5737667
  -OEChem-04262402492D

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    6.2619   -1.4777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    2.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.2824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493    0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    3.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318    0.3069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    3.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    3.3866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -2.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -2.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6772   -0.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1560    0.6922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4215    1.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0921    3.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6954    3.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9135    3.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.7466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -3.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 23 36  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
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 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
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 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5737667

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyF3gKz1rcMFAioAyVydACC2C1hMrAJmCA2/NiNbqLEuZuUMCpsxRPK6aeQwBAOIAABAAAAQCBAAAIAAACAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-(2-allylsulfanylbenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3,4-dimethoxyphenyl)-1-[2-(prop-2-enylthio)-1-benzimidazolyl]-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(3,4-dimethoxyphenyl)-1-(2-prop-2-enylsulfanylbenzimidazol-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(E)-3-(3,4-dimethoxyphenyl)-1-(2-prop-2-enylsulfanylbenzimidazol-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(3,4-dimethoxyphenyl)-1-(2-prop-2-enylsulfanylbenzimidazol-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1-[2-(allylthio)benzimidazol-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O3S/c1-4-13-27-21-22-16-7-5-6-8-17(16)23(21)20(24)12-10-15-9-11-18(25-2)19(14-15)26-3/h4-12,14H,1,13H2,2-3H3/b12-10+

> <PUBCHEM_IUPAC_INCHIKEY>
XEFAQVBOAQFYDS-ZRDIBKRKSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
380.11946368

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
380.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C=CC(=O)N2C3=CC=CC=C3N=C2SCC=C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)/C=C/C(=O)N2C3=CC=CC=C3N=C2SCC=C)OC

> <PUBCHEM_CACTVS_TPSA>
78.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.11946368

> <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>
10  13  8
12  14  8
13  14  8
16  18  8
16  20  8
18  19  8
19  21  8
20  23  8
21  23  8
5  7  8
5  9  8
6  8  8
6  9  8
7  10  8
7  8  8
8  12  8

$$$$