56642952
  -OEChem-05082404532D

 40 41  0     0  0  0  0  0  0999 V2000
    8.0052    4.8184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    4.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -5.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -5.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975    4.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    2.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    3.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    6.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0606    6.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6 20  1  0  0  0  0
  6 35  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642952

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAABgAAAHgQcAAAADAzl0AayAYByAAisA6F2UAIDAIAgCBJaqJlwANgKIKKgERCAAAAgkAAoiccAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[(E)-(4-methyl-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-2-[(E)-1-(2-thienyl)ethylideneamino]oxy-acetohydrazide

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[(E)-(4-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-[(E)-1-thiophen-2-ylethylideneamino]oxyacetohydrazide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-[(<I>E</I>)-(4-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-[(<I>E</I>)-1-thiophen-2-ylethylideneamino]oxyacetohydrazide

> <PUBCHEM_IUPAC_NAME>
N'-[(E)-(4-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-[(E)-1-thiophen-2-ylethylideneamino]oxyacetohydrazide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[(E)-(4-methyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]-2-[(E)-1-thiophen-2-ylethylideneamino]oxy-ethanehydrazide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-[(E)-(6-keto-4-methyl-cyclohexa-2,4-dien-1-ylidene)methyl]-2-[(E)-1-(2-thienyl)ethylideneamino]oxy-acetohydrazide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N3O3S/c1-11-5-6-13(14(20)8-11)9-17-18-16(21)10-22-19-12(2)15-4-3-7-23-15/h3-9,17H,10H2,1-2H3,(H,18,21)/b13-9+,19-12+

> <PUBCHEM_IUPAC_INCHIKEY>
FNKHPGGYOGLDBL-TYZGEJJWSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
331.09906259

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
331.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C(=CNNC(=O)CON=C(C)C2=CC=CS2)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)/C(=C/NNC(=O)CO/N=C(\C)/C2=CC=CS2)/C=C1

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.09906259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  16  8
1  23  8
16  18  8
18  22  8
22  23  8

$$$$