NMPC 1404-Phthalic acid, di(oct-3-yl)ester (15764573)
 OpenBabel01112406493D

 66 66  0  0  1  0  0  0  0  0999 V2000
    1.0034   -0.1114    0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556   -1.6281   -2.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -0.9069    1.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -2.0061   -1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    1.9460   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -0.5293   -5.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    0.4155   -0.8274 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3747   -1.2843   -4.0956 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1395    2.9048   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238    0.9459   -5.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    2.7232   -2.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    1.9440   -4.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -0.2706   -2.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8399   -0.8922   -3.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    3.4934   -3.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4732    2.9894   -6.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -1.7059   -2.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6346   -1.9448   -3.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    4.9780   -3.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473    3.8911   -6.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -0.2768    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -1.2048   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    0.5394   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517    0.1481   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    1.7315    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9557    1.0765   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787    2.6346    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    2.3147   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    2.1560   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    2.2462    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746   -0.6328   -6.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658   -1.0731   -5.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.0751   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753   -2.2834   -4.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    3.9260   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080    2.8627   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820    1.1908   -5.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    1.0487   -4.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    3.0581   -2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    1.6751   -2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    2.5062   -4.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449    1.4270   -4.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    0.2810   -2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -0.2971   -2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313   -0.7257   -4.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9585    0.0338   -3.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    3.0979   -4.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    3.3428   -3.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424    3.6249   -5.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    2.5043   -7.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297   -1.7360   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -2.1489   -3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -2.3246   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8693   -2.7926   -3.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5847   -1.5134   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0978   -2.3084   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    5.1347   -3.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    5.4852   -4.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    5.4554   -2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    4.3183   -5.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    4.7087   -6.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    3.3406   -6.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    1.9797    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.8723   -2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646    3.5922    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    3.0211   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
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  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  1  0  0  0
  8 14  1  0  0  0  0
  8 34  1  6  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 28 66  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
15764573

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
394

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADBSgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
bis(1-ethylhexyl) benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-dicarboxylic acid dioctan-3-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
dioctan-3-yl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_NAME>
dioctan-3-yl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dioctan-3-yl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,2-dicarboxylic acid bis(1-ethylhexyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H38O4/c1-5-9-11-15-19(7-3)27-23(25)21-17-13-14-18-22(21)24(26)28-20(8-4)16-12-10-6-2/h13-14,17-20H,5-12,15-16H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JDFWAYHAYKODRR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
7.8

>  <PUBCHEM_EXACT_MASS>
390.27700969

>  <PUBCHEM_MOLECULAR_FORMULA>
C24H38O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
390.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(CC)OC(=O)C1=CC=CC=C1C(=O)OC(CC)CCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(CC)OC(=O)C1=CC=CC=C1C(=O)OC(CC)CCCCC

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.27700969

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
7  13  3
8  14  3

$$$$
