ContaminantDB: Showing structure for CHEM016387: 1-Phenyl-3,3-dimethyltriazene

23654
  -OEChem-10091911313D

22 22  0     0  0  0  0  0  0999 V2000
    2.7746   -0.1315    0.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    0.1629   -0.6677 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -0.1760    0.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    0.0854   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    1.1941    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -1.1004   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    1.1170    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883   -1.1774   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771    0.8073   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -0.7127    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -0.0687    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    2.1227    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   -1.9695   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    0.9093   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    1.7773   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    0.4407   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086   -1.1311    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    0.0661    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -1.5138    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    1.9801    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -2.1005   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888   -0.1287    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23654

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.54
10 0.3
11 -0.15
12 0.15
13 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.06
4 0.18
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 4 5 6 7 8 11 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>
1

> <PUBCHEM_CONFORMER_ID>
00005C6600000001

> <PUBCHEM_MMFF94_ENERGY>
30.5022

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17988923396560873601
11062470 55 17095524006630154693
12932764 1 18113054930816374516
13024252 1 15647052651601843189
13296908 3 15068340111958147170
14144814 61 18410294713693455880
14325111 11 18341898471795658108
15669948 3 18271525406870591966
190213 19 18260827098723893946
19422 9 18260831496791679546
20279233 1 16774076267606772134
20645464 45 17060334123913691463
20645477 70 16878209905698489594
20715346 28 16630525159013224540
20871998 184 17917435388428043855
21061003 4 15285368292559257925
23402539 116 18059563690699935765
23552423 10 18048318044099581965
3248919 1 18342171155143190574
369184 2 17821446859186237501

> <PUBCHEM_SHAPE_MULTIPOLES>
211.43
6.55
1.23
0.91
4.34
0.03
0.06
-0.26
1.01
-0.61
0
0.55
-0.03
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.997

> <PUBCHEM_SHAPE_VOLUME>
125.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016387: 1-Phenyl-3,3-dimethyltriazene

Structure for CHEM016387: 1-Phenyl-3,3-dimethyltriazene