ContaminantDB: Showing structure for CHEM013603: 1-[Bis(2-hydroxyethyl)amino]propan-2-ol

97712
  -OEChem-10091910343D

28 27  0     1  0  0  0  0  0999 V2000
    3.2195    1.0209    0.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    2.5161    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -3.5764    0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -0.0036   -0.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    0.7984    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369    0.5792    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -1.3832    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    0.1945    0.1443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6436    1.9974   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -2.2462   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    0.1028   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    1.8069    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    0.9273    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241    0.5743    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    0.0300   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.4402    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -1.8669    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620   -0.7837    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207    2.0358   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    2.6873    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -2.2612   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -1.9413   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -0.2534   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    1.0894   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -0.5772   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    1.0511    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    1.9631   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -4.1107   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97712

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
22
35
29
30
39
24
44
45
13
42
28
12
31
46
38
48
2
51
34
21
11
37
23
40
41
20
9
25
18
27
49
36
5
7
50
8
26
32
17
4
19
33
43
15
47
6
3
10
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.28
2 -0.68
26 0.4
27 0.4
28 0.4
3 -0.68
4 -0.81
5 0.27
6 0.27
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00017DB000000001

> <PUBCHEM_MMFF94_ENERGY>
17.5127

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18049719611912706623
12532896 13 18341325613400274677
12716758 59 18413394219955798094
13380537 58 18410573985441673060
14817 1 9436315884088403286
18380122 1 17699570548208046336
19021347 4 18338511950307321307
20645476 183 18115888342237325358
20645477 70 17686614646638267021
20711978 78 15911395102363157806
20711985 344 18265059204852487726
20871998 22 17765164151740687630
21040471 1 18337392647517782936
21524375 3 18187926106132010377
21930827 45 18412833490416189748
23552449 11 9941509776109177773
2748010 2 18265063435389687727
7364860 26 17619062833353125325
81228 2 18267026239781196715
88987 49 18409172142787434924

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
3.92
3.25
0.87
2.11
2.55
0.18
-2.5
0.17
-3.53
-0.03
0.57
-0.06
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
371.646

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013603: 1-[Bis(2-hydroxyethyl)amino]propan-2-ol

Structure for CHEM013603: 1-[Bis(2-hydroxyethyl)amino]propan-2-ol