4189999
  -OEChem-05181317202D

 30 32  0     1  0  0  0  0  0999 V2000
    9.0084    0.1497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3450    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010   -2.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -1.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  1  0  0  0  0
  5 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4189999

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
435

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccJzOAJAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAA4HgQIiCAADATF2ASwB4AAARikQjBjAIADAIAgKBBIiBgmCJgIJqKgERKAMAAkwBEoiAeAQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-hydroxythieno[2,3-d]diazaborinin-2-yl)-phenoxy-phosphinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1-hydroxy-2-thieno[2,3-d]diazaborinyl)-phenoxyphosphinic acid

> <PUBCHEM_IUPAC_NAME>
(1-hydroxythieno[2,3-d]diazaborinin-2-yl)-phenoxyphosphinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-oxidanylthieno[2,3-d][1,2,3]diazaborinin-2-yl)-phenoxy-phosphinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1-hydroxythieno[2,3-d]diazaborin-2-yl)-phenoxy-phosphinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10BN2O4PS/c15-12-11-9(6-7-20-11)8-13-14(12)19(16,17)18-10-4-2-1-3-5-10/h1-8,15H,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
VCHDAPGCLYTRAC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
308.019195

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10BN2O4PS

> <PUBCHEM_MOLECULAR_WEIGHT>
308.057862

> <PUBCHEM_OPENEYE_CAN_SMILES>
B1(C2=C(C=CS2)C=NN1P(=O)(O)OC3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
B1(C2=C(C=CS2)C=NN1P(=O)(O)OC3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.019195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  13  8
1  9  8
10  12  8
12  13  8
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
9  10  8

$$$$