23386600
  -OEChem-04232409002D

 57 60  0     0  0  0  0  0  0999 V2000
    4.6783    1.6708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0613    0.0000 N   0  0  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
   12.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7320    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
    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
    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
    6.2619   -0.8660    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
    6.7619   -1.7320    0.0000 C   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
    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
    6.2619   -2.5981    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
    6.7619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6793   -2.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695   -3.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6793   -0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -3.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8819   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -1.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8819   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -0.8660    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
    5.7249   -2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -2.9081    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
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 23  2  0  0  0  0
  4 26  1  0  0  0  0
  5 32  3  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 13  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  0  0  0  0
 10 15  2  0  0  0  0
 10 38  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  2  0  0  0  0
 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 51  1  0  0  0  0
 28 31  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23386600

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
836

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFgB9AAAHgQAAAAADAzB3gQywbMIFAi0ByRiRACj+KBhKjhImDw4ZJgIpKLgsZGGMAhggADo6AcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[(E)-2-[4-(diethylamino)phenyl]vinyl]-6-methyl-pyran-4-ylidene]acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methyl-4-pyranylidene]acetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>)-2-(1,3-benzothiazol-2-yl)-2-[2-[(<I>E</I>)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]acetonitrile

> <PUBCHEM_IUPAC_NAME>
(2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]acetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methyl-pyran-4-ylidene]ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-2-(1,3-benzothiazol-2-yl)-2-[2-[(E)-2-[4-(diethylamino)phenyl]vinyl]-6-methyl-pyran-4-ylidene]acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H25N3OS/c1-4-30(5-2)22-13-10-20(11-14-22)12-15-23-17-21(16-19(3)31-23)24(18-28)27-29-25-8-6-7-9-26(25)32-27/h6-17H,4-5H2,1-3H3/b15-12+,24-21+

> <PUBCHEM_IUPAC_INCHIKEY>
MCTNIPFKRVQIPO-HDACKJHKSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
439.17183360

> <PUBCHEM_MOLECULAR_FORMULA>
C27H25N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
439.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=CC=C(C=C1)C=CC2=CC(=C(C#N)C3=NC4=CC=CC=C4S3)C=C(O2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=CC=C(C=C1)/C=C/C2=C/C(=C(\C#N)/C3=NC4=CC=CC=C4S3)/C=C(O2)C

> <PUBCHEM_CACTVS_TPSA>
77.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.17183360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  23  8
1  25  8
10  15  8
11  14  8
11  15  8
25  26  8
25  27  8
26  28  8
27  30  8
28  31  8
30  31  8
4  23  8
4  26  8
6  10  8
6  9  8
9  14  8

$$$$