4098
  -OEChem-04262416362D

 37 38  0     1  0  0  0  0  0999 V2000
    3.4782   -0.4945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1808   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    1.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAABAAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAAB4AAAHAQAAAAACADFUgS/sZMIEAikADJnZACDgKkxCjBJ2Dg4ZJiIYOLgmZGUIAhogALoyCYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethyl-N'-(2-pyridyl)-N'-(2-thienylmethyl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-N'-(2-pyridinyl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethyl-<I>N</I>&apos;-pyridin-2-yl-<I>N</I>&apos;-(thiophen-2-ylmethyl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME>
N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl-[2-[2-pyridyl(2-thenyl)amino]ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HNJJXZKZRAWDPF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
261.12996879

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19N3S

> <PUBCHEM_MOLECULAR_WEIGHT>
261.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.12996879

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  16  8
1  9  8
12  15  8
13  14  8
14  16  8
15  18  8
17  18  8
4  17  8
4  8  8
8  12  8
9  13  8

$$$$