ContaminantDB: Showing structure for CHEM009031: 2-Dibutylaminoethanol

7621
  -OEChem-10091909443D

35 34  0     0  0  0  0  0  0999 V2000
   -0.7100   -4.0113   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -0.4052    0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    0.7786   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -0.4220   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377    0.7894    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    0.8165    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -1.6229   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    2.0348   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    0.8082   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074   -2.8569    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289    2.0356    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    2.0552    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761    0.8326   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    1.6984    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -0.4832   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -1.2702    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    0.7439    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -0.0583   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    0.8717    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972    1.7394   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -1.6922   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -1.6807    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    2.0836   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    2.9358    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.7488   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   -0.0777    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -2.8524    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134   -2.9977   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8388    2.9380   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684    1.1672   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    2.0149    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678    2.0250   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    2.9594   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    2.1313    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -3.9626    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7621

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
53
33
60
64
11
62
55
41
58
9
40
36
12
31
52
39
56
23
25
45
59
57
10
47
46
51
22
32
4
34
28
37
48
30
49
54
50
63
16
61
5
42
29
35
26
43
8
24
19
6
27
13
17
21
15
38
44
7
14
2
3
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
10 0.28
2 -0.81
3 0.27
35 0.4
4 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 12 hydrophobe
1 2 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001DC500000001

> <PUBCHEM_MMFF94_ENERGY>
9.2352

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18193557765955457367
11357001 24 18118686766644147586
122479 349 18334580174194509424
12500047 106 18411699928709846536
12532896 13 18411982463915628222
136203 1 18121780787906107626
13955234 65 18049448037458183801
14123255 52 18410572868597675888
14178000 22 18409440397438109356
1741750 31 18412542141468116200
17539 30 17982444094544643454
19021347 4 18410012147647573359
201361 129 18054798273533966473
204376 136 18410013217332008305
20524608 308 18339365287521517142
20645477 56 18410859905979028016
20645477 70 17903070029025569069
20671657 1 18051698746023088863
20711985 344 18050553333927158130
21426921 1 18122345946132082348
21499 59 18337665330828580589
21524375 3 18200870682295588484
23402539 116 18054785345824875919
23530152 11 18410576149999948543
23532345 1 18193556662845603561
23557571 272 18128267881457983860
23558518 356 18116996792045751290
23598294 1 18263070166826901464
3071541 12 17979640035077301517
474229 33 18408888473177102099
58734987 43 17546449977142700631
633830 44 18129382613880105805
68521 5 17978793733225687118
7364860 26 17978228262231789079
81228 2 18047186633469987242
81539 233 18262799541095972045
88987 49 18192448552634889548

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
6.79
3.87
0.66
1.11
5.1
0
-8.94
-0.32
-1.15
-0.14
0.01
-0.03
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.221

> <PUBCHEM_SHAPE_VOLUME>
154.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009031: 2-Dibutylaminoethanol

Structure for CHEM009031: 2-Dibutylaminoethanol