NMPC 700-butyl tetradecyl ester (6423452)
 OpenBabel01112403303D

 72 72  0  0  0  0  0  0  0  0999 V2000
    0.9422    0.6292   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -3.5470   -0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    0.5605    1.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605   -2.6531    2.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -2.2403   -5.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -3.6919   -5.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929   -2.0314   -5.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   -4.6608   -6.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -2.4220   -4.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961   -4.4003   -8.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196   -1.6601   -3.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148   -4.6006   -8.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -0.2117   -3.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927   -6.0143   -7.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -0.0281   -2.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -7.1306   -8.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -0.3513   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339   -6.9240  -10.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    0.1932    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -0.4393   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462   -1.7522    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -5.5134   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880    0.3512   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -4.9182    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372   -4.7715   -2.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -2.6777    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -2.2518   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -0.1817   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044   -1.4802   -1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863   -5.2042   -2.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -1.8300   -6.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -1.6623   -5.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616   -3.7278   -5.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -4.0525   -4.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156   -2.5901   -6.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949   -0.9772   -6.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -5.6870   -6.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -4.6127   -6.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -3.4971   -4.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -2.2589   -4.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -5.0507   -8.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -3.3793   -8.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -1.6641   -3.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -2.2174   -2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367   -4.3502   -9.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -3.8826   -7.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    0.1645   -4.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.4327   -2.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7790   -6.0587   -8.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352   -6.2049   -6.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -0.6384   -2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040    1.0226   -2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992   -8.0833   -8.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -7.2248   -8.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -1.3762   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -0.2624   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1791   -6.8279  -10.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -7.7731  -10.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976   -6.0260  -10.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -6.5781   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -5.4202   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    1.3822   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -4.9521   -3.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -3.6915   -2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435   -4.9768    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -5.4725    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473   -3.2628   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    0.4182   -2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -1.8978   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -6.0450   -3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748   -4.3949   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424   -5.4802   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 15  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 28  1  0  0  0  0
 23 62  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 30  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 27 29  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  2  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
6423452

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
435

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
O1-butyl O2-tetradecyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-dicarboxylic acid O1-butyl ester O2-tetradecyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>O</I>-butyl 2-<I>O</I>-tetradecyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_NAME>
1-O-butyl 2-O-tetradecyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O1-butyl O2-tetradecyl benzene-1,2-dicarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,2-dicarboxylic acid O1-butyl ester O2-myristyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H42O4/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-30-26(28)24-20-17-16-19-23(24)25(27)29-21-6-4-2/h16-17,19-20H,3-15,18,21-22H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UBKBKYQIPBPYHZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
10.1

>  <PUBCHEM_EXACT_MASS>
418.30830982

>  <PUBCHEM_MOLECULAR_FORMULA>
C26H42O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
418.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.30830982

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
20  21  8
20  23  8
21  27  8
23  28  8
27  29  8
28  29  8

$$$$
