49786520
  -OEChem-04262411342D

 30 32  0     0  0  0  0  0  0999 V2000
    8.7788    1.1012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.1012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    3.1012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -0.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -3.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 20  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49786520

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAQBEAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAAB8AAAHQYQAAAADArFWiy8wZLIEAikAjRnRACDgKAxHzBI2DgodpgIYOLhk5GUIAhgkADoyAcQgAAOgAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chloro-4-fluoro-phenyl)-5-(3-thienyl)pyridin-3-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chloro-4-fluorophenyl)-5-(3-thiophenyl)-3-pyridinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chloro-4-fluorophenyl)-5-thiophen-3-ylpyridin-3-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-chloro-4-fluorophenyl)-5-thiophen-3-ylpyridin-3-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chloranyl-4-fluoranyl-phenyl)-5-thiophen-3-yl-pyridin-3-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-chloro-4-fluoro-phenyl)-[5-(3-thienyl)-3-pyridyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10ClFN2S/c16-14-6-12(1-2-15(14)17)19-13-5-11(7-18-8-13)10-3-4-20-9-10/h1-9,19H

> <PUBCHEM_IUPAC_INCHIKEY>
RHYYRMXWTDNBNW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
304.0237254

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10ClFN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
304.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1NC2=CN=CC(=C2)C3=CSC=C3)Cl)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1NC2=CN=CC(=C2)C3=CSC=C3)Cl)F

> <PUBCHEM_CACTVS_TPSA>
53.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.0237254

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  13  8
10  14  8
13  17  8
14  18  8
15  20  8
17  19  8
18  19  8
2  16  8
2  20  8
5  11  8
5  12  8
6  11  8
6  8  8
7  12  8
7  8  8
9  15  8
9  16  8

$$$$