1589755
  -OEChem-05102409522D

 40 43  0     0  0  0  0  0  0999 V2000
    3.7123   -6.1701    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    2.8139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -1.5823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988    1.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    4.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    0.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -1.5823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    5.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    3.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -0.6313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    4.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123   -3.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    3.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123   -2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    5.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811    1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -3.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463   -3.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123   -0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934    1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    4.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    6.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -4.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463   -4.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7123   -5.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    1.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    2.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    3.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    6.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153   -3.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -3.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    4.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    6.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    0.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    5.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153   -4.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -4.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 37  1  0  0  0  0
  7 15  2  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 21  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 31  1  0  0  0  0
 17 24  2  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 26  1  0  0  0  0
 19 33  1  0  0  0  0
 20 27  2  0  0  0  0
 20 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 38  1  0  0  0  0
 26 28  2  0  0  0  0
 26 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1589755

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oABkAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgYYQAAADAqF2iCx0IbIEAiuAiVydACC1CthB7gdiCAgZpiIKKLBm5GEIAhokQJIyCcQgAAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[(1-phenyl-5-tetrazolyl)thio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

> <PUBCHEM_IUPAC_NAME>
N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[(1-phenyltetrazol-5-yl)thio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12ClN7OS2/c18-12-8-6-11(7-9-12)15-20-16(22-28-15)19-14(26)10-27-17-21-23-24-25(17)13-4-2-1-3-5-13/h1-9H,10H2,(H,19,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
XYCPVZWZTAVBMS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
429.0233281

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12ClN7OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
429.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=NSC(=N3)C4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=NSC(=N3)C4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.0233281

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  8
12  16  8
12  17  8
13  19  8
13  20  8
16  23  8
17  24  8
19  26  8
20  27  8
23  25  8
24  25  8
26  28  8
27  28  8
3  10  8
3  15  8
5  14  8
5  8  8
7  15  8
7  21  8
8  11  8
9  11  8
9  14  8

$$$$