ContaminantDB: Showing structure for CHEM043425: metabolite BH 515-2 of Quinmerac

13309794
  -OEChem-10101915043D

23 24  0     0  0  0  0  0  0999 V2000
   -4.2425   -1.0125   -0.0311 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    2.2128   -1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    1.3359    0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327    1.8232    0.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756   -0.9149    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    1.2939    0.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -1.1147   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    0.1369    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    0.1524    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -1.1310   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -2.3027   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    0.0594    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   -1.0285   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -2.2578   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    1.2345    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557    1.4441    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    0.0691    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032   -2.0820   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -3.2705   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -3.1881   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    2.2135    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873    3.0802   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225    1.3380    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13309794

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 -0.15
11 -0.15
12 0.09
13 0.18
14 -0.15
15 0.16
16 0.63
17 0.63
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.5
23 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.62
8 0.31
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 2 4 16 anion
3 3 5 17 anion
6 6 7 8 10 12 15 rings
6 7 8 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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_CONFORMER_ID>
00CB176200000001

> <PUBCHEM_MMFF94_ENERGY>
56.3674

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.828

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18338506461518893818
10493431 412 18269846328509559737
10608611 8 18341327877217343712
10967382 1 18266740177605528743
11132069 177 18341329002071526906
12390115 104 18129402443918093737
13140716 1 18050573133879451515
13221675 6 18336546113600687026
13380535 76 18340768152441632783
13583140 156 16877940482215394912
13862211 1 18339075003709839863
14144814 61 18408038511617485130
14614273 12 18261950757005916047
15042514 8 18266462194722787451
15196674 1 18411419509603766898
15209294 21 17917163723214204987
15219456 202 18059301954633671502
15309172 13 18337397028342304993
15442244 35 18409728457047772370
15775835 57 18335987471504439593
16945 1 18339080500861433047
17802600 8 18412258467072199105
17804303 29 18340772623528630254
18186145 218 18341897325435171908
18522853 276 18411981402989971715
19591789 44 18338235964272954234
200 152 18131343142386710303
20510252 161 18344148098387676865
20645477 70 17060071319972324038
21029758 11 18272082850976619913
21267235 1 18410301315375201170
21501502 16 18338511933243775955
21524375 3 18410573955271673167
2334 1 18338795611438521567
23402539 116 18342169016613766495
23463225 33 18408039611377143022
23557571 272 18201169822989642084
23559900 14 18272651200468836206
238 59 16165208247630808701
2748010 2 18267309724860877479
335352 9 18267305318509119182
350125 39 18411141363654491857
4214541 1 18411700985171334248
43471831 8 18334009454365889378
474 4 17024596822716351772
5104073 3 18411135827620554490
54173680 148 18193277613950473723
559249 180 18263074428073288346
6333449 129 18411416194036772453
69090 78 18272930561219305127
81228 2 18192703673270148531
8809292 202 18261956378638649627
9709674 26 18342463651212217822

> <PUBCHEM_SHAPE_MULTIPOLES>
323.26
7.23
2.34
0.68
4.96
0.04
-0.02
0.5
0.28
-1.54
-0.1
-0.25
0.16
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.615

> <PUBCHEM_SHAPE_VOLUME>
175.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043425: metabolite BH 515-2 of Quinmerac

Structure for CHEM043425: metabolite BH 515-2 of Quinmerac