712714
  -OEChem-05092409552D

 39 42  0     0  0  0  0  0  0999 V2000
    4.6660   -3.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    1.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    1.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814   -0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903   -2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    3.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -0.2394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857   -2.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449    1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.6439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865   -1.8439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.6653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    0.9963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    1.8424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101    2.0726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    2.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    3.1057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    3.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    3.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    2.4702    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 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 21  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 22  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
712714

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAADBQAAAHgAQAAAADAzBmAQywIPAAACIAqVSUACCAAAlAgAIiIGIZMgIYDLAlbGUIQhglgDIyYcciMCOgAAAQAASAACAAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
16-(ethylamino)-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-(ethylamino)-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-(ethylamino)-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-(ethylamino)-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-(ethylamino)-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-(ethylamino)-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/C19H16N2O2/c1-3-20-17-16-11-7-4-5-8-12(11)18(22)13-9-6-10-14(15(13)16)21(2)19(17)23/h4-10,20H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AVFQMEROHOFTEF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
304.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
304.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=C2C3=CC=CC=C3C(=O)C4=C2C(=CC=C4)N(C1=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=C2C3=CC=CC=C3C(=O)C4=C2C(=CC=C4)N(C1=O)C

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.121177757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  13  8
11  18  8
14  17  8
15  17  8
16  21  8
18  22  8
21  22  8
3  13  8
3  7  8
5  6  8
5  7  8
5  8  8
6  10  8
7  14  8
8  15  8
9  11  8
9  16  8

$$$$