56588861
  -OEChem-05102418342D

 59 64  0     0  0  0  0  0  0999 V2000
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    6.5112   -3.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643    3.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    2.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4241    0.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4643    2.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    1.1867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013    0.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    0.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2860    0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7327   -1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6798    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1014   -2.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4643    2.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1313   -2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3477   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0370   -1.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3262   -0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7049   -2.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9940   -1.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -4.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4643    4.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6834   -2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    2.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487    2.3006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    2.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198    0.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    0.5761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -1.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501   -1.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861   -3.2353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    3.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4303   -1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5188    0.2770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    4.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    3.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0974   -2.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 23  1  0  0  0  0
  2 35  1  0  0  0  0
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  9 10  2  0  0  0  0
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  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
56588861

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
890

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLEgAAwYMAAAAAAAFgB/gAAHgAAAAAADAzhngYyzvMMFECoA63y3ACCiCAlIiAImCG+bNgOJvrEtbuHOajmxhHY6ce82fOeyEADQAASAACQgAaAACQAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
methyl 6-benzoyl-2-(furan-2-ylmethyl)-9-methoxy-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H22N2O6/c1-35-19-10-11-23-21(14-19)25-24-18(15-30(28(24)33)16-20-9-6-12-37-20)13-22(29(34)36-2)26(25)31(23)27(32)17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XXUKARHTFYTICH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
494.14778643

> <PUBCHEM_MOLECULAR_FORMULA>
C29H22N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
494.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N(C3=C(C=C4CN(C(=O)C4=C23)CC5=CC=CO5)C(=O)OC)C(=O)C6=CC=CC=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N(C3=C(C=C4CN(C(=O)C4=C23)CC5=CC=CO5)C(=O)OC)C(=O)C6=CC=CC=C6

> <PUBCHEM_CACTVS_TPSA>
91

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
494.14778643

> <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  11  8
11  18  8
12  17  8
14  15  8
14  20  8
15  21  8
17  18  8
20  23  8
21  25  8
23  25  8
26  28  8
27  29  8
27  30  8
28  31  8
29  33  8
30  34  8
31  32  8
33  37  8
34  37  8
4  26  8
4  32  8
8  12  8
8  15  8
9  10  8
9  12  8
9  14  8

$$$$