9486981
  -OEChem-04192416222D

 46 48  0     0  0  0  0  0  0999 V2000
    7.2437    0.8808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    2.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    2.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    3.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    4.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4896    2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    3.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774    3.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6762    4.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6707    3.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    3.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2502    3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7334    4.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8673    4.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302    3.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    3.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940    2.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3300    1.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1485    0.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4628    1.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4240    4.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0351    4.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 27  3  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  2  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  2  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 44  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9486981

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQAAAAADAzh2AYzxoMABAi4BiVSdACCGAFgIhAJiAAObMgMJiKEuZuCOCDkxhGI6YeQwBAOAAABAAACAAAAAAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-[(Z)-[3-ethyl-2-(o-tolylimino)-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-[(Z)-[3-ethyl-2-(2-methylphenyl)imino-4-oxo-5-thiazolidinylidene]methyl]phenoxy]acetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-[(<I>Z</I>)-[3-ethyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

> <PUBCHEM_IUPAC_NAME>
2-[3-[(Z)-[3-ethyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-[(Z)-[3-ethyl-2-(2-methylphenyl)imino-4-oxidanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-[(Z)-[3-ethyl-4-keto-2-(o-tolylimino)thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O2S/c1-3-24-20(25)19(14-16-8-6-9-17(13-16)26-12-11-22)27-21(24)23-18-10-5-4-7-15(18)2/h4-10,13-14H,3,12H2,1-2H3/b19-14-,23-21?

> <PUBCHEM_IUPAC_INCHIKEY>
XOIWXIVJSJRUAM-VXMHBOQLSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
377.11979803

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
377.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)C(=CC2=CC(=CC=C2)OCC#N)SC1=NC3=CC=CC=C3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)/C(=C/C2=CC(=CC=C2)OCC#N)/SC1=NC3=CC=CC=C3C

> <PUBCHEM_CACTVS_TPSA>
91

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.11979803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
13  16  8
13  17  8
14  15  8
14  18  8
15  19  8
16  20  8
17  22  8
18  23  8
19  24  8
20  25  8
22  25  8
23  24  8

$$$$