8993
  -OEChem-04242415372D

 37 38  0     1  0  0  0  0  0999 V2000
    2.0933   -1.6160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8993

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
265

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAABEAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAAB4AAAHAYAAAAACALBUiQ/sZMIEAikADJnZACDgKkxDzBJ2Dg4ZpiIYOLhm5GUIAhogALoyCYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[(5-chloro-2-thienyl)methyl]-N,N-dimethyl-N'-(2-pyridyl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[(5-chloro-2-thiophenyl)methyl]-N,N-dimethyl-N'-(2-pyridinyl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-[(5-chlorothiophen-2-yl)methyl]-<I>N</I>,<I>N</I>-dimethyl-<I>N</I>&apos;-pyridin-2-ylethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME>
N'-[(5-chlorothiophen-2-yl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[(5-chloranylthiophen-2-yl)methyl]-N,N-dimethyl-N'-pyridin-2-yl-ethane-1,2-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-chloro-2-thienyl)methyl-[2-(dimethylamino)ethyl]-(2-pyridyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18ClN3S/c1-17(2)9-10-18(14-5-3-4-8-16-14)11-12-6-7-13(15)19-12/h3-8H,9-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XAEXSWVTEJHRMH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
295.0909965

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18ClN3S

> <PUBCHEM_MOLECULAR_WEIGHT>
295.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCN(CC1=CC=C(S1)Cl)C2=CC=CC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCN(CC1=CC=C(S1)Cl)C2=CC=CC=N2

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.0909965

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  14  8
13  16  8
14  15  8
15  17  8
16  19  8
18  19  8
2  10  8
2  17  8
5  18  8
5  9  8
9  13  8

$$$$