9568644
  -OEChem-04192413382D

 27 29  0     0  0  0  0  0  0999 V2000
    4.4809   -1.3271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565   -0.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -0.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989    2.1931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687   -1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565   -2.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1075   -1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1075   -0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.1033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    0.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    0.5959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -1.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.8897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587   -1.9210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9649   -2.7827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6091   -2.2485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6091   -0.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9568644

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABAAAAAAAAAAAAAAAAAAaJEAAAAAAAAAAASAAAB4AAAHgQAAAAADATh2AYwhYIABEi8BrhzxASjCIBkKBAIiBEmTNgMprKktZuCGSDkwBEo6Y+YgEAOgAAAAAAAAAAAAAAAAAAAAAAAAgAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-2-furylmethyleneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-2-furanylmethylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-furan-2-ylmethylideneamino]-5,6-dihydro-4<I>H</I>-cyclopenta[b]thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-[(E)-furan-2-ylmethylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-furan-2-ylmethylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-2-furfurylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10N2OS/c14-7-11-10-4-1-5-12(10)17-13(11)15-8-9-3-2-6-16-9/h2-3,6,8H,1,4-5H2/b15-8+

> <PUBCHEM_IUPAC_INCHIKEY>
RNNWAKHOFWQFNG-OVCLIPMQSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
242.05138412

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
242.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(C1)SC(=C2C#N)N=CC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(C1)SC(=C2C#N)/N=C/C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
77.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.05138412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  11  8
1  9  8
10  11  8
14  15  8
15  16  8
16  17  8
2  14  8
2  17  8
8  10  8
8  9  8

$$$$