131938
  -OEChem-04162404072D

 38 39  0     1  0  0  0  0  0999 V2000
    3.4037   -0.1102    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338    1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003   -0.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3998   -0.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6678   -1.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357   -0.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9357   -1.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0418    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -0.1169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0418   -1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357   -1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8018    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8018   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6678   -0.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2716    0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423    0.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464    0.8668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482    0.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    0.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482   -2.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464   -2.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -1.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267   -1.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2003    0.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4032    0.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4032   -2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2003   -2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2047   -0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    0.8599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749    0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2047   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    1.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0707    1.6723    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  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  6  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  1  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAIAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACwAAAAHggQCCAADSjJgAQACALAAhAIQACQCIAAAAAAAAAAAIGIAAACABIAgCAEQAAEEACQAAGYyPCOgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4aR,6S,8aR)-6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4aR,6S,8aR)-6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,4<I>a</I><I>R</I>,6<I>S</I>,8<I>a</I><I>R</I>)-6-(phosphonomethyl)-1,2,3,4,4<I>a</I>,5,6,7,8,8<I>a</I>-decahydroisoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3S,4aR,6S,8aR)-6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4aR,6S,8aR)-6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4aR,6S,8aR)-6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20NO5P/c13-11(14)10-4-9-3-7(6-18(15,16)17)1-2-8(9)5-12-10/h7-10,12H,1-6H2,(H,13,14)(H2,15,16,17)/t7-,8-,9+,10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
STIRHCNEGQQBOY-QEYWKRMJSA-N

> <PUBCHEM_XLOGP3_AA>
-2.9

> <PUBCHEM_EXACT_MASS>
277.10790974

> <PUBCHEM_MOLECULAR_FORMULA>
C11H20NO5P

> <PUBCHEM_MOLECULAR_WEIGHT>
277.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2CNC(CC2CC1CP(=O)(O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CP(=O)(O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.10790974

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
11  17  6
16  18  5
8  19  5
9  20  5

$$$$