1017695
  -OEChem-05042413492D

 47 51  0     0  0  0  0  0  0999 V2000
    8.2619   -1.7990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.4698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007   -2.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8497   -2.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8497   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    1.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6581   -3.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6581   -0.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  2  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 12  2  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  2  0  0  0  0
  8 31  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 39  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 41  1  0  0  0  0
 25 29  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  2  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1017695

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABEAAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAAAFgB/AAAHgYYAAAADAqB3iQ30bfMEAiuAyVzdACT8Kt1j7hN2D04ZtiIKLLhn5GEIQhglALozacciICOgABAQAATAQAAAICAACYCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]-2-chloranyl-5-(1,2,4-triazol-4-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H16ClN5OS/c1-14-16(23-28-20-6-2-3-8-21(20)31-23)5-4-7-19(14)27-22(30)17-11-15(9-10-18(17)24)29-12-25-26-13-29/h2-13H,1H3,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
MCVXWJVUIFUNIG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
445.0764090

> <PUBCHEM_MOLECULAR_FORMULA>
C23H16ClN5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
445.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC=C1NC(=O)C2=C(C=CC(=C2)N3C=NN=C3)Cl)C4=NC5=CC=CC=C5S4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC=C1NC(=O)C2=C(C=CC(=C2)N3C=NN=C3)Cl)C4=NC5=CC=CC=C5S4

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.0764090

> <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  13  8
11  14  8
13  16  8
14  16  8
17  22  8
17  23  8
18  19  8
18  24  8
19  25  8
2  12  8
2  18  8
21  22  8
21  26  8
23  27  8
24  28  8
25  29  8
26  27  8
28  29  8
5  12  8
5  19  8
6  30  8
6  31  8
7  30  8
7  8  8
8  31  8
9  10  8
9  11  8

$$$$