42992348
  -OEChem-05092413512D

 43 45  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
   10.7619   -0.0000    0.0000 O   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
    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
    7.7619   -0.0000    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
    9.2619   -0.8660    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
   12.2619    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
    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
    6.7619    0.0000    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
    5.2619    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
   12.7619    1.7320    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
    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
    9.2619   -2.5981    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
   11.3695    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445    0.6540    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
    9.5719    1.4030    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
   13.2988    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249    2.0420    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
    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 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 25  3  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 19  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  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
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42992348

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyx7IIFAi0ByRiRACj+KBhKjhImDw27JgNpqLksZuGOCrkwBHq6AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxy-phenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxy-phenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propoxy-phenyl)acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O2S/c1-3-10-24-17-9-8-14(12-18(17)23-2)11-15(13-21)20-22-16-6-4-5-7-19(16)25-20/h4-9,11-12H,3,10H2,1-2H3/b15-11+

> <PUBCHEM_IUPAC_INCHIKEY>
YLANFZIYGKPWMX-RVDMUPIBSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
350.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=C(C=C(C=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=C(C=C(C=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.10889899

> <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>
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>
1  15  8
1  17  8
12  13  8
15  16  8
15  20  8
16  21  8
20  22  8
21  23  8
22  23  8
4  16  8
4  17  8
6  11  8
6  12  8
7  13  8
7  8  8
8  11  8

$$$$