NMPC 1349-Octadecanoic acid ethyl ester (Stearic acid ethyl ester) (Ethyl octadecanoate) (8122)
 OpenBabel01112406413D

 62 61  0  0  0  0  0  0  0  0999 V2000
    1.1233   -0.6101   -0.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -2.0048    1.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847    3.5891   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548    3.5469   -2.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8419    4.9031   -2.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277    3.6776   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736    6.1172   -2.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980    2.5238   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502    6.0660   -4.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    1.1655   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3773    6.0378   -4.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    1.1081   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0399    7.2892   -3.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    1.2688    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6481    8.5782   -4.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    0.0900    1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9940    8.5740   -6.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -1.2669    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4849    8.4066   -6.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -1.3678    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351   -0.3769   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634    0.8801   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154    3.4290   -3.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153    2.7509   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222    4.3408   -3.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039    2.6190   -3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9345    4.8482   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5538    5.0370   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    4.6272   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    3.7401   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7219    7.0319   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813    6.1969   -2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907    2.4971   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728    2.7097    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4367    6.9211   -4.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375    5.1870   -4.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    0.9409   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    0.3761   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6553    5.9079   -5.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7835    5.1532   -4.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    1.8820   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    0.1712   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1268    7.1594   -3.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7897    7.3935   -2.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    2.1939    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485    1.4119    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1465    9.4239   -4.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5729    8.7615   -4.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962    0.0555    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    0.2778    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6597    9.5184   -6.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441    7.7831   -6.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -1.5017   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411   -2.0558    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0491    9.2002   -5.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6989    8.4514   -7.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8514    7.4426   -6.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -0.2302    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -1.2381   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.7521   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414    1.0659   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    0.7985   -1.9317 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 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
8122

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
226

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl octadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl octadecanoate

>  <PUBCHEM_IUPAC_NAME>
ethyl octadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl octadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MVLVMROFTAUDAG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.9

>  <PUBCHEM_EXACT_MASS>
312.302830514

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H40O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
312.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.302830514

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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

$$$$
