ContaminantDB: Showing structure for CHEM030803: (R)-2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one

11064107
  -OEChem-09042108163D

27 28  0     1  0  0  0  0  0999 V2000
    0.6739   -1.8423   -0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    2.1630    0.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -2.3524   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312   -0.7105   -0.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    0.1927    0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    0.8056    0.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454    0.4593    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -0.8793   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -1.5389    0.3021 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4278   -0.0968    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    1.4043    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -1.2724   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -0.3294   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    1.0058    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    2.6845   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9197    0.3067    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -1.7912    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    2.4519    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -2.3106   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518    1.7891    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -2.9056    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    3.7448   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    2.6010   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841    2.1791   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934    0.7443    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8974   -0.1730   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    1.0654   -0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11064107

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.57
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.28
16 0.28
18 0.15
19 0.15
2 -0.32
20 0.15
21 0.4
3 -0.68
4 -0.36
5 -0.57
6 -0.14
7 0.12
8 0.08
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
6 1 6 7 8 9 10 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00A8D32B00000001

> <PUBCHEM_MMFF94_ENERGY>
54.0534

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.606

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335414673676519533
10967382 1 18411698807111238274
11471102 20 18411412891465482159
12032990 46 18269276751036484926
13140716 1 18194393622694755418
13221675 6 18412262839496813827
13380535 76 18337106890463979114
14251717 144 18411697694904729583
14415576 193 18335702779972043485
15196674 1 18340768131082561467
15442244 35 18268994180884909249
15536298 74 18272931592016509962
16945 1 18410299124471920650
17134986 127 17972608963340421740
17990270 104 18410011005286395642
18186145 218 17894624847394417167
19591789 44 16318102546375078219
200 152 18060409202103728069
20201158 50 18409446990228642155
20559304 39 18411700989070818624
20645476 183 17756154731818816172
20645477 70 18409162230039754399
21267235 1 18341338785965166842
21501502 16 18341056207461111313
221490 88 18336273426385617883
2255824 54 18334860527968172586
22854114 111 18336547217496783941
2334 1 17762617687057908674
23402655 69 18343012260490929093
23463225 33 18412262831022735393
23552423 10 18337672017728286543
23557571 272 13973971987277635451
23559900 14 18411415094430601986
2748010 2 18195801860840361086
3071541 158 18335137548995271244
3071541 37 18335708294261580693
5104073 3 18341331089752713739
7364860 26 18342175596266111368
9709674 26 18408888464350368795

> <PUBCHEM_SHAPE_MULTIPOLES>
294.94
6.41
2.39
0.69
5.75
0.59
0.05
-0.45
0.07
-2.21
0.45
-0.12
0.17
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.319

> <PUBCHEM_SHAPE_VOLUME>
162.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM030803: (R)-2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one

Structure for CHEM030803: (R)-2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one