4469805
  -OEChem-05132411432D

 40 42  0     0  0  0  0  0  0999 V2000
    7.6995    0.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.2112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -3.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2993    2.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315    3.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    0.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    0.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -2.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6139   -1.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317   -3.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136   -3.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103   -2.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    2.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027    1.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389    3.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9060    2.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8241    3.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4469805

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABwAAAHgAAAAAADAyhngYyhpMMFACoA6RyRAKCiCAnICAI2CH+TNgMJnrEtb+GOajmwBHI6ce//QsegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione

> <PUBCHEM_IUPAC_CAS_NAME>
5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione

> <PUBCHEM_IUPAC_NAME>
5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
JRPJCFILHCLEJI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
311.11575802

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
311.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(N1C)C(=O)C=C(C2=O)OC)COC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=C(N1C)C(=O)C=C(C2=O)OC)COC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.11575802

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
17  18  8
17  19  8
18  21  8
19  22  8
21  23  8
22  23  8
5  8  8
5  9  8
6  7  8
6  9  8
7  8  8

$$$$