6833
  -OEChem-04242405312D

 40 41  0     1  0  0  0  0  0999 V2000
    6.2731   -2.0684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    1.0139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    3.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654   -1.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726   -0.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    0.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285   -3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    1.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
281

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AABgAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHAQAAAAADCjFUASyAYMAAAiEAiBCAACDAIAgCBBIiBgIAIgIICKgERCAIAAggACoiAcAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-diethyl-4,4-bis(2-thienyl)but-3-en-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-diethyl-4,4-dithiophen-2-yl-3-buten-2-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine

> <PUBCHEM_IUPAC_NAME>
N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-diethyl-4,4-dithiophen-2-yl-but-3-en-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethyl-[1-methyl-3,3-bis(2-thienyl)allyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
CBYWMRHUUVRIAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
291.11154202

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21NS2

> <PUBCHEM_MOLECULAR_WEIGHT>
291.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C(C)C=C(C1=CC=CS1)C2=CC=CS2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C(C)C=C(C1=CC=CS1)C2=CC=CS2

> <PUBCHEM_CACTVS_TPSA>
59.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.11154202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  12  8
1  18  8
12  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  19  8
2  13  8
2  19  8
4  8  3

$$$$