4270310
  -OEChem-05122414012D

 60 64  0     1  0  0  0  0  0999 V2000
    4.6660   -2.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0619   -4.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6994    3.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0531    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -1.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -2.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0619   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5619   -2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5619   -2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889    0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0619   -2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5619   -3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5619   -3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -4.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674    0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318    2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7209    3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    4.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0908   -0.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445   -0.9377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9542   -0.5391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9793   -2.2278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -2.6263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1445   -1.8037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4542   -1.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6445   -2.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9542   -2.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869   -3.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869   -4.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0368   -4.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0368   -3.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4793   -4.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1696   -5.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1815    0.3503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144    1.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6848    1.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    2.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4643   -1.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2027    5.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208    4.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 33  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
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 19 22  1  0  0  0  0
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 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  2  0  0  0  0
 23 30  2  0  0  0  0
 24 26  1  0  0  0  0
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 25 27  2  0  0  0  0
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 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 31  1  0  0  0  0
 28 54  1  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  2  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4270310

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
827

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAQAAAAA8YIEAAAAAAFiBQAAAHgAAAAAADCzhmAYyDoMABACIAqHSGAKCCAAkIAAIiAFODMgOJj6E9R+HOWjk5hGYqYeY2POOQAAAAAAIAACAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-[2-(3-morpholinopropyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[3-(4-morpholinyl)propyl]-3,9-dioxo-1H-[1]benzopyrano[2,3-c]pyrrol-1-yl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-[2-(3-morpholin-4-ylpropyl)-3,9-dioxo-1<I>H</I>-chromeno[2,3-c]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 4-[2-(3-morpholin-4-ylpropyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-[2-(3-morpholin-4-ylpropyl)-3,9-bis(oxidanylidene)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3,9-diketo-2-(3-morpholinopropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26N2O6/c1-32-26(31)18-9-7-17(8-10-18)22-21-23(29)19-5-2-3-6-20(19)34-24(21)25(30)28(22)12-4-11-27-13-15-33-16-14-27/h2-3,5-10,22H,4,11-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RUDCAABJKWXMEH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
462.17908655

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
462.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=C(C=C1)C2C3=C(C(=O)N2CCCN4CCOCC4)OC5=CC=CC=C5C3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=C(C=C1)C2C3=C(C(=O)N2CCCN4CCOCC4)OC5=CC=CC=C5C3=O

> <PUBCHEM_CACTVS_TPSA>
85.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.17908655

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  14  8
1  23  8
11  14  8
11  19  8
16  24  8
16  25  8
19  22  8
22  23  8
22  28  8
23  30  8
24  26  8
25  27  8
26  29  8
27  29  8
28  31  8
30  32  8
31  32  8
9  16  3

$$$$