3250657
  Mrv0541 03231105552D          

  9  9  0  0  0  0            999 V2000
    4.0709   -1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3250657

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
858

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB/sAAAAAAAAAAAAAAAAAAAAYMAAAAwYMGAAAAYAAABVAAAHgAAAAAADQyBkAAwwIIAAACoAaRyRACCAAAgAgAIiAEwZIgIIDKAkZGAIABggAAIyAcYioCugAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,4,6-tetrakis(phenylimino)-3a,6a-dihydropentalene-2,5-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
1,3,4,6-tetrakis(phenylimino)-3a,6a-dihydropentalene-2,5-dione

>  <PUBCHEM_IUPAC_NAME>
1,3,4,6-tetrakis(phenylimino)-3a,6a-dihydropentalene-2,5-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,4,6-tetrakis(phenylimino)-3a,6a-dihydropentalene-2,5-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,4,6-tetrakis(phenylimino)-3a,6a-dihydropentalene-2,5-quinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H22N4O2/c37-31-27(33-21-13-5-1-6-14-21)25-26(29(31)35-23-17-9-3-10-18-23)30(36-24-19-11-4-12-20-24)32(38)28(25)34-22-15-7-2-8-16-22/h1-20,25-26H

>  <PUBCHEM_IUPAC_INCHIKEY>
FRTLBFOJFRFGTC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6

>  <PUBCHEM_EXACT_MASS>
494.174276

>  <PUBCHEM_MOLECULAR_FORMULA>
C32H22N4O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
494.54268

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)N=C2C3C(C(=NC4=CC=CC=C4)C2=O)C(=NC5=CC=CC=C5)C(=O)C3=NC6=CC=CC=C6

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N=C2C3C(C(=NC4=CC=CC=C4)C2=O)C(=NC5=CC=CC=C5)C(=O)C3=NC6=CC=CC=C6

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
494.174276

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
38

>  <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>
7

>  <PUBCHEM_COORDINATE_TYPE>
1
3

>  <PUBCHEM_BONDANNOTATIONS>
15  19  8
15  23  8
16  20  8
16  24  8
17  21  8
17  25  8
18  22  8
18  26  8
19  27  8
20  28  8
21  29  8
22  30  8
23  31  8
24  32  8
25  33  8
26  34  8
27  35  8
28  36  8
29  37  8
30  38  8
31  35  8
32  36  8
33  37  8
34  38  8

$$$$
