NMPC 1348-Octadecanoic acid butyl ester (31278)
 OpenBabel01112406403D

 68 67  0  0  0  0  0  0  0  0999 V2000
    1.1402   -0.4128   -0.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -2.4529    0.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808    4.3045   -1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    4.2375   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8359    5.3547   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316    3.8760    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658    6.7696   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215    2.4979    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8406    7.2130   -2.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    1.3708   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3677    7.2228   -2.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    1.3045   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0375    8.1950   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    0.9570    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6443    9.6583   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -0.4884    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9865   10.1685   -2.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -1.5363    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4769   10.0960   -3.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -1.5450    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.2687   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    1.1644   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517    2.2632    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    2.0177    1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6057    4.5058   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7183    3.3294   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    5.1909   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    3.5166   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9287    5.2953   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486    5.1269    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    4.6269    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    3.9288    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148    7.4659    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    6.8376   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151    2.4611    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166    2.3360    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4286    8.2026   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4247    6.5583   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    1.4976   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    0.4183   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6422    7.4589   -3.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7721    6.2191   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    2.2534   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674    0.5878   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1227    8.0834   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7923    7.9331   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    1.6330    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361    1.1459    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1449   10.2855   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5681    9.7944   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   -0.6361    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -0.6493    2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6531   11.2081   -3.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4351    9.6075   -3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -1.4257   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -2.5224    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0437   10.6606   -2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6909   10.5163   -4.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8410    9.0638   -3.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443   -0.5449    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -0.9496   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    1.1907   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    1.4255   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021    3.2093    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723    2.4208    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408    1.8894    1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    2.8725    2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    1.1325    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  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 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 21 22  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 23  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
31278

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
250

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
butyl octadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid butyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
butyl octadecanoate

>  <PUBCHEM_IUPAC_NAME>
butyl octadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butyl octadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid butyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ULBTUVJTXULMLP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
9.8

>  <PUBCHEM_EXACT_MASS>
340.334130642

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H44O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
340.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.334130642

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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

$$$$
