1796110
  -OEChem-05042418392D

 45 48  0     0  0  0  0  0  0999 V2000
    5.5442    1.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    0.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    0.7758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814   -1.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903   -2.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    2.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    3.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    3.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449    0.4597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    1.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    2.3608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -0.9843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857   -3.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    2.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.1010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865   -2.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    0.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    1.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101    1.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.4102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    3.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    4.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711    4.0594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078    3.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 15  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  2  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 23  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1796110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAADBQAAAHgAQAAAADAzBmAQywIPAAACIAqVSUACCAAAlAgAIiIGIZMgIYDLAlbGUIQhglgDIyYcciMCOgAAAQAASAACAAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
16-(butylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

> <PUBCHEM_IUPAC_CAS_NAME>
16-(butylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
16-(butylamino)-14-methyl-14-azatetracyclo[7.7.1.0<SUP>2,7</SUP>.0<SUP>13,17</SUP>]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

> <PUBCHEM_IUPAC_NAME>
16-(butylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
16-(butylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
16-(butylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O2/c1-3-4-12-22-19-18-13-8-5-6-9-14(13)20(24)15-10-7-11-16(17(15)18)23(2)21(19)25/h5-11,22H,3-4,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XBTMSTNRBIQWHK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
332.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC1=C2C3=CC=CC=C3C(=O)C4=C2C(=CC=C4)N(C1=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC1=C2C3=CC=CC=C3C(=O)C4=C2C(=CC=C4)N(C1=O)C

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  8
11  21  8
15  19  8
16  19  8
18  23  8
21  24  8
23  24  8
3  12  8
3  7  8
5  6  8
5  8  8
6  10  8
6  7  8
7  15  8
8  12  8
9  11  8
9  18  8

$$$$