46904965
  -OEChem-05052423062D

 45 49  0     0  0  0  0  0  0999 V2000
    8.1424   -1.5547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3096    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2601   -0.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3096   -1.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2558   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0044    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7982    1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1170   -2.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7561   -1.6162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140    1.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5937    0.2193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7198    2.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2597    1.8045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  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 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46904965

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gABAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB/gAAHAQAAAAADAjBXgQ/0fMMEAikAzRnZACD8KlxCjhJ2Dw4ZJiIYOLg2dGUJAhogALIyCcQgIAOAAQAAAQCAQAACAAACAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-indol-1-yl-5-(4-methylpiperazin-1-yl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-indolyl)-5-(4-methyl-1-piperazinyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-indol-1-yl-5-(4-methylpiperazin-1-yl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-indol-1-yl-5-(4-methylpiperazin-1-yl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-indol-1-yl-5-(4-methylpiperazin-1-yl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-indol-1-yl-5-(4-methylpiperazino)-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4S/c1-22-10-12-23(13-11-22)16-6-7-19-17(14-16)21-20(25-19)24-9-8-15-4-2-3-5-18(15)24/h2-9,14H,10-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
TWGLKKVGNUWDAG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
348.14086783

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
348.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=CC3=C(C=C2)SC(=N3)N4C=CC5=CC=CC=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=CC3=C(C=C2)SC(=N3)N4C=CC5=CC=CC=C54

> <PUBCHEM_CACTVS_TPSA>
52.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.14086783

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  15  8
1  17  8
10  12  8
10  13  8
12  14  8
13  16  8
14  15  8
15  16  8
18  19  8
18  22  8
19  21  8
19  23  8
20  21  8
22  24  8
23  25  8
24  25  8
4  18  8
4  20  8
5  14  8
5  17  8

$$$$