9568140
  -OEChem-04252400002D

 36 38  0     0  0  0  0  0  0999 V2000
    5.1408   -1.1958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8165   -2.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204   -0.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446    2.3178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -1.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931   -0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2247   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8085   -0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660   -1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7610   -0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -0.7957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    1.1164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.6314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -1.4465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -1.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    1.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314    1.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482   -2.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -1.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174   -1.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6139    0.1589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2608   -0.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2160   -2.8212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0814   -2.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9399   -1.8144    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 18  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 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  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 31  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9568140

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
416

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAASJAAAAAAAAABgAAAACR4AAAHgQAAAAADATB2AQyhYIABEi8BrBzRASjCIBkKBAIiBEmTNgMprKktZuCGSDkwBEo6Y+YgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N2OS/c1-11-7-8-12(19-11)10-18-16-14(9-17)13-5-3-2-4-6-15(13)20-16/h7-8,10H,2-6H2,1H3/b18-10+

> <PUBCHEM_IUPAC_INCHIKEY>
LKJHUYQTJNIIFZ-VCHYOVAHSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
284.09833431

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
284.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)C=NC2=C(C3=C(S2)CCCCC3)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)/C=N/C2=C(C3=C(S2)CCCCC3)C#N

> <PUBCHEM_CACTVS_TPSA>
77.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.09833431

> <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>
1  11  8
1  13  8
10  11  8
10  12  8
12  13  8
16  17  8
17  19  8
18  19  8
2  16  8
2  18  8

$$$$