ContaminantDB: Showing structure for CHEM008744: Aromatic amine with cyclo amino carbonyls (PROVISIONAL)

126154
  -OEChem-09292100493D

21 22  0     1  0  0  0  0  0999 V2000
   -0.6680   -2.6567   -0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    1.9280   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.7689   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -1.5085   -0.1782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -0.3959    0.5188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1479   -0.1704    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    1.3520    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    1.8211   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -1.6269   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.8887    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.4005    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -0.4075    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -0.6555    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -0.5490   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102    1.7195   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    1.6984    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    1.8766   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    2.7869    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -0.4224    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -0.5046    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -2.3062   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126154

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.57
11 0.36
2 -0.57
21 0.37
3 -0.66
4 -0.73
5 0.36
8 0.3
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 donor
5 3 5 6 7 8 rings
6 3 4 5 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0001ECCA00000001

> <PUBCHEM_MMFF94_ENERGY>
34.0432

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.47

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12027069040848956466
16945 1 18122063100659845097
18185500 45 17329711431918921618
193761 8 18338797930784021994
21040471 1 18411699919550043928
23552423 10 18265616477011884165
241688 4 16897368607774974697
2748010 2 18408888425447359973
29004967 10 17835241138647035499
5084963 1 18130784521158962491
528886 8 18195521485164255721
66348 1 18409451401043854509

> <PUBCHEM_SHAPE_MULTIPOLES>
204.67
2.8
2.44
0.66
0.82
0.43
0.03
-0.58
0.16
-0.67
-0.38
0.02
0.01
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.281

> <PUBCHEM_SHAPE_VOLUME>
115.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008744: Aromatic amine with cyclo amino carbonyls (PROVISIONAL)

Structure for CHEM008744: Aromatic amine with cyclo amino carbonyls (PROVISIONAL)