1017
  -OEChem-01250809562D

 18 18  0     0  0  0  0  0  0999 V2000
    6.0010    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
177

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAwCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phthalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
phthalic acid

> <PUBCHEM_IUPAC_NAME>
phthalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phthalic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phthalic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/f/h9,11H

> <PUBCHEM_CACTVS_XLOGP>
1.3

> <PUBCHEM_EXACT_MASS>
166.026609

> <PUBCHEM_MOLECULAR_FORMULA>
C8H6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
166.13084

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.026609

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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_SUBSTANCE_ID>
26710444

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
PHT

> <PUBCHEM_EXT_DATASOURCE_REGID>
10691.13

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 1QPR
Quinolinate Phosphoribosyltransferase (Qaprtase) From Mycobacterium Tuberculosis In Complex With Phthalate And Prpcp
Transferase
Quinolinate Phosphoribosyltransferase (Qaprtase) From Mycobacterium Tuberculosis In Complex With Phthalate And Prpcp Prtase, De Novo Nad Biosynthesis, Prpp, Transferase, Phosphoribosyltransferase, Quinolinic Acid, Structural Genomics, Psi, Protein Structure Initiative, Tb Structural Genomics Consortium, Tbsgc Mol_id: 1; Molecule: Quinolinic Acid Phosphoribosyltransferase; Chain: A, B, C, D, E, F; Synonym: Nicotinate-Nucleotide Pyrophosphorylase (Carboxylating); Ec: 2.4.2.19; Engineered: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
PHT

> <PUBCHEM_XREF_EXT_ID>
10691.13

> <PUBCHEM_NCBI_MMDB_ID>
10691

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/MMDB/mmdb.shtml

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=10691

> <PUBCHEM_CID_ASSOCIATIONS>
1017  1

> <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$