ContaminantDB: Showing structure for CHEM004248: sec-Butylamine

24874
  -OEChem-09042104223D

16 15  0     1  0  0  0  0  0999 V2000
    0.6038   -1.3908   -0.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -0.0159    0.3372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7605    0.6751   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465    0.7534   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -0.0217    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -0.0374    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    1.7049    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753    0.7435   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    1.7832    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    0.7926   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    0.2879    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -1.0056   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.1465    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164    0.5761   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759   -1.9504    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -1.8163    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24874

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
1
5
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
15 0.36
16 0.36
2 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000612A00000004

> <PUBCHEM_MMFF94_ENERGY>
-5.4727

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8933553420530992619
16714656 1 18264212585183329708
20096714 4 18410571837826325056
21015797 1 8790301353414766544
21040471 1 18339359789694274952
24536 1 18193541299277710561
29004967 10 18261401043893910929
5460574 1 10015592704851133449
5943 1 16811226785349999756

> <PUBCHEM_SHAPE_MULTIPOLES>
97.92
2.37
1.12
0.64
0.6
0.34
0.01
-0.41
0.04
-0.28
-0.09
0.01
-0.02
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
163.419

> <PUBCHEM_SHAPE_VOLUME>
68.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004248: sec-Butylamine

Structure for CHEM004248: sec-Butylamine