5742497
  -OEChem-04262410372D

 34 35  0     0  0  0  0  0  0999 V2000
    6.8671   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591   -0.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591    1.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4742   -0.8545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8760   -0.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8760    0.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4742    1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  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 10  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  3  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5742497

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAHgQQAAAADAyl0AKyB4BABAiYBqRSQAAiCAAgKBAIiBkGiMgNpiKkMRqCOCKk0BEqqU+AQAAAAIAABAAAQAABAAAIAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]but-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-1-oxoethyl]-2-butenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]but-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(E)-3-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]but-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-azanyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanoyl]but-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylthio)acetyl]but-2-enenitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N2O3S/c1-9(16)11(7-15)12(17)8-20-10-2-3-13-14(6-10)19-5-4-18-13/h2-3,6H,4-5,8,16H2,1H3/b11-9+

> <PUBCHEM_IUPAC_INCHIKEY>
VRIIGKMORRCMQB-PKNBQFBNSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
290.07251349

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
290.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C(C#N)C(=O)CSC1=CC2=C(C=C1)OCCO2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C(/C#N)\C(=O)CSC1=CC2=C(C=C1)OCCO2)/N

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.07251349

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11  12  8
12  14  8
13  14  8
7  11  8
7  8  8
8  13  8

$$$$