11478
  -OEChem-05142404072D

 41 43  0     1  0  0  0  0  0999 V2000
    6.1248    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8568    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    4.1138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    2.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    2.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    2.2304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    3.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    3.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    3.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908    3.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1248    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8568    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1248    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8568    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8568    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010    3.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    4.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    4.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    3.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    3.7918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    3.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    1.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    1.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    1.2163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.4241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    1.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1248    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2 21  1  0  0  0  0
  2 41  1  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
223

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAAAAAAA8WLFiAAAAAAABAAAAHgAACAAADBSgmAYxCIMAAgCIAiDSCAICAAAgAAAIiAFICIiJNjKAFRCAcAAswAEJmAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-2-phenyl-acetic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-2-phenylacetic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-2-phenylacetic acid;1,3,5,7-tetrazatricyclo[3.3.1.1<SUP>3,7</SUP>]decane

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-2-phenylacetic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanyl-2-phenyl-ethanoic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
madelic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O3.C6H12N4/c9-7(8(10)11)6-4-2-1-3-5-6;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5,7,9H,(H,10,11);1-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
UXNFIJPHRQEWRQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
292.15354051

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
292.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1N2CN3CN1CN(C2)C3.C1=CC=C(C=C1)C(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1N2CN3CN1CN(C2)C3.C1=CC=C(C=C1)C(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
70.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.15354051

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  3
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$