11234789
  -OEChem-04232405032D

 40 43  0     0  0  0  0  0  0999 V2000
    3.7841    1.5346    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -0.9654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161   -1.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    3.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123    0.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520    0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    2.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421    2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0482    0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -2.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0482    1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349    2.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406   -2.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5839    1.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -1.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261    2.9376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    2.4007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -3.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0881   -0.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3183    0.8151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    1.0453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 22  1  0  0  0  0
  5 28  1  0  0  0  0
  6 20  2  0  0  0  0
  7 13  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  2  0  0  0  0
 17 20  1  0  0  0  0
 17 25  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 29  1  0  0  0  0
 21 24  2  0  0  0  0
 21 30  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 25 27  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  2  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11234789

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
842

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgIQAAAADA6BmAIyBoBABACIAqRSQAACCAAkIAAIiAGGCshMJjKFtRuAMSAkwBEIqcebzfDOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-(3-chloro-1,4-dioxo-2-naphthyl)-6-methoxy-naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-(3-chloro-1,4-dioxo-2-naphthalenyl)-6-methoxynaphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-amino-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-[3-chloranyl-1,4-bis(oxidanylidene)naphthalen-2-yl]-6-methoxy-naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-(3-chloro-1,4-diketo-2-naphthyl)-6-methoxy-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H12ClNO5/c1-28-9-6-7-12-13(8-9)19(25)15(17(23)21(12)27)14-16(22)20(26)11-5-3-2-4-10(11)18(14)24/h2-8H,23H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VVFZYJBHXVYKOJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
393.0404002

> <PUBCHEM_MOLECULAR_FORMULA>
C21H12ClNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
393.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C(=O)C(=C(C2=O)C3=C(C(=O)C4=CC=CC=C4C3=O)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C(=O)C(=C(C2=O)C3=C(C(=O)C4=CC=CC=C4C3=O)Cl)N

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.0404002

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  11  8
10  19  8
11  21  8
14  17  8
14  23  8
17  25  8
19  22  8
21  24  8
22  24  8
23  26  8
25  27  8
26  27  8

$$$$