3603557
  -OEChem-05201309042D

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    8.9802   -0.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.8798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -3.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3821   -2.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8462   -2.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    3.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4706    4.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246    4.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984    4.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    4.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    3.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    1.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -0.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -1.9302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1562   -1.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 26  1  0  0  0  0
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  5 17  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
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  9 37  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
3603557

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
821

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIECAAAAAACx9AAAHgAQAAAADwzBngY+zvLIFACoA7T3TACCiCAxIiAI2CE+7NgNJvLEsZuGOirk0BHK6UeYyfCfoACBQAASQABAAQKAACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxy-phenyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [4-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] ester

> <PUBCHEM_IUPAC_NAME>
[4-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxyphenyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(9,9-dimethyl-11-oxidanylidene-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxy-phenyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [4-(11-keto-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-12-yl)-2-methoxy-phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26N2O4/c1-15(30)33-22-10-7-16(12-23(22)32-4)24-25-17-6-5-11-28-18(17)8-9-19(25)29-20-13-27(2,3)14-21(31)26(20)24/h5-12,24,29H,13-14H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
WODUYBBJFUQHIG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
442.189257

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
442.50634

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=C(C=C(C=C1)C2C3=C(CC(CC3=O)(C)C)NC4=C2C5=C(C=C4)N=CC=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=C(C=C(C=C1)C2C3=C(CC(CC3=O)(C)C)NC4=C2C5=C(C=C4)N=CC=C5)OC

> <PUBCHEM_CACTVS_TPSA>
77.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.189257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  18  3
14  17  8
14  19  8
17  20  8
18  22  8
18  23  8
19  21  8
19  25  8
20  24  8
21  24  8
22  26  8
23  27  8
25  29  8
26  28  8
27  28  8
29  30  8
6  21  8
6  30  8

$$$$