NMPC 1453-Rhodopin (5365880)
 OpenBabel01112406513D

 99 98  0  0  0  0  0  0  0  0999 V2000
    0.8232   -0.0051    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -0.3098   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666    0.7675   -2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    0.7503   -2.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -0.4167   -3.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -1.7727   -1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -0.1806   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -0.8045   -4.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -1.1058   -5.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -0.9337   -4.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -1.2806   -6.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267   -1.3064   -6.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -1.5985   -7.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2678   -4.9551  -23.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0471   -6.2884  -23.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7067   -4.5602  -22.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   -1.6053   -7.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -1.8188   -8.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3333   -6.2555  -23.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5922   -6.2280  -23.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7184   -4.0797  -21.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3800   -4.5949  -22.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -2.0935  -10.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7607   -6.0524  -22.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9284   -6.3343  -24.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8360   -4.2914  -20.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -2.2961  -11.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5427   -4.2346  -20.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0704   -3.9461  -19.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -2.5750  -12.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0716   -3.7126  -18.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7424   -3.8917  -18.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -2.7728  -13.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -2.6471  -12.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2127   -3.6154  -17.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -3.2640  -15.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218   -3.5444  -17.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -2.9173  -14.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000   -3.2222  -15.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899   -2.9579  -14.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4021   -3.0256  -14.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    0.8551   -2.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    1.7370   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    1.6636   -2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    0.8724   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -0.1157   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707   -1.3162   -2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -2.4242   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876   -2.1118   -2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -1.9709   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -0.8658   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    0.8293   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7887   -0.1009    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -2.1038   -5.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -0.3611   -6.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152   -1.0989   -5.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -0.7826   -4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -1.5011   -6.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.4176   -7.0959  -23.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9855   -1.4066   -6.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900   -1.7919   -8.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2005   -6.2333  -21.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8866   -4.8510  -20.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3879   -3.1618  -20.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.5276   -7.2632  -25.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
5365880

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1140

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgIAAIAAQAAQAAEgAAIgAOAwEAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-2-dotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>,8<I>E</I>,10<I>E</I>,12<I>E</I>,14<I>E</I>,16<I>E</I>,18<I>E</I>,20<I>E</I>,22<I>E</I>,24<I>E</I>,26<I>E</I>)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol

>  <PUBCHEM_IUPAC_NAME>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+

>  <PUBCHEM_IUPAC_INCHIKEY>
CNYVJTJLUKKCGM-RGGGOQHISA-N

>  <PUBCHEM_XLOGP3_AA>
14.2

>  <PUBCHEM_EXACT_MASS>
554.448766469

>  <PUBCHEM_MOLECULAR_FORMULA>
C40H58O

>  <PUBCHEM_MOLECULAR_WEIGHT>
554.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O)C)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O)/C)/C)/C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.448766469

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
41

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
11

>  <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

$$$$
