NMPC 1566-Tricosane (12534)
 OpenBabel01112407133D

 71 70  0  0  0  0  0  0  0  0999 V2000
    1.4344   -0.1208    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    1.3274    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -0.8082   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    2.2827   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -2.3137   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    2.1207   -2.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -3.0939   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    2.1074   -2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -2.9046   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    3.4945   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -3.3471   -1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    4.4860   -2.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -4.7940   -2.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    4.0053   -4.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -5.8281   -1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    3.8648   -4.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044   -5.9033   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    5.1816   -4.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -6.3892   -2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234    6.3035   -5.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451   -7.7728   -2.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221    5.9560   -6.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058   -8.8687   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -0.6735    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088   -0.1507    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    1.3340    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    1.7278    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.6042   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   -0.3947   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    3.3077   -0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    2.2036   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -2.6901   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -2.5056   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    2.9149   -2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.2130   -2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836   -4.1555   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -2.8143    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    1.6792   -2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    1.4256   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -3.4566    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -1.8552   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485    3.3952   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    3.9035   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -3.2092   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -2.6826   -2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    5.4478   -2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    4.6985   -2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -5.0242   -3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -4.8878   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097    4.6997   -5.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    3.0481   -4.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667   -6.8088   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -5.6119   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333    3.4380   -5.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    3.1333   -3.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695   -6.5642   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -4.9222   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9413    4.9893   -4.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778    5.5274   -3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743   -6.4037   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -5.6651   -3.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    7.2066   -5.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    6.5615   -5.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -8.0145   -3.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -7.7645   -3.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711    5.7298   -6.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220    6.7982   -7.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    5.0922   -6.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655   -8.9038   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261   -9.8429   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -8.7167   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  4  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  5  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 10  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 11  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 13  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 14  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 15  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 16  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 17  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 18  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 19  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 20  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 21  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 22  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 23  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
12534

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
165

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tricosane

>  <PUBCHEM_IUPAC_CAS_NAME>
tricosane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
tricosane

>  <PUBCHEM_IUPAC_NAME>
tricosane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tricosane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tricosane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FIGVVZUWCLSUEI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
12.1

>  <PUBCHEM_EXACT_MASS>
324.375601531

>  <PUBCHEM_MOLECULAR_FORMULA>
C23H48

>  <PUBCHEM_MOLECULAR_WEIGHT>
324.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.375601531

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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

$$$$
