13 41  1  0  0  0  0
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 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 23  1  0  0  0  0
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 16 24  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 22  1  0  0  0  0
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 20 58  1  0  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
40468165

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
320

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
bis[(2S)-2-ethylhexyl] hexanedioate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexanedioic acid bis[(2S)-2-ethylhexyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
bis[(2<I>S</I>)-2-ethylhexyl] hexanedioate

>  <PUBCHEM_IUPAC_NAME>
bis[(2S)-2-ethylhexyl] hexanedioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis[(2S)-2-ethylhexyl] hexanedioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
adipic acid bis[(2S)-2-ethylhexyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3/t19-,20-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
SAOKZLXYCUGLFA-PMACEKPBSA-N

>  <PUBCHEM_XLOGP3_AA>
6.8

>  <PUBCHEM_EXACT_MASS>
370.30830982

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H42O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
370.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[C@H](CC)COC(=O)CCCCC(=O)OC[C@@H](CC)CCCC

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.30830982

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
5  7  5
6  8  5

$$$$
