ContaminantDB: Showing structure for CHEM045743: 4-Methoxybenzophenone

69146
  -OEChem-10101916383D

28 29  0     0  0  0  0  0  0999 V2000
    4.3999   -0.6593    0.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    2.4240   -0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254    0.7177    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891    0.2952   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    1.2119   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    0.3523   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.6328    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -0.2064    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278   -0.1137   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.1669    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695   -1.0732    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    0.7844   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -1.9525    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -0.0947   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528   -1.4632    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -1.0220   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    0.4228   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    0.9222    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255   -0.3863   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644    0.0972    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -1.5016    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    1.8453   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -3.0181    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3862    0.2858   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -2.1477    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999   -0.1613   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   -1.8639   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774   -1.3590   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69146

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 0.09
4 0.09
5 0.4
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 3 6 7 8 9 10 rings
6 4 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00010E1A00000001

> <PUBCHEM_MMFF94_ENERGY>
61.852

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18130785642351213608
10618630 7 18409447015945535855
11046707 91 18408040714851279331
11128504 68 17386013879583219126
11471102 22 16702304554997449024
11543360 7 18334024878368207724
12032990 46 18411419552991283315
12236239 1 17458346316540591973
12251169 10 15985104128042023476
12346177 29 18270668870828985039
124424 183 17846777399413722425
12553582 1 18187074070830748163
12633257 1 16630251401903308403
13288520 33 18410577266833642982
13296908 3 18339356478469655649
14115302 16 17968099754353302255
14386348 63 18131354102515755519
14576447 43 17458060491020636018
14993402 34 17095243614064356314
15653759 3 18201996625267875840
16752209 62 18115008733220148765
17804303 29 18341895212226697337
18175812 5 17988920106441981461
18186145 218 16226045638817776221
18915474 69 18113903813637742462
19049666 15 17702391636982969277
19141452 34 17988362663275216663
19422 9 17968100866960724519
19862831 5 17313104167663950607
200 152 16950001413542800788
20279233 1 17775569745149475199
20281407 28 18342461447445043162
20374829 77 18411416211143061395
20645476 183 17240201053912215027
20681677 155 18113620071160834361
20871999 31 18114178614251047549
21119208 17 17313103050983081191
21267235 1 18334866034543682939
21713013 43 16371568249444325827
22094290 60 18408606929106563052
22646028 28 18260265265303921939
2297311 6 18341905069181975100
231179 274 11674880000627256510
23175994 123 17346600763666219025
232386 152 18335138751865474543
23402539 116 18334290942205753324
23402655 69 15068612777925434887
23403322 49 18412265025561515935
23557571 272 18200879461683813508
23559900 14 18411414025400346616
26918003 58 16917068867290736867
3286 77 17346316037435980523
474 4 16807023249703439108
568465 68 17346323725406542502
603831 33 17240757354997506800
7364860 26 18051694648698719505
76465 3 18057879333127972431
77492 1 17458061547429583737
81228 2 18271258109945299009

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
8.93
1.64
1.05
3.01
0.12
0.13
-4.33
-0.77
-1.24
-0.07
0.9
0.07
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
687.097

> <PUBCHEM_SHAPE_VOLUME>
174.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045743: 4-Methoxybenzophenone

Structure for CHEM045743: 4-Methoxybenzophenone