2953653
  -OEChem-04262423342D

 44 48  0     0  0  0  0  0  0999 V2000
    3.4090    0.4284    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7362    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8627    0.1719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -0.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8138    1.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749    0.9810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8627    1.7900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7600    0.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3436    0.9810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2749    0.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2749    0.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2749    0.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7749    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7749    1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8138    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361   -0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7749    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7749    1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7600    1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7749    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -1.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0706    2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045   -1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -2.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0849   -0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0849    2.3839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4649   -0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4649    2.3839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9649    1.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    0.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    1.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -2.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6600    2.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2632    3.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4813    2.9288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -0.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874   -3.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5 23  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  7 36  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 18  2  0  0  0  0
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 14 18  1  0  0  0  0
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 15 33  1  0  0  0  0
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 18 34  1  0  0  0  0
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 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 31  2  0  0  0  0
 29 43  1  0  0  0  0
 30 31  1  0  0  0  0
 30 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2953653

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABGAAAAAAAAAAAAAAAAAWLEgAAwYAAAAAAWAAAB/AAAHgYYAAAADA6B2yAz1IbIFEiuAqdydAKS2ItlJ7gdiCH2btiOLrLlv7+HOSjk3BPY7YeY3/LuDAAAAACBAAAYAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(2,4-dichlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2,4-dichlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(2,4-dichlorophenyl)-<I>N</I>-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-(2,4-dichlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(2,4-dichlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2,4-dichlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H13Cl2N5O2S/c1-11-25-26-21-28(11)27-20(31-21)12-2-5-14(6-3-12)24-19(29)18-9-8-17(30-18)15-7-4-13(22)10-16(15)23/h2-10H,1H3,(H,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
YJOYTQQCKRNIPB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
469.0167012

> <PUBCHEM_MOLECULAR_FORMULA>
C21H13Cl2N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
470.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN=C2N1N=C(S2)C3=CC=C(C=C3)NC(=O)C4=CC=C(O4)C5=C(C=C(C=C5)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C2N1N=C(S2)C3=CC=C(C=C3)NC(=O)C4=CC=C(O4)C5=C(C=C(C=C5)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.0167012

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  22  8
11  14  8
11  15  8
13  18  8
13  19  8
14  18  8
15  19  8
17  24  8
20  25  8
21  26  8
21  27  8
24  25  8
26  29  8
27  30  8
29  31  8
3  12  8
3  16  8
30  31  8
4  17  8
4  20  8
6  16  8
6  22  8
6  8  8
8  12  8
9  10  8
9  16  8

$$$$