ContaminantDB: Showing structure for CHEM009283: (2-Aminoethyl)carbamic acid

32412
  -OEChem-10091917033D

15 14  0     0  0  0  0  0  0999 V2000
   -2.5735    0.5261    0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -1.3434   -0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    0.7641   -0.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355   -0.2891    0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    0.3746   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.0939    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -0.1263   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    1.1956   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.5122   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -0.7132    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.9811    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    1.7509   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -0.4230    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464    0.4700   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -0.0931    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32412

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.37
13 0.36
14 0.36
15 0.5
2 -0.57
3 -0.73
4 -0.99
5 0.3
6 0.27
7 0.78

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
3 1 2 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00007E9C00000001

> <PUBCHEM_MMFF94_ENERGY>
-2.6191

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 7925910370074723304
14390081 3 9511463320817842662
15310529 11 12540688228253156888
16714656 1 18260828172307449404
21040471 1 18341907246693470701
29004967 10 16081087078084154548
5460574 1 18411136926741849648

> <PUBCHEM_SHAPE_MULTIPOLES>
122.36
3.9
0.92
0.71
1.43
0.2
0.01
0.3
-0.58
-0.36
0.06
0.1
-0.04
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
220.421

> <PUBCHEM_SHAPE_VOLUME>
78.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009283: (2-Aminoethyl)carbamic acid

Structure for CHEM009283: (2-Aminoethyl)carbamic acid