ContaminantDB: Showing structure for CHEM034253: 4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione

11818168
  -OEChem-03252307293D

31 34  0     0  0  0  0  0  0999 V2000
    0.9788   -2.3985    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157   -2.0036    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -2.8264   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    0.3439    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -0.1034    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    1.7338    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -0.5653    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.6401    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009    2.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    0.4342   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    2.1708   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -1.5476    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911   -0.1180   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -2.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    1.2483   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    0.2550   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    0.2550    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804   -0.1061   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -0.1062    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539   -0.2866   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    3.7127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    2.9080   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    3.2328   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229   -0.8172   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    1.5956   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    0.3908   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218    0.3909    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049   -0.2471   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048   -0.2472    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029   -0.5680   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11818168

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.3
10 -0.15
12 -0.15
13 0.63
14 -0.15
15 0.63
16 -0.15
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
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
5 0.09
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
6 1 4 5 8 13 15 rings
6 11 17 18 19 20 21 rings
6 4 5 6 7 9 10 rings
6 4 6 8 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00B454B800000001

> <PUBCHEM_MMFF94_ENERGY>
84.5484

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122626042219134246
10493431 412 18196376042286762072
10967382 1 18410856572930925316
1100329 8 18268147750595771456
11471102 20 18410291436543959180
11680986 33 18336275616623701570
12011746 2 18408890637492583180
12107183 9 17767136298007572577
12236239 1 17775569749877010865
12553582 1 18412825759427454340
13009979 54 17630332930601629994
13140716 1 18195243545399570368
13583140 156 16661466536889060633
13862211 1 18410851041197891762
14790565 3 18048609406175982140
15196674 1 18338517430511472069
15375462 189 18131351907982691553
16945 1 18410573989831787140
1813 80 17914347779082777822
19591789 44 18339083692185475910
200 152 18272928341443672149
204376 136 18265053720126561636
20645477 70 18335411357755785455
20739085 24 18193862382400873993
21197605 99 17977959200217830531
21267235 1 18411707560608197270
221490 88 18264209114886619294
22182313 1 18261661576504942252
23184049 59 18411142454201398273
2334 1 17978228593208092900
23559900 14 18191577567241844234
238 59 17830970841669694813
2748010 2 18122066670025620404
335352 9 18410856590395631540
33824 294 18409448107030746464
34934 24 18338792416124914370
350125 39 18338802187434254984
474 4 18341049738971481017
484985 159 14861968110597304002
5104073 3 18338235947140214457
58807428 26 18267006427672060680
7364860 26 18413108347117335558
77492 1 17703790319221896069
8272917 22 18412548687024454141
9709674 26 18334860480823655235
9981440 41 15976630432661896321

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
8.23
2.66
0.89
5.01
0.58
0
0.13
0
-2.81
0
1.05
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.189

> <PUBCHEM_SHAPE_VOLUME>
211.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM034253: 4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione

Structure for CHEM034253: 4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione