636970
  -OEChem-05032420412D

 22 24  0     0  0  0  0  0  0999 V2000
    4.4026    1.5757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.7944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    1.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    2.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    2.9737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4445    2.4366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
636970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB/AAAHAQQAAAADAjFXgS8wfLJkAikAzRnRACC8KBxCjhI2aw4ZJgIIOLg0ZGEIAhgkADoyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1H-indol-3-yl)thiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-indol-3-yl)thiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1<I>H</I>-indol-3-yl)-1,3-thiazole

> <PUBCHEM_IUPAC_NAME>
2-(1H-indol-3-yl)-1,3-thiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1H-indol-3-yl)-1,3-thiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-indol-3-yl)thiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H

> <PUBCHEM_IUPAC_INCHIKEY>
IYODIJVWGPRBGQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
200.04081944

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
200.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3

> <PUBCHEM_CACTVS_TPSA>
56.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.04081944

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  9  8
10  12  8
11  12  8
13  14  8
2  6  8
2  7  8
3  14  8
3  9  8
4  5  8
4  6  8
4  8  8
5  7  8
6  10  8
8  11  8

$$$$