5460546
  -OEChem-04292400042D

 44 47  0     1  0  0  0  0  0999 V2000
    2.0000    1.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141   -1.5842    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7702    1.4920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.5427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3961   -0.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3961    0.9573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3270   -0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434    0.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9742    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062   -0.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121   -2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423   -2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323    0.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212    1.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    0.0024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9187    0.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393    0.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1982    1.5264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    0.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9178   -0.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107    0.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    1.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    1.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5277   -2.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242   -1.4803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0111   -2.5848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094   -2.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    1.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    2.1452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    1.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386   -1.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018   -2.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461   -2.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    2.1119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  4  2  1  6  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  6  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  6  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  6  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5460546

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8QIEAAAAQAACwAAAAHgAQAAAADYjBgAQCAAPAAACIAiVSUACAAAAgAAAICAAIAEgIAAIAgAAEAAAAlACIgYMQgMAOgAAAAAAAAACAAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,9<I>S</I>,10<I>R</I>,16<I>R</I>)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.0<SUP>1,10</SUP>.0<SUP>2,7</SUP>]heptadeca-2(7),3-dien-5-one

> <PUBCHEM_IUPAC_NAME>
(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SIQKNJDHWYZFFT-IPJQOSJUSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
272.188863393

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
272.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.188863393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  14  8
11  18  8
18  19  8
19  20  8
4  2  6
3  14  8
3  20  8
5  21  6
6  22  6
8  16  6

$$$$
