4200841
  -OEChem-05231312122D

 46 51  0     0  0  0  0  0  0999 V2000
    4.0670    3.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    2.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.9018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675   -0.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044   -0.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    1.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5596    2.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5537    2.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -1.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    1.4808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.4911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1326   -0.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -0.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    1.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    0.8127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    3.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9199    2.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    4.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    3.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 28  1  0  0  0  0
  2 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 29  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 22  2  0  0  0  0
 14 23  2  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 24  1  0  0  0  0
 17 37  1  0  0  0  0
 18 25  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
 22 27  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 44  1  0  0  0  0
 27 43  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4200841

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWLEgAAwYMAAAAAAAFgB/gAAHgAQAAAADQzBngc8zvLJlACgAzRnRACCiCAxIiAI2aA+7JgdJuLEsZukMCpk0BHO6AeQwPAOoAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-1H-indole

> <PUBCHEM_IUPAC_CAS_NAME>
3-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-1H-indole

> <PUBCHEM_IUPAC_NAME>
3-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-1H-indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-1H-indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[1,3-benzodioxol-5-yl(1H-indol-3-yl)methyl]-1H-indole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18N2O2/c1-3-7-20-16(5-1)18(12-25-20)24(15-9-10-22-23(11-15)28-14-27-22)19-13-26-21-8-4-2-6-17(19)21/h1-13,24-26H,14H2

> <PUBCHEM_IUPAC_INCHIKEY>
WIBZMRRXTPDBLD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
366.136828

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
366.41192

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C(C=C2)C(C3=CNC4=CC=CC=C43)C5=CNC6=CC=CC=C65

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C=C(C=C2)C(C3=CNC4=CC=CC=C43)C5=CNC6=CC=CC=C65

> <PUBCHEM_CACTVS_TPSA>
50

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.136828

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  14  8
10  17  8
13  22  8
14  23  8
15  19  8
16  21  8
17  24  8
18  25  8
19  20  8
20  21  8
22  27  8
23  26  8
24  26  8
25  27  8
3  12  8
3  14  8
4  11  8
4  13  8
6  10  8
6  12  8
7  11  8
7  9  8
8  15  8
8  16  8
9  13  8
9  18  8

$$$$