ContaminantDB: Showing structure for CHEM016953: N-Acetyl-m-toluidine

10843
  -OEChem-10091912043D

22 22  0     0  0  0  0  0  0999 V2000
    2.8091    1.1142    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -0.7595   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -1.0266    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    1.1863   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552    0.9195   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    1.7461   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027   -1.3502    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -0.0967   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -1.0663   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -2.1080    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    1.8900   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    1.3679    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    2.8255   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -1.7771   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -2.2769   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818   -1.6036    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550   -0.8610   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380   -1.6765    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131   -0.5169   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088   -1.7143   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10843

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.57
11 0.06
12 0.15
13 0.15
14 0.15
15 0.15
16 0.37
2 -0.55
3 0.12
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
6 3 4 5 6 7 8 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>
00002A5B00000001

> <PUBCHEM_MMFF94_ENERGY>
29.8644

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340758321197967977
11769659 78 18409162216600938482
12032990 46 18409733997186611395
12897270 3 18410572864302143492
12932764 1 17531242803785966384
13024252 1 16588313748129517953
14144814 61 18337107869938101122
14325111 11 18410575072042051044
16945 1 18194682570872421093
19973954 147 18411983529347222092
20201158 50 18272088241002249406
20871998 184 18202002122994969447
23402539 116 18341039774784504623
23463225 33 18409449154992314526
23552423 10 18260268538190119330
25610 137 18336269053876502965
2748010 2 18339633525203475141
3248919 1 17489309637873516924
369184 2 18335138669976278593
6333449 129 18341047419905172141

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
5.8
1.64
0.6
3.18
0.34
0
-1.99
0
-0.64
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.275

> <PUBCHEM_SHAPE_VOLUME>
125

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016953: N-Acetyl-m-toluidine

Structure for CHEM016953: N-Acetyl-m-toluidine