ContaminantDB: Showing structure for CHEM043150: 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid

53260165
  -OEChem-10101914563D

24 25  0     0  0  0  0  0  0999 V2000
   -0.3045    2.4016   -1.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035    2.5349    1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -0.6212    0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    0.4984    0.0240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -1.8067   -0.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -0.5546    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852    0.6732    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120   -0.4729    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794    0.7139    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -1.7416   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -1.7007   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -0.4300    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    1.9347    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -0.0144    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676   -1.4145   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960    1.6711    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -2.7212   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -2.6320   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778   -0.3737   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    0.4378    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244   -1.3204    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -2.1489   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929    0.6408    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    3.2493   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53260165

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.15
11 -0.15
12 0.14
13 0.63
14 0.14
15 0.14
16 0.15
17 0.15
18 0.15
2 -0.57
22 0.15
23 0.15
24 0.5
3 0.86
4 -0.71
5 -0.71
6 -0.02
7 0.09
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
032CAF8500000001

> <PUBCHEM_MMFF94_ENERGY>
49.1946

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.634

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18340487875818612306
10967382 1 18122906696423860154
11132069 177 18413102862285817218
11680611 10 17681262266403275282
11680986 33 17905045107468252298
11806522 49 18197772417547904703
12032990 46 18411423933605159298
12382932 28 18341332214728182899
13132413 78 18411704317591507837
13140716 1 18338794645376803010
14614273 12 18118118078714437660
15375462 189 18260550013093328267
16945 1 18341901736049904880
193761 8 17834677097798703826
20201158 50 18408321085879301427
20510252 161 18271241621681264184
20588541 1 18410012126209679647
21029758 27 18261120724026038943
21267235 1 18411147947496536587
21501502 16 18120654630812917034
221490 88 17975978983654240059
2334 1 18194964273503588394
23402539 116 18411692193299790302
23419403 2 15012231934735014011
23463225 33 18408603677742473494
23557571 272 18342465794300321046
23559900 14 18340762634168143706
2748010 2 18339075024798950358
3071541 158 18261672683221550973
3312278 4 18409731733538256474
34934 24 18410846638413373163
353137 74 18189894223402994770
427121 178 15980361767436458193
528886 8 18411695491438989210
53655031 270 18410294679465690418
537710 114 18336554927163559988
5493415 88 18264490770262778867
7364860 26 18054226806549185513
81228 2 18264784155093786264
8809292 202 18260552263587788339

> <PUBCHEM_SHAPE_MULTIPOLES>
282.01
5.4
2.41
0.72
1.08
1.14
-0.03
-2.35
0.03
-0.5
0
-0.02
0.32
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.88

> <PUBCHEM_SHAPE_VOLUME>
154.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043150: 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid

Structure for CHEM043150: 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid