ContaminantDB: Showing structure for CHEM050327: 2-(2-chlorophenyl)-1,1'-biphenyl

54137705
  -OEChem-10111917153D

32 34  0     0  0  0  0  0  0999 V2000
   -1.5305   -0.0492   -2.5143 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -1.2221    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -1.1941    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -0.0023    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    0.0526    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -2.4439    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -2.3877    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448    0.6057   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    0.5613    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -3.6377    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -3.6095    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    0.6438   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    0.6635    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    1.7774   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    1.7331    1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    1.8457   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    1.8655    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    2.3412    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    2.4565   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -2.4863    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -2.3865   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    0.1021    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583   -4.5890    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -4.5390    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    0.1761   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    0.2163    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738    2.2645   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    2.1722    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374    2.3044   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    2.3412    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613    3.2537    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    3.3921   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54137705

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
6 -0.15
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
033A136900000001

> <PUBCHEM_MMFF94_ENERGY>
66.2299

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17976583547297586644
11578080 2 12842818523071306918
11640471 11 17844792716438176489
12173636 292 18339647861688401045
128993 33 18189354479242834828
13132413 78 17621604908610723008
13134695 92 17547282303260560749
13911987 19 17612889096875411830
14614273 12 18191863641896556687
14787075 74 17985257719805394957
14817 1 11379371067663045069
14955137 171 17768545897130621339
15490181 8 18339062848551179762
16945 1 17976258255106486251
17357990 137 17128462999955567489
18981168 100 18409175423672917988
19765921 60 18130490994762826553
19868273 325 17329431056643892226
20510252 161 17906733953260226688
20600515 1 17186168002922286142
21041028 32 17185889289435506161
21524375 3 18272943699587346165
22112679 90 17181683068953531390
22907989 373 17977383064418671036
23175994 123 17252040332873790023
23402539 116 17550389978682458406
23419403 2 14598454875806617623
23557571 272 17548707734577100956
23598291 2 17698427841814534917
238 59 18189327970941457005
2748010 2 18334586723776639903
31174 14 17903381229033092265
3286 77 17828214190378744449
350125 39 18337685173308475682
6442390 28 18124625147552104563
6992083 37 18042663144455769584
81228 2 17762074519697596146
84936 182 18200019638805315273
90316 7 17618212253724257266

> <PUBCHEM_SHAPE_MULTIPOLES>
392.88
4.23
4.13
1.63
0.53
3.92
0.61
-4.28
-0.14
0.53
-0.53
-0.57
-0.75
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.217

> <PUBCHEM_SHAPE_VOLUME>
202.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM050327: 2-(2-chlorophenyl)-1,1'-biphenyl

Structure for CHEM050327: 2-(2-chlorophenyl)-1,1'-biphenyl