view test-data/CID_2244.sdf @ 0:88f229c63734 draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
author bgruening
date Sat, 20 May 2017 08:38:05 -0400
parents
children
line wrap: on
line source

2244
  -OEChem-05151212332D

 21 21  0     0  0  0  0  0  0999 V2000
    3.7320   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  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
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2244

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetoxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-acetyloxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-acetyloxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetyloxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetoxybenzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
BSYNRYMUTXBXSQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
180.042259

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
180.15742

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC=CC=C1C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC=CC=C1C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.042259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

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

$$$$

PKR`}4 humann_unpack_pathways-4033827c76b8/.hg_archival.txtUTE`PKR(T7 humann_unpack_pathways-4033827c76b8/customizemapping.pyUTE`PKR28I J8 humann_unpack_pathways-4033827c76b8/customizemetadata.pyUTE`PKR.}OW C bhumann_unpack_pathways-4033827c76b8/humann_genefamilies_genus_levelUTE`PKRr6S X9 +humann_unpack_pathways-4033827c76b8/humann_infer_taxonomyUTE`PKR0jZ > humann_unpack_pathways-4033827c76b8/humann_unpack_pathways.xmlUTE`PKRa^B. humann_unpack_pathways-4033827c76b8/macros.xmlUTE`PKREE.^X !humann_unpack_pathways-4033827c76b8/static/images/731303924-page_DENITRIFICATION-PWY.pngUTE`PKR75m: Yghumann_unpack_pathways-4033827c76b8/test-data/barplot1.pngUTE`PKR/TG": humann_unpack_pathways-4033827c76b8/test-data/barplot2.pdfUTE`PKRL\i' : Shumann_unpack_pathways-4033827c76b8/test-data/barplot3.svgUTE`PKR9S: humann_unpack_pathways-4033827c76b8/test-data/barplot4.pngUTE`PKRP;^ humann_unpack_pathways-4033827c76b8/test-data/cpm_community_renormalized_pathway_abundance.tsvUTE`PKRCEoLL 7humann_unpack_pathways-4033827c76b8/test-data/demo-taxonomic-profile.tabularUTE`PK