ContaminantDB: Showing structure for CHEM006476: 4-(P-METHOXYPHENYL)-2-BUTANONE

61007
  -OEChem-09042105313D

27 27  0     0  0  0  0  0  0999 V2000
   -4.0174    0.2054   -0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889    0.1460    0.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    0.2285    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    0.2221    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -0.1472   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779    1.3834   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -0.9449    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -0.1548   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    1.3776   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -0.9508    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    0.2105   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318   -0.5544   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188   -1.0215   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    1.2191    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -0.4633    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    0.5644   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -1.1471   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    2.2967   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -1.8543    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183    2.2851   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857   -1.8911    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745   -0.5206   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4939   -1.5728   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    0.1405   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435   -1.8098   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637   -0.8440   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7125   -1.3248    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61007

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.08
12 0.06
13 0.28
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 0.14
4 -0.14
5 0.06
6 -0.15
7 -0.15
8 0.45
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 4 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000EE4F00000001

> <PUBCHEM_MMFF94_ENERGY>
34.969

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18338799017737600755
12251169 10 10807931561604269290
13690532 89 18186235130220386107
14911166 2 18259980496656773623
14943859 89 14273738464417015433
14993402 34 17458064871676014877
15375462 189 13973963169213982230
187816 3 17967814955267005387
1986462 14 18341615871674847892
200 152 17132115719279750690
20201158 50 18272655636310112510
20279233 1 18273216400526100354
20645476 183 17095243652645560115
20645477 70 17561089068998280062
20871999 31 18261391122519678157
21119208 17 17530685411441014038
22485316 2 17346595274755861318
22926399 37 15719398338570339020
23048698 100 15936410027061301040
23402539 116 18335130982016435109
23557571 272 18342466893516653692
23559900 14 18409449207106746680
2748010 2 17900254505757952977
42 15 13614525151376761780

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.28
1.18
0.93
4.05
0.2
-0.05
-2.42
-2.35
-0.86
-0.04
0.79
-0.07
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.398

> <PUBCHEM_SHAPE_VOLUME>
150.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006476: 4-(P-METHOXYPHENYL)-2-BUTANONE

Structure for CHEM006476: 4-(P-METHOXYPHENYL)-2-BUTANONE