5389099
  -OEChem-05132408102D

 44 47  0     0  0  0  0  0  0999 V2000
    4.6783   -0.6409    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    0.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5052    0.6366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.4457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497   -2.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3142    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2653    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3142    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8531    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2653    2.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6097   -0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007   -0.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5233   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007   -1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497   -0.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6097   -2.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4112    0.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0131    0.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8022    0.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1853    2.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6976    2.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3138    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3138    2.1393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8022    2.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0131    3.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388    0.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2711   -1.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0897   -1.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7755   -0.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2453   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1113   -2.8979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9742   -2.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  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 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5389099

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAeIEAAAwAAAAAAAAAFgB8AAAHgQYAAAADCjB1gQz0bLIEAisAyVydACT8KlhCjhfmL04ZNiIILLgmZGEIAhomQLIyWcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-(cyclopentylamino)ethylidene]-5-methyl-pyrazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-(cyclopentylamino)ethylidene]-5-methyl-3-pyrazolone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-4-[1-(cyclopentylamino)ethylidene]-5-methylpyrazol-3-one

> <PUBCHEM_IUPAC_NAME>
(4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-(cyclopentylamino)ethylidene]-5-methylpyrazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-(cyclopentylamino)ethylidene]-5-methyl-pyrazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-(cyclopentylamino)ethylidene]-5-methyl-2-pyrazolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N4OS/c1-11(19-13-7-3-4-8-13)16-12(2)21-22(17(16)23)18-20-14-9-5-6-10-15(14)24-18/h5-6,9-10,13,19H,3-4,7-8H2,1-2H3/b16-11-

> <PUBCHEM_IUPAC_INCHIKEY>
IHDAAVLTFDQIGJ-WJDWOHSUSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
340.13578245

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=O)C1=C(C)NC2CCCC2)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC\1=NN(C(=O)/C1=C(/C)\NC2CCCC2)C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
85.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.13578245

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  18  8
1  19  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
6  18  8
6  20  8

$$$$