16194416
  -OEChem-05102419092D

 45 49  0     0  0  0  0  0  0999 V2000
   10.9007   -2.0742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0721   -0.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9545   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9007   -0.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884   -2.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8564    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9545   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4843   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4843   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0721   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0231   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0231   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    2.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7551    1.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2208    2.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -0.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414    1.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8805   -2.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6254    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5247   -2.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5247   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    1.1663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 22  2  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 16  2  0  0  0  0
  9 40  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
 28 29  2  0  0  0  0
 28 41  1  0  0  0  0
 29 42  1  0  0  0  0
 30 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16194416

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
818

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABAAAAAAAAAAAAAAAAAAWJEAAAwQAAAAAAAAEAB8AAAHgQYAAAADAzh1gY/xpNMFEioA7939ASSmCH1IjAZ2CE+bNgMJvrk/ZuGOSjkyBHI6Ye4QAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E)-2-(2-furyl)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6E)-2-(2-furanyl)-5-imino-6-[[1-(4-methoxyphenyl)-2-pyrrolyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>)-2-(furan-2-yl)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME>
(6E)-2-(furan-2-yl)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E)-5-azanylidene-2-(furan-2-yl)-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-2-(2-furyl)-5-imino-6-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H15N5O3S/c1-28-15-8-6-13(7-9-15)25-10-2-4-14(25)12-16-18(22)26-21(23-19(16)27)30-20(24-26)17-5-3-11-29-17/h2-12,22H,1H3/b16-12+,22-18?

> <PUBCHEM_IUPAC_INCHIKEY>
TYNJPKWWVKKUQA-ISFDWQSPSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
417.08956053

> <PUBCHEM_MOLECULAR_FORMULA>
C21H15N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
417.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)N2C=CC=C2C=C3C(=N)N4C(=NC3=O)SC(=N4)C5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)N2C=CC=C2/C=C/3\C(=N)N4C(=NC3=O)SC(=N4)C5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.08956053

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  15  8
11  20  8
11  21  8
14  17  8
15  17  8
2  26  8
2  29  8
20  23  8
21  24  8
23  25  8
24  25  8
26  27  8
27  28  8
28  29  8
5  10  8
5  14  8

$$$$