11502243
  -OEChem-04252404112D

 44 47  0     0  0  0  0  0  0999 V2000
    9.7260   -3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -4.3047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -2.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -2.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  2  0  0  0  0
  7 20  2  0  0  0  0
  7 25  1  0  0  0  0
  8 27  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 19 41  1  0  0  0  0
 21 26  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11502243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQBEAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAAAFgB/AAAHQYQAAAADCrBWiw1sdfIEAi0BiJjZACj0KlxDbhJ2LgoRpiIqKLh29GEJAxokALoyC8QgEAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-1-piperidyl]methyl]-2-fluoro-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[4-[(6-chloro-4-thieno[2,3-d]pyrimidinyl)amino]-1-piperidinyl]methyl]-2-fluorobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-fluorobenzonitrile

> <PUBCHEM_IUPAC_NAME>
5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-fluorobenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[4-[(6-chloranylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidino]methyl]-2-fluoro-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
IENZFHBNCRQMNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
401.0877226

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17ClFN5S

> <PUBCHEM_MOLECULAR_WEIGHT>
401.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1NC2=C3C=C(SC3=NC=N2)Cl)CC4=CC(=C(C=C4)F)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1NC2=C3C=C(SC3=NC=N2)Cl)CC4=CC(=C(C=C4)F)C#N

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.0877226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
15  18  8
15  19  8
16  17  8
17  20  8
17  21  8
18  22  8
19  23  8
2  20  8
2  26  8
21  26  8
22  24  8
23  24  8
6  16  8
6  25  8
7  20  8
7  25  8

$$$$