9620030
  -OEChem-05132420262D

 49 52  0     0  0  0  0  0  0999 V2000
   11.4118   -3.1373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0250    0.2144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    1.1415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    2.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496    0.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4118    0.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9118    2.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    2.1707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2208    1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4118   -0.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1718    1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028    1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778   -0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5457   -0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9150    1.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3798    0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778   -1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5457   -1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8660    1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3308   -0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4118   -2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    1.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0740    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8147   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7861    2.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9190   -0.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8147   -1.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088   -1.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3268    1.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4597   -0.7521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971    2.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175    2.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    0.7692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    0.7692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432    2.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    3.1205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.7224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 45  1  0  0  0  0
 10 31  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  2  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9620030

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABGAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAAAB9AAAHgYYAAAADA7F2ySz1IduFEiqArdzdASS2CtlJ7AfiCEmbtiMLrLFv5uGOSjk2BPI6aeYgAAOBABAAAAAAAAIAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methyl-2-furyl)methyleneamino]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]thio]-N-[(E)-(5-methyl-2-furanyl)methylideneamino]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-<I>N</I>-[(<I>E</I>)-(5-methylfuran-2-yl)methylideneamino]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]thio]-N-[(E)-(5-methyl-2-furyl)methyleneamino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17Cl2N5O2S/c1-14-2-11-19(31-14)12-25-26-20(30)13-32-22-28-27-21(15-3-5-16(23)6-4-15)29(22)18-9-7-17(24)8-10-18/h2-12H,13H2,1H3,(H,26,30)/b25-12+

> <PUBCHEM_IUPAC_INCHIKEY>
BZEXZDAMPSURBV-BRJLIKDPSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
485.0480014

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17Cl2N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
486.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)C=NNC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)/C=N/NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.0480014

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
12  15  8
12  16  8
13  17  8
13  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  23  8
21  25  8
22  25  8
27  29  8
28  30  8
29  30  8
4  27  8
4  28  8
6  11  8
6  14  8
7  11  8
7  8  8
8  14  8

$$$$