650462
  -OEChem-04262423302D

 40 43  0     0  0  0  0  0  0999 V2000
    5.5442    1.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    3.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    0.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    0.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814   -1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903   -2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558   -2.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180    0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    1.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -0.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857   -3.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449    0.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865   -2.4958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    0.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    1.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101    1.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    1.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    2.4539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.4954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    2.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    3.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 24  1  0  0  0  0
  3 40  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 22  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 23  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
650462

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAADBQAAAHgAQCAAADAzhmAYywIPAAgCIAqVSUACCAAAlAgAIiIGIZMgKcDLAlbGUIQhglgDYyYcciMCOgAAAQAASAACAAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
16-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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/C19H16N2O3/c1-21-14-8-4-7-13-15(14)16(17(19(21)24)20-9-10-22)11-5-2-3-6-12(11)18(13)23/h2-8,20,22H,9-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JHRNUMVGSNJFOB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
320.11609238

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC3=C2C(=C(C1=O)NCCO)C4=CC=CC=C4C3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC3=C2C(=C(C1=O)NCCO)C4=CC=CC=C4C3=O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.11609238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  12  8
10  17  8
11  13  8
12  19  8
15  18  8
16  18  8
17  22  8
19  23  8
22  23  8
4  13  8
4  8  8
6  7  8
6  8  8
6  9  8
7  11  8
8  15  8
9  16  8

$$$$