16194424
  -OEChem-04232418512D

 44 48  0     0  0  0  0  0  0999 V2000
   10.1575   -2.0742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3289   -0.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1575   -0.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3453   -2.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3453    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3453   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7411   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3289   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2800   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2800   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488    2.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119    1.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777    2.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -0.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -0.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.1093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1373   -2.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8822    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7816   -2.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7816   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3 20  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 22  2  0  0  0  0
  7 17  2  0  0  0  0
  7 20  1  0  0  0  0
  8 15  2  0  0  0  0
  8 42  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 24  2  0  0  0  0
 19 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 27  2  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 27 41  1  0  0  0  0
 28 29  2  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16194424

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
799

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABAAAAAAAAAAAAAAAAAAWJEAAAwQAAAAAAAAEAB8AAAHgQYAAAADAzh3gY/xJNMFEioA7939ASSmCH1IjAZ2CE+bNgMJvrk/ZuGOSjkyBHI6YeYgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H15N5O2S/c1-13-6-8-14(9-7-13)25-10-2-4-15(25)12-16-18(22)26-21(23-19(16)27)29-20(24-26)17-5-3-11-28-17/h2-12,22H,1H3/b16-12+,22-18?

> <PUBCHEM_IUPAC_INCHIKEY>
IBMRCYPEIWVKBK-ISFDWQSPSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
401.09464591

> <PUBCHEM_MOLECULAR_FORMULA>
C21H15N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
401.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C=CC=C2C=C3C(=N)N4C(=NC3=O)SC(=N4)C5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C=CC=C2/C=C/3\C(=N)N4C(=NC3=O)SC(=N4)C5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.09464591

> <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>
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  18  8
10  19  8
13  16  8
14  16  8
18  23  8
19  24  8
2  25  8
2  29  8
21  23  8
21  24  8
25  27  8
27  28  8
28  29  8
4  13  8
4  9  8
9  14  8

$$$$