ContaminantDB: Showing structure for CHEM027644: Nigellimine N-oxide

69131015
  -OEChem-03242309193D

29 30  0     0  0  0  0  0  0999 V2000
   -2.7160    1.5632    0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -1.1370   -0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251    0.3615    0.0947 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1260   -0.0667    0.0118 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7297    0.3202    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -1.0518   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466    0.7853    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    1.1871    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -1.5244   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    0.7020    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -0.6515   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024   -1.9087   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -1.4062   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    2.2223    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    2.1884   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768   -1.5837    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    2.2499    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058   -2.5802   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -2.9709   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -2.0132   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    2.5431    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    2.4439    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    2.8464   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392    2.8384   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    1.4384   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    2.7996   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851   -1.9342    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519   -0.7632    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102   -2.4140    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  CHG  2   3  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
69131015

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 0.08
12 -0.15
13 -0.06
14 0.14
15 0.28
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.36
20 0.15
3 -0.75
4 0.57
7 -0.05
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 anion
6 4 5 6 7 12 13 rings
6 5 6 8 9 10 11 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>
041EDB0700000001

> <PUBCHEM_MMFF94_ENERGY>
69.2116

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410852153072201517
10967382 1 18413107264263188116
11471102 20 18268986488577526004
11680986 33 18198061382952795782
12032990 46 18411708698426513966
12730499 353 17394444703171102717
12932764 1 17632570586818541878
13140716 1 18339924792531209907
13221675 6 18341614857957278790
13296908 3 18271248222592693990
13380535 21 18339088077220354677
13380535 76 18268142059478884327
13897977 150 18340483365992337389
14144814 61 18412544297346331474
14325111 11 18411981343082040516
14648413 74 18339641144279993633
15196674 1 18411982438678528638
15219456 202 18413109428974308023
15279308 100 18192711137823303037
15375462 6 18337391646642710013
16945 1 18268705172398547646
17802600 8 18340763831577653040
17844478 74 18335145336092693115
18186145 218 18201727214912425724
200 152 17917983993337980047
20510252 161 18343867722901423545
20645477 70 17988076665038502230
21267235 1 18340216262261217598
21501502 16 18410291380614289343
221490 88 18410863152720907850
2334 1 18412825789312864221
23402539 116 18263073461294073047
23402655 69 18127958716726869765
23463225 33 18410573994073734082
23559900 14 18197495113628243982
25 1 17977095761181999277
2748010 2 18413107234330318503
2871803 45 18408880767705508375
3312278 4 18341896255587414624
335352 9 18123750850971486998
350125 39 18339085985381806208
5104073 3 18411417281011684850
528886 8 18341043013273936288
53812653 166 18342734083737897800
7364860 26 18201159957491850400
8809292 202 18263933141641903451
9709674 26 18412263909038856655

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
6.4
2.41
0.76
0.08
0.53
0.01
0.22
0.38
-0.72
-0.11
-0.4
0.03
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.184

> <PUBCHEM_SHAPE_VOLUME>
171.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027644: Nigellimine N-oxide

Structure for CHEM027644: Nigellimine N-oxide