2311082
  -OEChem-05112411162D

 35 38  0     1  0  0  0  0  0999 V2000
    4.6783    1.5291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -2.0552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7244    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.2619    1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564   -1.2462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    2.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983   -2.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643   -2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -0.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910    2.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969    0.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    3.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969    2.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335   -3.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5307   -2.4765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 14  2  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2311082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAJgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/AAAHAwQgCAACAjFVgS90bJIECikQTRnZACD8KlxCjlI2Dw4ZJiIIKLgkZGEIAhggAJIyCcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]thiazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-2-thiazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_NAME>
N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-thiazol-2-yl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N3OPS2/c20-21(12-6-2-1-3-7-12,19-15-17-10-11-22-15)16-18-13-8-4-5-9-14(13)23-16/h1-11H,(H,17,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
YXBYBXICJONGGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
357.01594136

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12N3OPS2

> <PUBCHEM_MOLECULAR_WEIGHT>
357.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)P(=O)(C2=NC3=CC=CC=C3S2)NC4=NC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)P(=O)(C2=NC3=CC=CC=C3S2)NC4=NC=CS4

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.01594136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  9  8
10  11  8
10  15  8
11  16  8
12  17  8
13  18  8
15  20  8
16  21  8
17  19  8
18  19  8
2  14  8
2  22  8
20  21  8
22  23  8
3  8  3
6  11  8
6  9  8
7  14  8
7  23  8
8  12  8
8  13  8

$$$$