44142657
  -OEChem-04262421122D

 47 52  0     0  0  0  0  0  0999 V2000
    8.5304    1.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9286   -1.3090    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8062   -1.6138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -0.1137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8062   -0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3898   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -2.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0684    1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9776   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0702    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9286   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1196    2.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -2.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910   -1.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275   -2.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094   -3.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062   -2.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    1.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7860    0.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5694    0.8883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7860   -2.2077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    2.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -0.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724    2.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4302    0.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9291    3.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 28  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 31  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 19 24  2  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 27  2  0  0  0  0
 21 38  1  0  0  0  0
 22 26  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 29  2  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44142657

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABgAAAAAAAAAAAAAAAAAWLEiQAwYAAAAAAAAFgB/gAAHAQQAAAADAjFXgS+wfPNkAikAzRnRACDgKAxCjBI2bg4ZJgIIOLgkZGEIAhgkADoyAcQgMAOyAACQAACAACQAASAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(1H-indol-6-yl)-1-methyl-3-(2-thienyl)-2-(3-thienyl)indole

> <PUBCHEM_IUPAC_CAS_NAME>
5-(1H-indol-6-yl)-1-methyl-3-thiophen-2-yl-2-(3-thiophenyl)indole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(1<I>H</I>-indol-6-yl)-1-methyl-3-thiophen-2-yl-2-thiophen-3-ylindole

> <PUBCHEM_IUPAC_NAME>
5-(1H-indol-6-yl)-1-methyl-3-thiophen-2-yl-2-thiophen-3-ylindole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(1H-indol-6-yl)-1-methyl-3-thiophen-2-yl-2-thiophen-3-yl-indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(1H-indol-6-yl)-1-methyl-3-(2-thienyl)-2-(3-thienyl)indole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H18N2S2/c1-27-22-7-6-17(18-5-4-16-8-10-26-21(16)14-18)13-20(22)24(23-3-2-11-29-23)25(27)19-9-12-28-15-19/h2-15,26H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GHXNOUOTEAMJHT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
410.09114093

> <PUBCHEM_MOLECULAR_FORMULA>
C25H18N2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
410.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C=C(C=C2)C3=CC4=C(C=C3)C=CN4)C(=C1C5=CSC=C5)C6=CC=CS6

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C=C(C=C2)C3=CC4=C(C=C3)C=CN4)C(=C1C5=CSC=C5)C6=CC=CS6

> <PUBCHEM_CACTVS_TPSA>
77.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.09114093

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1  13  8
1  28  8
10  14  8
11  14  8
12  21  8
12  23  8
13  22  8
16  17  8
16  19  8
17  18  8
18  20  8
19  24  8
2  23  8
2  27  8
20  24  8
20  25  8
21  27  8
22  26  8
25  29  8
26  28  8
3  6  8
3  8  8
4  18  8
4  29  8
5  6  8
5  7  8
5  9  8
6  11  8
7  8  8
9  10  8

$$$$