5430
 OpenBabel05082101102D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.8007    0.3030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497   -1.0060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    1.2016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023   -1.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5430

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
212

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzAABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB/AAAHAQQAAAACAiFVwS10bbJkAikASZjZACC8K3xGrgJ2TQ4dJiIaKLgmZGUIAhokALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1H-benzimidazol-2-yl)thiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(1H-benzimidazol-2-yl)thiazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1<I>H</I>-benzimidazol-2-yl)-1,3-thiazole

>  <PUBCHEM_IUPAC_NAME>
4-(1H-benzimidazol-2-yl)-1,3-thiazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1H-benzimidazol-2-yl)-1,3-thiazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1H-benzimidazol-2-yl)thiazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)

>  <PUBCHEM_IUPAC_INCHIKEY>
WJCNZQLZVWNLKY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.5

>  <PUBCHEM_EXACT_MASS>
201.036068

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H7N3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
201.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3

>  <PUBCHEM_CACTVS_TPSA>
69.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
201.036068

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

$$$$