4135023
  -OEChem-06191310202D

 43 47  0     0  0  0  0  0  0999 V2000
    2.0000    1.8660    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   17.2558    0.1340    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.6708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7115   -0.0613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7115   -1.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6577   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6577   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5238    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5238   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3898   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3898   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5238    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5238   -2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8179   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9267   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 24  2  0  0  0  0
  6 26  2  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 37  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  8 38  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 11 19  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 32  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  2  0  0  0  0
 20 33  1  0  0  0  0
 21 29  2  0  0  0  0
 21 34  1  0  0  0  0
 22 30  2  0  0  0  0
 22 35  1  0  0  0  0
 23 31  2  0  0  0  0
 23 36  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 29  1  0  0  0  0
 29 41  1  0  0  0  0
 30 31  1  0  0  0  0
 31 42  1  0  0  0  0
 32 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4135023

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABgGAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB/gAAHgRQAAABrAjB3gQ90bLIEAisAzV3dACD8Kl3Cj1J2D24ZPiIYPrg3bGUIYhogQLIy/cYCQAcAAAgAAgAAQAAAEAAEAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2,N5-bis(6-bromo-1,3-benzothiazol-2-yl)pyridine-2,5-dicarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N2,N5-bis(6-bromo-1,3-benzothiazol-2-yl)pyridine-2,5-dicarboxamide

> <PUBCHEM_IUPAC_NAME>
2-N,5-N-bis(6-bromo-1,3-benzothiazol-2-yl)pyridine-2,5-dicarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2,N5-bis(6-bromanyl-1,3-benzothiazol-2-yl)pyridine-2,5-dicarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N'-bis(6-bromo-1,3-benzothiazol-2-yl)isocinchomeronamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H11Br2N5O2S2/c22-11-2-5-13-16(7-11)31-20(25-13)27-18(29)10-1-4-15(24-9-10)19(30)28-21-26-14-6-3-12(23)8-17(14)32-21/h1-9H,(H,25,27,29)(H,26,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
WGACYCZMTIEMHE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
588.870044

> <PUBCHEM_MOLECULAR_FORMULA>
C21H11Br2N5O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
589.28234

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1Br)SC(=N2)NC(=O)C3=CN=C(C=C3)C(=O)NC4=NC5=C(S4)C=C(C=C5)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1Br)SC(=N2)NC(=O)C3=CN=C(C=C3)C(=O)NC4=NC5=C(S4)C=C(C=C5)Br

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
586.872091

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  17  8
11  19  8
11  32  8
12  13  8
12  20  8
13  21  8
14  15  8
14  22  8
15  23  8
18  25  8
18  32  8
19  27  8
20  28  8
21  29  8
22  30  8
23  31  8
25  27  8
28  29  8
3  12  8
3  16  8
30  31  8
4  14  8
4  17  8
9  13  8
9  16  8

$$$$