22518608
  -OEChem-05102420132D

 43 46  0     0  0  0  0  0  0999 V2000
    5.4641   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -2.6567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -2.7847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.7153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -0.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   -0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -1.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -2.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8 15  2  0  0  0  0
  8 23  1  0  0  0  0
  9 16  2  0  0  0  0
  9 24  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 40  1  0  0  0  0
 27 29  1  0  0  0  0
 27 41  1  0  0  0  0
 28 29  2  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22518608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sQBgAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAACB8AAAHwQQAAAACAjF1gy98ZPIEAisATd3dACDkK13GjBJ2Bm4dMiIYGrg2bGUIIhglgLoyGcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-fluorophenyl)-2-[4-oxo-3-(2-thienylmethyl)pteridin-2-yl]sulfanyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-fluorophenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-2-pteridinyl]thio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-fluorophenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide

> <PUBCHEM_IUPAC_NAME>
N-(2-fluorophenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-fluorophenyl)-2-[4-oxidanylidene-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-fluorophenyl)-2-[[4-keto-3-(2-thenyl)pteridin-2-yl]thio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14FN5O2S2/c20-13-5-1-2-6-14(13)23-15(26)11-29-19-24-17-16(21-7-8-22-17)18(27)25(19)10-12-4-3-9-28-12/h1-9H,10-11H2,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
FOLVBQULDGLBAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
427.05729522

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14FN5O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
427.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)NC(=O)CSC2=NC3=NC=CN=C3C(=O)N2CC4=CC=CS4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)NC(=O)CSC2=NC3=NC=CN=C3C(=O)N2CC4=CC=CS4)F

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.05729522

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  15  8
14  17  8
15  16  8
17  19  8
19  20  8
2  14  8
2  20  8
22  25  8
22  26  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
6  12  8
6  13  8
7  12  8
7  16  8
8  15  8
8  23  8
9  16  8
9  24  8

$$$$