60191573
  -OEChem-04262422342D

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    9.7922   -1.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4542    0.5017    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.0265   -1.7533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775   -2.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176   -0.4809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.4292    0.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
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  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  1  0  0  0
  9 29  1  0  0  0  0
 10 16  1  6  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
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 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60191573

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAeIAAAAsQAAABYAAAACAAAAAHgAACAAADSjhgAYCAAMAAgCIACVSUACAAAAgAgAICAEIAEgIUBoAwQAUQAAGhgCIgYO+EQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,9R,10R,11R)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,9R,10R,11R)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,9<I>R</I>,10<I>R</I>,11<I>R</I>)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-<I>N</I>,<I>N</I>-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.0<SUP>2,7</SUP>]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_NAME>
(1S,9R,10R,11R)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,9R,10R,11R)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-N,N-dimethyl-6-oxidanylidene-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,9R,10R,11R)-12-(cyclopentylmethyl)-6-keto-N,N-dimethyl-10-methylol-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H29N3O3/c1-21(2)20(26)18-14(12-24)16-11-22-15(8-5-9-17(22)25)19(18)23(16)10-13-6-3-4-7-13/h5,8-9,13-14,16,18-19,24H,3-4,6-7,10-12H2,1-2H3/t14-,16-,18+,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HHOLGUUPOFXGLN-IAAVTCLWSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
359.22089180

> <PUBCHEM_MOLECULAR_FORMULA>
C20H29N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
359.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=O)C1C(C2CN3C(=O)C=CC=C3C1N2CC4CCCC4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=O)C=CC=C3[C@H]1N2CC4CCCC4)CO

> <PUBCHEM_CACTVS_TPSA>
64.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.22089180

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  16  6
13  21  8
21  23  8
22  24  8
23  24  8
5  13  8
5  22  8
7  27  6
8  28  5
9  15  5

$$$$