ContaminantDB: Showing structure for CHEM044025: 5,6-Dimethyl-1H-benzotriazole

77849
  -OEChem-10101915263D

20 21  0     0  0  0  0  0  0999 V2000
    2.1814   -1.1528    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    1.1528   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    0.0001    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605   -0.7104    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605    0.7103   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    0.7351   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -1.4851    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.4850   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -1.4460   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    1.4462    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -2.5680    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    2.5679   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -1.2007    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474   -1.2030   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -2.5321    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    2.5323   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    1.2007   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469    1.2034    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    0.0001    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77849

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.71
10 0.14
11 0.14
12 0.15
13 0.15
2 -0.71
20 0.27
3 0.57
4 -0.14
5 -0.14
6 0.29
7 0.29
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 1 2 3 6 7 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001301900000001

> <PUBCHEM_MMFF94_ENERGY>
29.3041

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.478

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409448132779425589
12423570 1 11613889939851743824
12897270 3 18410572928631772431
13380535 76 18339919291079146959
14325111 11 18410855455838683616
16945 1 18339635655390845537
19973954 147 18410576197070203605
20871998 184 18201722877074675839
21040471 1 18410573959434537792
21501502 16 18409729564521561221
23235685 24 18268142072168802121
23402655 69 18197200478961299269
23552423 10 18260832600492708014
23559900 14 18271249314569240406
241688 4 18408319986483497577
2748010 2 18411419513925108109
369184 2 18411980260639427747
5084963 1 18272654588105964371
528886 8 18339073796380320521

> <PUBCHEM_SHAPE_MULTIPOLES>
211.43
3.95
1.83
0.59
0.2
0
0
0
0
-0.72
0
-0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.409

> <PUBCHEM_SHAPE_VOLUME>
116.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044025: 5,6-Dimethyl-1H-benzotriazole

Structure for CHEM044025: 5,6-Dimethyl-1H-benzotriazole