61808
 OpenBabel05082101102D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.2601    1.1191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594   -0.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782    0.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    0.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    0.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570   -1.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -0.9902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61808

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
92.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQAAAAADQiFVgCigRIIEAikAQRiRAAA8KBBCjgAABQwIAAAAAAgAQAEAAAAAACgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropyl-4-methyl-thiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-2-propan-2-ylthiazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-2-propan-2-yl-1,3-thiazole

>  <PUBCHEM_IUPAC_NAME>
4-methyl-2-propan-2-yl-1,3-thiazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-2-propan-2-yl-1,3-thiazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropyl-4-methyl-thiazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OFLXNHNYPQPQKW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
141.061221

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H11NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
141.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CSC(=N1)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC(=N1)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
41.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.061221

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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  4  8
1  8  8
2  4  8
2  7  8
7  8  8

$$$$
