56588885
  -OEChem-05132414112D

 61 66  0     0  0  0  0  0  0999 V2000
    5.2730   -1.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7217    0.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.7293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9989   -0.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3958   -0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836    1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051   -1.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938   -1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3958    1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9843   -2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0303   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9774   -0.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3990   -3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4289   -3.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8088   -3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6238   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3346   -1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2916   -1.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0024   -2.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9809   -2.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8346    2.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    1.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3958    2.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    0.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    0.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684   -1.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6476   -2.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6837   -3.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083   -3.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4428   -4.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093   -4.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.4613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8164   -0.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7279   -2.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.4613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    3.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    3.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8983   -1.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098   -3.2600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    3.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719    4.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249    4.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3950   -2.9260    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 36  1  0  0  0  0
  3 20  2  0  0  0  0
  4 23  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 15  2  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 40  1  0  0  0  0
 17 24  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 45  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 31  1  0  0  0  0
 27 49  1  0  0  0  0
 28 32  2  0  0  0  0
 28 50  1  0  0  0  0
 29 34  1  0  0  0  0
 29 51  1  0  0  0  0
 30 35  2  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 34 37  2  0  0  0  0
 34 56  1  0  0  0  0
 35 37  1  0  0  0  0
 35 57  1  0  0  0  0
 36 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
 37 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588885

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
878

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLAAAAwYMGAAAAAAFgB/AAAHgAAAAAADAjBngYyyPMMFACoAyXyXACCgCAlAiAImCE4bNgIJvrAtZmEMYhmxgHI6cec2fKeyAACQAASAACQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 6-benzoyl-2-benzyl-9-methyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-benzoyl-9-methyl-1-oxo-2-(phenylmethyl)-3H-pyrrolo[3,4-c]carbazole-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 6-benzoyl-2-benzyl-9-methyl-1-oxo-3<I>H</I>-pyrrolo[3,4-c]carbazole-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 6-benzoyl-2-benzyl-9-methyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 9-methyl-1-oxidanylidene-6-(phenylcarbonyl)-2-(phenylmethyl)-3H-pyrrolo[3,4-c]carbazole-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-benzoyl-2-benzyl-1-keto-9-methyl-3H-pyrrolo[3,4-c]carbazole-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H24N2O4/c1-19-13-14-25-23(15-19)27-26-22(18-32(30(26)35)17-20-9-5-3-6-10-20)16-24(31(36)37-2)28(27)33(25)29(34)21-11-7-4-8-12-21/h3-16H,17-18H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JQVMHMQSRICOJU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
488.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C31H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
488.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N(C3=C(C=C4CN(C(=O)C4=C23)CC5=CC=CC=C5)C(=O)OC)C(=O)C6=CC=CC=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N(C3=C(C=C4CN(C(=O)C4=C23)CC5=CC=CC=C5)C(=O)OC)C(=O)C6=CC=CC=C6

> <PUBCHEM_CACTVS_TPSA>
68.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.17360725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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  15  8
12  13  8
12  18  8
13  19  8
15  16  8
18  21  8
19  22  8
21  22  8
24  27  8
24  28  8
25  29  8
25  30  8
27  31  8
28  32  8
29  34  8
30  35  8
31  33  8
32  33  8
34  37  8
35  37  8
6  10  8
6  13  8
7  10  8
7  12  8
7  8  8
8  9  8
9  16  8

$$$$