54676489
  -OEChem-05142414392D

 29 31  0     0  0  0  0  0  0999 V2000
    5.5443   -0.4256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -3.0849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    3.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    0.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -1.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    0.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -1.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -2.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 18  3  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676489

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMQBAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAAAHwQQCAAADAyB2AgwwYLAAgicBiVSUACjAIBhKhkIiBQAbMgIpmLg0dGEcAxm1AHo2Q+QEAIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-fluoroanilino)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-fluoroanilino)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-fluoroanilino)-7-hydroxy-5-oxo-4<I>H</I>-thieno[3,2-b]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-(3-fluoroanilino)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3-fluorophenyl)amino]-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-fluoroanilino)-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H8FN3O2S/c15-7-2-1-3-8(4-7)17-14-9(6-16)12-13(21-14)10(19)5-11(20)18-12/h1-5,17H,(H2,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
QUYUSYKRTLHZPF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
301.03212584

> <PUBCHEM_MOLECULAR_FORMULA>
C14H8FN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
301.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)F)NC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)F)NC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.03212584

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  10  8
1  9  8
10  11  8
12  14  8
13  16  8
13  17  8
14  15  8
16  19  8
17  20  8
19  21  8
20  21  8
5  15  8
5  8  8
8  11  8
8  9  8
9  12  8

$$$$