ContaminantDB: Showing structure for CHEM013170: 2-Butanamine, N-(1-methylpropyl)-

12277
  -OEChem-10091910313D

28 27  0     1  0  0  0  0  0999 V2000
   -0.0044    0.3524    0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -0.4783    0.1788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1848   -0.4751   -0.1856 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4526    0.3819    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531    0.3824   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -1.3619    1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856   -1.3343   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    1.2783   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338    1.2545    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -1.1114   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   -1.1298    0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196    0.9493    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    1.0079    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -0.2729    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    1.0240   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -0.2761   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -2.1963    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -0.7910    2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -1.8192    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -2.1762   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -0.7459   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388   -1.7799   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.6882   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330    2.0232   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    1.8153   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508    0.6575    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.0470    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    1.7385    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12277

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
21
1
24
5
3
11
23
4
7
22
19
2
8
20
12
9
16
14
10
17
18
6
15
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
12 0.36
2 0.27
3 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 8 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00002FF500000015

> <PUBCHEM_MMFF94_ENERGY>
1.473

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14490199305871703205
12716758 59 17632296808618391582
12932741 1 15792279389529327351
14390081 3 18201996655143015720
15775835 57 18410860961981787656
18380122 1 15719391728536548787
20653085 51 18199767971170293512
20711978 78 17460020799682750386
21040471 1 17632283537243436343
21061003 4 17025981936251419698
23211744 41 15719657827667411954
23552423 10 18340761550939969806
29004967 10 16805321041987923011

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
4.23
1.48
1.28
0.02
0.09
-0.01
-2.25
0.03
-0.03
0.01
0.02
0.39
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.655

> <PUBCHEM_SHAPE_VOLUME>
119.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013170: 2-Butanamine, N-(1-methylpropyl)-

Structure for CHEM013170: 2-Butanamine, N-(1-methylpropyl)-