ContaminantDB: Showing structure for CHEM011595: 1H-Benzotriazole, 4(or 5)-methyl-

25902
  -OEChem-10091910143D

17 18  0     0  0  0  0  0  0999 V2000
   -1.5399   -0.3665   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    1.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.9034   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766   -0.4330   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    0.9013    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -1.4940   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    1.2276    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.4581    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.1552   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.1798    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   -2.5289   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    2.2605    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -1.1433    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046   -1.7150   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -2.3136    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -1.9463   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    0.4094    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  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
M  END
> <PUBCHEM_COMPOUND_CID>
25902

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.31
10 -0.15
11 0.15
12 0.15
16 0.15
17 0.15
2 -0.23
3 -0.42
4 -0.15
5 0.23
6 -0.15
7 -0.15
8 0.26
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 4 5 rings
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000652E00000001

> <PUBCHEM_MMFF94_ENERGY>
17.0299

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.253

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339912818199396266
12423570 1 7950524222063134912
12897270 3 18410291436464656110
14128692 85 18411989056890796558
16945 1 18266740173384193604
18185500 45 18192993725264939482
21040471 1 18050568439321622756
23552423 10 18261115162159409134
241688 4 18336265660857653136
2748010 2 18411134749008742972
29004967 10 18336830895638632850
5084963 1 18272937149920313002

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
3.3
1.78
0.59
0.45
0.05
0
-0.7
0
0.19
0
-0.04
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
414.073

> <PUBCHEM_SHAPE_VOLUME>
107.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011595: 1H-Benzotriazole, 4(or 5)-methyl-

Structure for CHEM011595: 1H-Benzotriazole, 4(or 5)-methyl-