2886781
  -OEChem-04192402582D

 45 49  0     1  0  0  0  0  0999 V2000
    2.9176    1.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564   -4.2109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.4434    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9061   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -4.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    0.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -2.0703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -2.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.1419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754   -1.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882   -2.9130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    1.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -2.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    3.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408   -4.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6144   -5.3734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    4.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 23  1  0  0  0  0
  2 44  1  0  0  0  0
  3 26  1  0  0  0  0
  3 45  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 35  1  0  0  0  0
  5 18  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2886781

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIECAAAAAACx9AAAHgAQCAAADCzBngQ8xvLIEgCoA7R3RACCgCAxIiAI2KE+7NgJJvrCkZOEcAlk0BHJ2Qe42POOoACBQAASQABAAQKAACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7<I>H</I>-benzo[a][4,7]phenanthrolin-9-one

> <PUBCHEM_IUPAC_NAME>
8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[3,4-bis(oxidanyl)phenyl]-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N2O3/c25-17-9-6-12(11-19(17)27)22-21-14(3-1-5-18(21)26)20-13-4-2-10-23-15(13)7-8-16(20)24-22/h2,4,6-11,22,24-25,27H,1,3,5H2

> <PUBCHEM_IUPAC_INCHIKEY>
LYTYFIQJQSOBMZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
358.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(C(NC3=C2C4=C(C=C3)N=CC=C4)C5=CC(=C(C=C5)O)O)C(=O)C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(C(NC3=C2C4=C(C=C3)N=CC=C4)C5=CC(=C(C=C5)O)O)C(=O)C1

> <PUBCHEM_CACTVS_TPSA>
82.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.13174244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  13  8
10  16  8
13  17  8
15  20  8
15  21  8
16  18  8
16  22  8
17  19  8
18  19  8
20  23  8
21  24  8
22  25  8
23  26  8
24  26  8
25  27  8
5  18  8
5  27  8
8  15  3

$$$$