ContaminantDB: Showing structure for CHEM043497: 1-[(hydroxymethyl)amino]propan-2-ol

3018672
  -OEChem-10101915063D

18 17  0     1  0  0  0  0  0999 V2000
    2.6534    0.8309   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760   -0.3110    0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.1788    0.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -0.0109    0.3495 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2628    0.6109   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317   -1.3963   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    0.4552   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585   -0.0689    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211    0.7187   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    1.6283    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407   -0.2831    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -1.7652    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -1.3653   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -2.1182    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    1.4517    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    0.5455   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    1.7034    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558    0.1622   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  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  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3018672

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
28
7
25
14
31
6
12
17
18
26
3
21
2
22
30
27
5
24
13
10
19
4
23
9
11
15
8
20
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.36
17 0.4
18 0.4
2 -0.68
3 -0.9
4 0.28
5 0.27
7 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
002E0FB000000001

> <PUBCHEM_MMFF94_ENERGY>
3.1222

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.482

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17274812558830689993
14325111 11 18410573972677992901
14390081 3 18413385457885267993
23552333 60 18202002092877411850
23552423 10 18190183390560669867
23552449 11 18263635187091858498
29004967 10 18408323280612565712
5460574 1 10159701300167923257

> <PUBCHEM_SHAPE_MULTIPOLES>
127.34
4.42
1.07
0.62
2.59
0.23
-0.01
0.25
0.01
-0.68
-0.08
-0.03
0.01
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
221.317

> <PUBCHEM_SHAPE_VOLUME>
84.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043497: 1-[(hydroxymethyl)amino]propan-2-ol

Structure for CHEM043497: 1-[(hydroxymethyl)amino]propan-2-ol