16195508
  -OEChem-04232409572D

 36 38  0     0  0  0  0  0  0999 V2000
    4.6783    0.0613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.7320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2619    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.7320    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2619    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 19  1  0  0  0  0
  8 24  3  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 27  1  0  0  0  0
 15 21  1  0  0  0  0
 15 28  1  0  0  0  0
 16 22  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
16195508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
794

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgBAAAAHgQUAAAADAyB0AIywYLQRAiZBqRSQwKiCABhKhAoiBzAZMgIoCLgkZWEIAhi0ABIyYcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,3E)-2-(3H-1,3-benzothiazol-2-ylidene)-3-(3-methoxy-5-nitro-4-oxo-cyclohexa-2,5-dien-1-ylidene)propanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,3E)-2-(3H-1,3-benzothiazol-2-ylidene)-3-(3-methoxy-5-nitro-4-oxo-1-cyclohexa-2,5-dienylidene)propanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,3<I>E</I>)-2-(3<I>H</I>-1,3-benzothiazol-2-ylidene)-3-(3-methoxy-5-nitro-4-oxocyclohexa-2,5-dien-1-ylidene)propanenitrile

> <PUBCHEM_IUPAC_NAME>
(2E,3E)-2-(3H-1,3-benzothiazol-2-ylidene)-3-(3-methoxy-5-nitro-4-oxocyclohexa-2,5-dien-1-ylidene)propanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,3E)-2-(3H-1,3-benzothiazol-2-ylidene)-3-(3-methoxy-5-nitro-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,3E)-2-(3H-1,3-benzothiazol-2-ylidene)-3-(4-keto-3-methoxy-5-nitro-cyclohexa-2,5-dien-1-ylidene)propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11N3O4S/c1-24-14-8-10(7-13(16(14)21)20(22)23)6-11(9-18)17-19-12-4-2-3-5-15(12)25-17/h2-8,19H,1H3/b10-6+,17-11+

> <PUBCHEM_IUPAC_INCHIKEY>
RNSJZNOFCQFEHX-ANKJDYFYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
353.04702701

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C2NC3=CC=CC=C3S2)C#N)C=C(C1=O)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C/C(=C/C(=C\2/NC3=CC=CC=C3S2)/C#N)/C=C(C1=O)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.04702701

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  16  8
15  21  8
16  22  8
21  22  8
9  10  8
9  15  8

$$$$