54693363
  -OEChem-04252402562D

 43 45  0     0  0  0  0  0  0999 V2000
    5.5443    1.3818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.5771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -2.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.2277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1279   -2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453   -2.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356   -2.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -0.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -0.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8179   -3.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8179   -0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -0.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -0.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4379   -3.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4379   -0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5910   -3.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4379   -3.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6648   -2.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  2  0  0  0  0
  5 23  1  0  0  0  0
  5 40  1  0  0  0  0
  6 25  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  8 38  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 14 20  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693363

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABwAAAHgQQCAAADATF2gazt5LIFgisAiNydACC+alhKDgJmIQuSMiMJiLEuRuEcCAu1xPIuQeQwIAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)thio]-N-[2-(4-methoxyphenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(7-hydroxy-5-oxo-4<I>H</I>-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]-<I>N</I>-[2-(4-methoxyphenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(4-methoxyphenyl)ethyl]-2-[(7-oxidanyl-5-oxidanylidene-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(7-hydroxy-5-keto-4H-thiazolo[4,5-b]pyridin-2-yl)thio]-N-[2-(4-methoxyphenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17N3O4S2/c1-24-11-4-2-10(3-5-11)6-7-18-14(23)9-25-17-20-16-15(26-17)12(21)8-13(22)19-16/h2-5,8H,6-7,9H2,1H3,(H,18,23)(H2,19,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
FICVPGHLAOAHHB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
391.06604838

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
391.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CCNC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CCNC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.06604838

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  15  8
1  22  8
12  13  8
12  14  8
13  19  8
14  20  8
15  17  8
15  23  8
19  21  8
20  21  8
23  24  8
24  25  8
8  17  8
8  25  8
9  17  8
9  22  8

$$$$