126149
  -OEChem-04292400352D

 73 78  0     1  0  0  0  0  0999 V2000
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    2.6318   -3.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9057    1.4884    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2397    1.0093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0418   -0.0656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3737    1.5093    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6367    0.8422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1057    1.5093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4469   -0.9131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0305    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    2.5093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3737    2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162   -0.8137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2397    3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997    3.0439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9997    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091   -1.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9057    2.5301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9942    0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894   -2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -2.6669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8369    3.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8369    0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9881    4.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807    1.4668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7807    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6448    0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0594   -1.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018   -0.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5990   -2.6038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2305    3.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4323    3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4323    0.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1805    0.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  2  0  0  0  0
 24  2  1  6  0  0  0
  2 70  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
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  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  1  0  0  0
  6  7  1  0  0  0  0
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  7 15  1  0  0  0  0
  7 34  1  6  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  6  0  0  0
  9 13  1  0  0  0  0
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  9 21  1  6  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  6  0  0  0
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 13 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 41  1  1  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  1  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 23  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 25  1  0  0  0  0
 19 51  1  1  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 29  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 28  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  6  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126149

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
707

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYAAAAA8eMECAAAAAGDwAAAAHgAACAAADzzhgAYCAAMAAgAIAIAQAAAAAAAAAAAAAAEIAAAAEBIAgAAEQAAEAACAAAGayPCPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,6S,9S,10R,11R,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,6S,9S,10R,11R,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>,6<I>S</I>,9<I>S</I>,10<I>R</I>,11<I>R</I>,15<I>S</I>,18<I>S</I>,20<I>S</I>,23<I>R</I>,24<I>S</I>)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,24</SUP>.0<SUP>18,23</SUP>]pentacosan-17-one

> <PUBCHEM_IUPAC_NAME>
(1R,2S,6S,9S,10R,11R,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,6S,9S,10R,11R,15S,18S,20S,23R,24S)-6,10,23-trimethyl-20-oxidanyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,6S,9S,10R,11R,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-25,29H,4-14H2,1-3H3/t15-,16+,17-,18-,19?,20+,21-,22+,23-,24+,25-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MWBJDDYEYGDWCZ-HGCWAZHVSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
413.329379614

> <PUBCHEM_MOLECULAR_FORMULA>
C27H43NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
413.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC[C@H]2[C@@H]([C@@H]3CCC4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.329379614

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  38  6
13  41  5
16  27  5
19  51  5
24  2  6
28  30  6
4  31  5
5  32  5
6  12  3
7  34  6
8  35  6
9  21  6

$$$$
