9568654
  -OEChem-05122403262D

 43 45  0     0  0  0  0  0  0999 V2000
    5.1408   -1.3021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2247   -1.3380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204   -0.4894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446    2.2115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204   -0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290   -2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204   -0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290   -2.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328    0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2247   -1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -0.1288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -0.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    1.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -1.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -2.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    1.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314    1.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8250    0.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367   -0.2703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475   -2.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8397   -2.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3019   -0.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6097    0.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6244   -2.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3127   -2.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482   -2.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -2.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174   -1.8914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2278   -1.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8447   -1.3299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2216   -0.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  3  0  0  0  0
  6  7  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 14  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9568654

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gABAAAAAAAAAAAAAAAAAASAAAAAsAAAABgAAAACRgAAAHAQAAAAADADBWAQDgYMAAAi0BgBBZACjAIFgCBABiBAIRIgI4CKgmJGQAABggACoyA8QgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-(4-methylpiperazin-1-yl)methyleneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-(4-methyl-1-piperazinyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-(4-methylpiperazin-1-yl)methylideneamino]-5,6,7,8-tetrahydro-4<I>H</I>-cyclohepta[b]thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-[(E)-(4-methylpiperazin-1-yl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-(4-methylpiperazin-1-yl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N4S/c1-19-7-9-20(10-8-19)12-18-16-14(11-17)13-5-3-2-4-6-15(13)21-16/h12H,2-10H2,1H3/b18-12+

> <PUBCHEM_IUPAC_INCHIKEY>
FCMGAQVDVZZVMS-LDADJPATSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
302.15651789

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
302.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C=NC2=C(C3=C(S2)CCCCC3)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)/C=N/C2=C(C3=C(S2)CCCCC3)C#N

> <PUBCHEM_CACTVS_TPSA>
70.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.15651789

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  16  8
1  18  8
15  16  8
15  17  8
17  18  8

$$$$