ContaminantDB: Showing structure for CHEM015592: Methanone, (1-hydroxycyclohexyl)phenyl-

70355
  -OEChem-09292109033D

31 32  0     0  0  0  0  0  0999 V2000
   -0.5568    1.4812    1.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    0.8633   -1.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    0.6008    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -0.7776    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    1.1705    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -1.7498    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    0.1867   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.1638   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    0.5672   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    0.1686   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -1.1627   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    1.1461    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -1.5358   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602    0.7732    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -0.5679    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -0.6534    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -1.2192    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    2.1127   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983    1.4351    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652   -2.6836    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -2.0069   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    0.0429   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    0.6058   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -1.8610   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852   -1.0459    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    2.3840    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -1.9223   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.1921    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834   -2.5794   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    1.5270    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -0.8581    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70355

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
13
11
14
15
20
2
19
4
17
18
6
3
5
16
9
8
10
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
26 0.4
27 0.15
28 0.15
29 0.15
3 0.34
30 0.15
31 0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
6 10 11 12 13 14 15 rings
6 3 4 5 6 7 8 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>
000112D300000001

> <PUBCHEM_MMFF94_ENERGY>
37.9132

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409726261882017444
11132069 177 18334570265757178890
11769659 78 18410570699506965367
12500047 106 18336822000914466981
12932764 1 17676768669680610832
13024252 1 13984670235030766925
13296908 3 17531254988386567802
13693222 15 18272094911002083586
13764800 53 14692026691026892443
14350558 41 18335989747816020494
14787075 74 17412459508947375840
14943859 89 9295293832738077774
15219456 202 18408600383396874060
15309172 13 15267346218769034261
15375462 478 17917990542878477476
15775835 57 17822292327735530290
16945 1 18265345069169412025
17834072 14 18333726948538400990
18175812 5 18335420183881904318
18186145 218 18261951843337366005
200 152 18202275901089559606
20201158 50 18410011031008862954
20279233 1 18259705592800762170
20525323 117 17417821612375837737
20528008 55 18410570691017166590
20645476 183 12901555641044449464
21501502 16 18408328782618737044
23402539 116 17604134987094179069
23559900 14 18412257333628211472
296302 2 17967816080442928900
369184 2 18272375247891471585
57812782 119 18409444791052191246
69090 78 18408881820082986375
74978 22 14996294659634515998
81228 2 17023183752125915380
9709674 26 18410859866812716942

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.21
1.65
1.08
1.73
0.32
0.01
1.26
0.14
-0.15
-0.14
-0.37
-0.24
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.546

> <PUBCHEM_SHAPE_VOLUME>
164.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015592: Methanone, (1-hydroxycyclohexyl)phenyl-

Structure for CHEM015592: Methanone, (1-hydroxycyclohexyl)phenyl-