72949747
  -OEChem-04262413272D

 48 52  0     1  0  0  0  0  0999 V2000
    2.9176    0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   -3.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8000   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2632   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2632   -2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070   -1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070   -2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -3.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -3.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -2.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.6282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    0.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561   -3.4304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7427   -0.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7427   -2.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    4.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    4.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    3.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
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 13 36  1  0  0  0  0
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 17 19  1  0  0  0  0
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 23 41  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 46  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
72949747

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
815

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIECAAAAAACBQAAAHgAQAAAADQyBmAIyBoLABACIAqRSQAACCAAkIAAIiAGGCMgMJjKEtTuEMSAk0BGIqceZy/CuoAAAAAAQAABAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzo[b]acridine-1,6,11-trione

> <PUBCHEM_IUPAC_CAS_NAME>
12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzo[b]acridine-1,6,11-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2<I>H</I>-benzo[b]acridine-1,6,11-trione

> <PUBCHEM_IUPAC_NAME>
12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzo[b]acridine-1,6,11-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzo[b]acridine-1,6,11-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
12-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benz[b]acridine-1,6,11-trione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19NO4/c1-29-14-11-9-13(10-12-14)19-20-17(7-4-8-18(20)26)25-22-21(19)23(27)15-5-2-3-6-16(15)24(22)28/h2-3,5-6,9-12,19,25H,4,7-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OXAPRXMECLXEOV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
385.13140809

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2C3=C(CCCC3=O)NC4=C2C(=O)C5=CC=CC=C5C4=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2C3=C(CCCC3=O)NC4=C2C(=O)C5=CC=CC=C5C4=O

> <PUBCHEM_CACTVS_TPSA>
72.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.13140809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  20  8
15  21  8
18  19  8
18  22  8
19  23  8
20  24  8
21  25  8
22  27  8
23  28  8
24  26  8
25  26  8
27  28  8
6  15  3

$$$$