15391
  -OEChem-05181315412D

 17 16  0     0  0  0  0  0  0999 V2000
    3.4030   -0.2015    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15391

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
104

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAICAAAAARAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isopropyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
propan-2-yl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
propan-2-yl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isopropyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
QPPQHRDVPBTVEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
140.023845

> <PUBCHEM_MOLECULAR_FORMULA>
C3H9O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
140.074922

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.023845

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$