ContaminantDB: Showing structure for CHEM011523: Ethylene glycol Monopropyl ether

613027
  -OEChem-10091910143D

24 25  0     0  0  0  0  0  0999 V2000
    0.4077    2.4400   -0.1547 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3017    0.7540   -0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -0.2062    0.0775 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -1.4130    0.2129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -0.1255    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027   -1.1239    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    0.2558    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    0.8259    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    1.0106    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   -1.1809   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -2.2138    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    1.0913    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -1.1002   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092    0.9502    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    0.0359   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    1.7926    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -2.0756   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -2.3352   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -1.9975    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -3.1707    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    1.9589    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760   -1.9215   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    1.7659    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382    0.0953   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
613027

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.12
10 -0.15
11 0.18
12 -0.15
13 -0.15
14 0.6
15 -0.15
16 0.15
17 0.15
2 -0.57
21 0.15
22 0.15
23 0.06
24 0.15
3 0.59
4 -0.71
5 -0.02
6 0.11
7 -0.09
8 -0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 4 acceptor
5 3 4 6 7 8 rings
6 5 9 10 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00095AA300000001

> <PUBCHEM_MMFF94_ENERGY>
50.8748

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410572907119954154
10980938 120 18409166597588717872
11132069 177 18412257354913364664
11471102 20 18335697234731102566
11806522 49 18339639070027073999
12932764 1 17417800768831062675
13221675 6 18341613741328676141
13380535 76 18334294309755804730
14144814 61 18412824677227597011
14325111 11 18412261718594544283
14576447 43 18270108149525915879
14993402 34 18342175587422884901
15196674 1 18411136896940803201
15375462 189 18411704283279053969
15442244 35 18268429027449695777
15536298 74 18343300340847824362
15669948 3 17989197175104194967
15775835 57 18412267229021851665
16945 1 18338235002073153371
18186145 218 17530965739598406467
19422 9 18341331102363399011
200 152 18272361014913113303
20279233 1 15936407840643385707
20645477 70 18337103467407134383
20711985 365 18121777227378277409
21267235 1 18412270510245295835
21501502 16 18340205180897018618
2334 1 18411134723202178202
23402539 116 18343016722930327164
23402655 69 18411415086241347253
23463225 33 18339921511197541199
23557571 272 15123518004024820865
23559900 14 17704072885188910824
23598291 2 18270397187892451247
2748010 2 18338228254647824356
3312278 4 18340487867434496795
34934 24 18411975858319327649
474 4 18042690674895677356
4990 188 17988653990779836196
5104073 3 18411981334771779219
57096353 35 18341325686499121599
63268167 104 18409165498114221369
7364860 26 18272085053973089440

> <PUBCHEM_SHAPE_MULTIPOLES>
294.73
7.18
2.07
0.72
0.8
0.11
0.02
-0.29
0.58
-0.95
-0.03
0.03
0
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.722

> <PUBCHEM_SHAPE_VOLUME>
164

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011523: Ethylene glycol Monopropyl ether

Structure for CHEM011523: Ethylene glycol Monopropyl ether