ContaminantDB: Showing structure for CHEM014995: Benzenamine, N-(1-methylethyl)-

13032
  -OEChem-10091910453D

23 23  0     0  0  0  0  0  0999 V2000
    1.1425   -0.7279    0.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    0.1812   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -0.5919   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941    1.0684    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939   -0.3619    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -1.3004    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    0.9576   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -0.9321    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    1.3259   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    0.3810   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.8147   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611   -1.6716    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    0.0890   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -1.2580    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -1.2124   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    1.6668    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    1.7611    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693    0.4664    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485   -2.3287    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    1.7345   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -1.6678    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    2.3479   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538    0.6677   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13032

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
12
11
10
1
9
6
7
8
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.87
10 -0.15
12 0.4
19 0.15
2 0.37
20 0.15
21 0.15
22 0.15
23 0.15
5 0.1
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
3 2 3 4 hydrophobe
6 5 6 7 8 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>
000032E800000002

> <PUBCHEM_MMFF94_ENERGY>
30.7309

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413384345705100600
10857977 72 18262232330418805633
11062470 55 13479134592367583015
12032990 46 18335991968688912139
12716758 59 18408602552313310051
12897270 3 18410573976593230110
12932741 1 18343862221159112732
12932764 1 18341894099587788826
13024252 1 16515408469323419907
14325111 11 18409449176361526052
14390081 3 18412820283175457257
15219456 202 18273212032296362560
15775835 57 18115311068262133448
16945 1 18187361047565560653
19973954 147 18413108385445253520
20201158 50 18201722816876535758
20645464 45 18271232898185954432
20871998 184 18269844266814546175
21040471 1 18261670351133228853
23552423 10 18041563649385175430
2748010 2 18264485276999405781
3248919 1 17095239237318686458
369184 2 17917710223089480025
5084963 1 18410017632473602760
6333449 129 18411134736392885831

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
5.2
1.37
0.79
2.38
0.08
0.07
-0.09
-0.23
-0.4
0.07
0.34
0.1
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.512

> <PUBCHEM_SHAPE_VOLUME>
118.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014995: Benzenamine, N-(1-methylethyl)-

Structure for CHEM014995: Benzenamine, N-(1-methylethyl)-