9568645
  -OEChem-04252413362D

 33 35  0     0  0  0  0  0  0999 V2000
    5.1408   -1.3308    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8165   -2.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204   -0.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446    2.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328    0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2247   -1.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -1.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8085   -0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7610   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -0.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -0.9307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -1.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -2.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    0.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314    1.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482   -2.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -2.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174   -1.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6139    0.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2608   -0.5021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694   -2.2309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  2  0  0  0  0
  4 14  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9568645

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABAAAAAAAAAAAAAAAAAASJAAAAAAAAABgAAAACR4AAAHgQAAAAADATh2AYwhYIABEi8BrhzxASjCIBkKBAIiBEmTNgMprKktZuCGSDkwBEo6Y+YgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-2-furylmethyleneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-2-furanylmethylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-4<I>H</I>-cyclohepta[b]thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-2-furfurylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N2OS/c16-9-13-12-6-2-1-3-7-14(12)19-15(13)17-10-11-5-4-8-18-11/h4-5,8,10H,1-3,6-7H2/b17-10+

> <PUBCHEM_IUPAC_INCHIKEY>
QWMRXFGGEHXIIP-LICLKQGHSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
270.08268425

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
270.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2=C(CC1)SC(=C2C#N)N=CC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2=C(CC1)SC(=C2C#N)/N=C/C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
77.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.08268425

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  13  8
10  11  8
10  12  8
12  13  8
16  17  8
17  18  8
18  19  8
2  16  8
2  19  8

$$$$