91706
  -OEChem-04182409182D

 71 73  0     1  0  0  0  0  0999 V2000
    6.3770    5.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9747    2.7837    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.3572    0.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350    4.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537   -1.1071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5350    1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8011    3.7685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3384    0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747    1.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5953    1.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7762   -2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0350    4.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -0.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378   -1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398   -2.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9595    2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3623   -3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9485   -5.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3382   -0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1216   -2.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8518   -2.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8519    1.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5701    2.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0672    3.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    4.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2871    5.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    4.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2767   -4.6118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8571   -3.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 25  1  0  0  0  0
  2 65  1  0  0  0  0
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  3 24  1  0  0  0  0
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  9 33  1  0  0  0  0
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 21 45  1  0  0  0  0
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 32 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91706

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
701

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADyjhngY+wPPJkgCoAzV3VACCgCAxAiAI2aGoZJgKcPLA0fGUZAhklgDYyAeQ0PIPiAACAAQCAAAQAAQACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(10S,13S)-5-[(1R)-1,5-dimethyl-1-vinyl-hex-4-enyl]-13-(hydroxymethyl)-10-isopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
(10S,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(10<I>S</I>,13<I>S</I>)-5-[(3<I>R</I>)-3,7-dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.0<SUP>4,15</SUP>]pentadeca-1,4,6,8(15)-tetraen-11-one

> <PUBCHEM_IUPAC_NAME>
(10S,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(10S,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(10S,13S)-5-[(1R)-1,5-dimethyl-1-vinyl-hex-4-enyl]-10-isopropyl-9-methyl-13-methylol-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/t20-,25-,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KISDGNGREAJPQR-OICBGKIFSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
437.30422750

> <PUBCHEM_MOLECULAR_FORMULA>
C27H39N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
437.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1C(=O)NC(CC2=CNC3=C(C=CC(=C23)N1C)C(C)(CCC=C(C)C)C=C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C(C=CC(=C23)N1C)[C@](C)(CCC=C(C)C)C=C)CO

> <PUBCHEM_CACTVS_TPSA>
68.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.30422750

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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

> <PUBCHEM_BONDANNOTATIONS>
11  18  8
12  20  8
14  25  5
17  18  8
4  10  8
4  20  8
6  21  6
7  10  8
7  11  8
7  12  8
8  10  8
8  17  8
9  15  6

$$$$