6904877
  -OEChem-05112400592D

 29 30  0     0  0  0  0  0  0999 V2000
    4.2601   -2.7888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261    2.7888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -1.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -3.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.1184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747   -2.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -2.7453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059   -2.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8040   -1.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -1.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    1.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248    1.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    3.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6904877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
336

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABgAAAAAAAAAAAAAAAAASIAAAAAAAAAAAAAAAABgAAAHAQIAAAADAjFWASzAYIAAAikAjRjZAATEIFgChBZiBggAJgIIIAgCQAAAAAACAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-ethyl-4-methyl-3-[(E)-3-thienylmethyleneamino]thiazol-2-imine

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-ethyl-4-methyl-3-[(E)-3-thiophenylmethylideneamino]-2-thiazolimine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-ethyl-4-methyl-3-[(<I>E</I>)-thiophen-3-ylmethylideneamino]-1,3-thiazol-2-imine

> <PUBCHEM_IUPAC_NAME>
(E)-N-ethyl-4-methyl-3-[(E)-thiophen-3-ylmethylideneamino]-1,3-thiazol-2-imine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-ethyl-4-methyl-3-[(E)-thiophen-3-ylmethylideneamino]-1,3-thiazol-2-imine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethyl-[4-methyl-3-[(E)-3-thenylideneamino]-4-thiazolin-2-ylidene]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13N3S2/c1-3-12-11-14(9(2)7-16-11)13-6-10-4-5-15-8-10/h4-8H,3H2,1-2H3/b12-11?,13-6+

> <PUBCHEM_IUPAC_INCHIKEY>
HAVRRKKHDQKNIX-UZZZAHSISA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
251.05508977

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13N3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
251.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN=C1N(C(=CS1)C)N=CC2=CSC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN=C1N(C(=CS1)C)/N=C/C2=CSC=C2

> <PUBCHEM_CACTVS_TPSA>
81.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.05508977

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  7  8
1  8  8
11  14  8
11  15  8
14  16  8
2  15  8
2  16  8
3  6  8
3  7  8
6  8  8

$$$$