NMPC 1095-Heptacosan-1-ol (74822)
 OpenBabel01112405403D

 84 83  0  0  0  0  0  0  0  0999 V2000
    0.5384   -0.4264    0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0293    8.3453   -6.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042    6.9486   -7.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609    8.3707   -6.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882    5.9177   -5.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1071    7.9986   -8.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4918    6.2668   -4.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    8.9846   -9.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623    6.2838   -4.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950   10.4069   -8.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    4.9157   -4.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6231   10.4881   -8.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    3.8375   -3.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2146   10.0989  -10.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    4.1457   -2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7474   11.0419  -11.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    4.1924   -2.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1820   12.4884  -11.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    2.8568   -2.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7049   12.6254  -10.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065    1.7073   -1.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4092   12.2163  -12.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    1.9112   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0303   13.0937  -13.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    1.9780   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492   14.5760  -13.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    0.7371   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8333   14.8210  -12.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6107    9.0739   -7.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6637    8.6835   -5.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122    6.6392   -8.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119    6.9742   -7.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077    9.3580   -6.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779    7.6935   -5.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    5.8425   -5.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602    4.9199   -6.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    7.9588   -8.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175    6.9822   -8.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    7.2350   -4.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9105    5.5568   -3.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9568    8.6504  -10.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5273    8.9766   -9.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    7.0411   -5.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372    6.6113   -3.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657   11.0980   -9.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7041   10.7618   -7.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    4.6173   -5.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    4.9771   -4.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9304   11.4958   -8.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0463    9.8432   -8.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    3.7313   -3.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869    2.8608   -4.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3060   10.0825  -10.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    9.0697  -10.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    5.0991   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432    3.4028   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263   10.6828  -12.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6579   11.0089  -11.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    4.9828   -2.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    4.4862   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7771   13.1319  -11.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7341   12.8664  -10.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    2.6026   -3.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485    2.9616   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9569   13.6586  -10.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0982   12.0255  -10.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918    1.5817   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    0.7704   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4927   12.2427  -12.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1888   11.1711  -12.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893    2.8259    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    1.0977    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5543   12.7232  -14.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9609   12.9866  -13.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956    2.8649   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    2.1058    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0305   15.1280  -14.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7734   14.9887  -12.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    0.5881   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.8405   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4276   14.4133  -13.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0307   15.8930  -12.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1765   14.3661  -12.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -0.5876   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 84  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  9  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 10  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 11  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 12  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 13  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 14  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 15  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 16  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 17  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 18  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 19  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 20  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 21  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 22  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 23  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 24  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 25  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 26  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 27  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 28  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 79  1  0  0  0  0
 27 80  1  0  0  0  0
 28 81  1  0  0  0  0
 28 82  1  0  0  0  0
 28 83  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
74822

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
251

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
heptacosan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
1-heptacosanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
heptacosan-1-ol

>  <PUBCHEM_IUPAC_NAME>
heptacosan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptacosan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptacosan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h28H,2-27H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ULCZGKYHRYJXAU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
13.3

>  <PUBCHEM_EXACT_MASS>
396.433116406

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H56O

>  <PUBCHEM_MOLECULAR_WEIGHT>
396.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.433116406

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <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

$$$$
