3499
  -OEChem-05042406202D

 59 63  0     0  0  0  0  0  0999 V2000
    2.8660    1.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    3.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    4.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.2139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238    3.9641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -3.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4221    0.7589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    2.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726    2.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638   -2.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806    2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    3.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4263    2.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743    3.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0112    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8362    3.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    1.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066   -4.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   -3.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8310    3.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4160    2.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035   -1.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679   -0.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139    0.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706   -1.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -2.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464   -3.3472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107   -2.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    4.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    0.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6106    0.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3688    1.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -4.7467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992   -5.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5959   -4.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -2.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -3.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -4.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0852    3.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0328    2.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 33  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 44  1  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 46  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 26  2  0  0  0  0
 18 23  2  0  0  0  0
 18 41  1  0  0  0  0
 19 24  2  0  0  0  0
 19 42  1  0  0  0  0
 21 25  1  0  0  0  0
 21 27  2  0  0  0  0
 23 24  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  0  0  0  0
 28 32  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  2  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3499

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
796

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWLEAAAwYAAAAAAAAFgB/gAAHgAQAAAADAzBngY+xvPNlACoAzV3VACCiCAxIiAI2aE+bNgMJvLE9ZuEMChk1DHI6Qe82fKegEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[1-[3-(dimethylamino)propyl]-5-methoxy-indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-[1-[3-(dimethylamino)propyl]-5-methoxy-3-indolyl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]-4-(1<I>H</I>-indol-3-yl)pyrrole-2,5-dione

> <PUBCHEM_IUPAC_NAME>
3-[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[1-[3-(dimethylamino)propyl]-5-methoxy-indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[1-[3-(dimethylamino)propyl]-5-methoxy-indol-3-yl]-4-(1H-indol-3-yl)-3-pyrroline-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26N4O3/c1-29(2)11-6-12-30-15-20(18-13-16(33-3)9-10-22(18)30)24-23(25(31)28-26(24)32)19-14-27-21-8-5-4-7-17(19)21/h4-5,7-10,13-15,27H,6,11-12H2,1-3H3,(H,28,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
LLJJDLHGZUOMQP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
442.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
442.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCCN1C=C(C2=C1C=CC(=C2)OC)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCCN1C=C(C2=C1C=CC(=C2)OC)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54

> <PUBCHEM_CACTVS_TPSA>
79.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.20049070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  18  8
17  21  8
17  26  8
18  23  8
19  24  8
21  25  8
21  27  8
23  24  8
25  28  8
27  31  8
28  32  8
31  32  8
4  12  8
4  9  8
7  25  8
7  26  8
8  10  8
8  12  8
9  10  8
9  19  8

$$$$