5599715
  -OEChem-05122415292D

 37 40  0     0  0  0  0  0  0999 V2000
    4.4026    0.1483    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -0.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    1.9079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    0.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696    3.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    3.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    3.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    4.3855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    4.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615    3.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701    4.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    3.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    2.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    2.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    2.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    1.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5599715

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
578

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAAWIAAAA8QAAAAAAAAFgBAAAAHgQQAAAADAjB2AQxwIPAAAioAiVSdACCEAFhAhAJiAEIZMgIIDLAnZGEIAhglADIyQcciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-5-(2-oxoindolin-3-ylidene)-2-(1-piperidyl)thiazol-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-5-(2-oxo-1H-indol-3-ylidene)-2-(1-piperidinyl)-4-thiazolone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-5-(2-oxo-1<I>H</I>-indol-3-ylidene)-2-piperidin-1-yl-1,3-thiazol-4-one

> <PUBCHEM_IUPAC_NAME>
(5E)-5-(2-oxo-1H-indol-3-ylidene)-2-piperidin-1-yl-1,3-thiazol-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-5-(2-oxidanylidene-1H-indol-3-ylidene)-2-piperidin-1-yl-1,3-thiazol-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-(2-ketoindolin-3-ylidene)-2-piperidino-2-thiazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N3O2S/c20-14-12(10-6-2-3-7-11(10)17-14)13-15(21)18-16(22-13)19-8-4-1-5-9-19/h2-3,6-7H,1,4-5,8-9H2,(H,17,20)/b13-12+

> <PUBCHEM_IUPAC_INCHIKEY>
MBKHHQCWPKMAPD-OUKQBFOZSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
313.08849790

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
313.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C2=NC(=O)C(=C3C4=CC=CC=C4NC3=O)S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C2=NC(=O)/C(=C\3/C4=CC=CC=C4NC3=O)/S2

> <PUBCHEM_CACTVS_TPSA>
87.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.08849790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
15  17  8
15  19  8
17  20  8
19  21  8
20  22  8
21  22  8

$$$$