ContaminantDB: Showing structure for CHEM010409: 1-Propoxy-2-propanol

15286
  -OEChem-10091910043D

22 21  0     1  0  0  0  0  0999 V2000
    0.2871    0.1565   -0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734    1.3331    0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070    0.0493   -0.3351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8347   -0.6438    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -0.4521    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    0.4487   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471   -0.7450    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056   -0.1468    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664    0.2111   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -0.7565    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -1.6332   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045   -1.4305   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -0.5950    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272    0.6236   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    1.4334    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -0.2252   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339   -1.7421   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282   -0.8505    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595   -1.1138   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172    0.5211   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -0.2942    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    1.7711   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15286

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.68
22 0.4
3 0.28
4 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 2 donor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00003BB600000001

> <PUBCHEM_MMFF94_ENERGY>
7.138

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18409448098240390686
12932764 1 17131822162370236318
14325111 11 18410573968267085022
14390081 3 18342454837632929344
190213 19 18186517713615215622
3248919 1 17821455655237159078
5460574 1 9871752394492220094

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
6.67
0.95
0.64
3.02
0.16
-0.01
-0.35
0.14
-0.51
0.07
0
0
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
268.173

> <PUBCHEM_SHAPE_VOLUME>
101.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010409: 1-Propoxy-2-propanol

Structure for CHEM010409: 1-Propoxy-2-propanol