11963533
  -OEChem-05251300082D

 61 65  0     0  0  0  0  0  0999 V2000
    3.4026    3.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    4.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    3.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    1.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -3.7591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    2.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4297    1.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5128    2.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0199    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3238    3.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106    4.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -4.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2228    4.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -1.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359   -1.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -1.5764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -2.3563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -1.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143   -3.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787   -2.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    4.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8615    1.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341    4.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543    0.8715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658    0.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5854    0.3633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8894    3.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    5.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -2.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -3.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -4.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -4.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -5.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639   -4.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7256    4.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 23  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  4 45  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  5 46  1  0  0  0  0
  6 19  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  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 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  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 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
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 17 25  1  0  0  0  0
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 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
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 29 33  1  0  0  0  0
 29 53  1  0  0  0  0
 30 33  2  0  0  0  0
 30 54  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11963533

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
808

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWLEAAAwYAAAAAAAAFgB/gAAHgAQAAAADAjBngQywPPNkACoAyVyVACCgCAhAiAI2SE4ZNgIIPLA1ZGEIAhglCDIyQccicCegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H28N4O2/c1-16-22(18-10-5-7-12-20(18)28-16)24-25(27(33)29-26(24)32)23-17(2)31(15-9-14-30(3)4)21-13-8-6-11-19(21)23/h5-8,10-13,28H,9,14-15H2,1-4H3,(H,29,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
OHIVGFJSFMOMNC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
440.221226

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
440.53682

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC=CC=C2N1)C3=C(C(=O)NC3=O)C4=C(N(C5=CC=CC=C54)CCCN(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC=CC=C2N1)C3=C(C(=O)NC3=O)C4=C(N(C5=CC=CC=C54)CCCN(C)C)C

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.221226

> <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>
150

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
15  21  8
15  22  8
17  25  8
18  26  8
21  24  8
21  27  8
24  29  8
25  26  8
27  30  8
29  33  8
3  8  8
3  9  8
30  33  8
5  22  8
5  24  8
7  10  8
7  8  8
9  10  8
9  17  8

$$$$