1262928
  -OEChem-04262411092D

 49 53  0     0  0  0  0  0  0999 V2000
    5.5442    1.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -0.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    0.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421   -1.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903   -3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558   -3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    1.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    3.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    3.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    4.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -0.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -1.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857   -4.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    0.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    1.6058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865   -3.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260   -0.5036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    0.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101    0.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    1.6114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    0.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.3435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    2.6845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    2.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    4.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    4.3368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    5.1305    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 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  2  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1262928

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADBUAAAHgAQAAAADAzBmAQywIPAAACIAqVSUACCAAAlAgAIiIGIZMgIYDLAlbGUIQhglgDIyYcciMCOgAAAQAASAACAAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
14-methyl-16-(2-phenylethylamino)-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>
14-methyl-16-(2-phenylethylamino)-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>
14-methyl-16-(2-phenylethylamino)-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>
14-methyl-16-(2-phenylethylamino)-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>
14-methyl-16-(2-phenylethylamino)-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>
14-methyl-16-(phenethylamino)-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/C25H20N2O2/c1-27-20-13-7-12-19-21(20)22(17-10-5-6-11-18(17)24(19)28)23(25(27)29)26-15-14-16-8-3-2-4-9-16/h2-13,26H,14-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YJHFOXVMYAIICM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
380.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
380.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC3=C2C(=C(C1=O)NCCC4=CC=CC=C4)C5=CC=CC=C5C3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC3=C2C(=C(C1=O)NCCC4=CC=CC=C4)C5=CC=CC=C5C3=O

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  15  8
11  20  8
14  18  8
15  18  8
17  22  8
20  23  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
3  12  8
3  7  8
5  10  8
5  6  8
5  7  8
6  8  8
7  14  8
8  12  8
9  11  8
9  17  8

$$$$