1249482
  -OEChem-05142407452D

 31 33  0     0  0  0  0  0  0999 V2000
    4.6783    0.6402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.1645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.9475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819    1.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    2.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249    2.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -1.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  2  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  2  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1249482

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
315

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHAQQAAAACAiBVwQz0bdIEAikASZiZACD8KlhCrhJmDw4ZJiIaKLgmZGUIAhogALoyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(1,3-benzothiazol-2-yl)-N2,N2-dimethyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
6-(1,3-benzothiazol-2-yl)-N2,N2-dimethyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(1,3-benzothiazol-2-yl)-2-<I>N</I>,2-<I>N</I>-dimethyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
6-(1,3-benzothiazol-2-yl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(1,3-benzothiazol-2-yl)-N2,N2-dimethyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-amino-6-(1,3-benzothiazol-2-yl)-s-triazin-2-yl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N6S/c1-18(2)12-16-9(15-11(13)17-12)10-14-7-5-3-4-6-8(7)19-10/h3-6H,1-2H3,(H2,13,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
RTZTYHJWJXYHPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
272.08441558

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N6S

> <PUBCHEM_MOLECULAR_WEIGHT>
272.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=NC(=NC(=N1)N)C2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=NC(=NC(=N1)N)C2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.08441558

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1  10  8
1  8  8
13  15  8
14  16  8
15  16  8
3  10  8
3  9  8
4  11  8
4  12  8
5  11  8
5  19  8
6  12  8
6  19  8
8  13  8
8  9  8
9  14  8

$$$$