Showing structure for FDB093601 (2,4-Dihydroxy-1,4-benzoxazin-3-one sulfate)

156960863
  -OEChem-12282203583D

24 25  0     1  0  0  0  0  0999 V2000
   -3.2961   -0.6287    0.1207 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -0.8476   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    0.4234   -0.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499    2.7422   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    2.7156   -0.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -0.2714   -0.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -1.9723   -0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -0.2859    1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    1.5518   -0.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395    0.3154    0.2087 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9057    0.3397    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -0.8422   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532    1.6618   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    0.2770    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -2.0789   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -0.9623    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -2.1377    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    0.2110    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.1771    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449   -2.9979   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -1.0106    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067   -3.0990    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    3.0512    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3520   -0.8112   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  2  0  0  0  0
  6 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156960863

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
11
9
8
10
7
2
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.67
10 0.62
11 0.12
12 0.08
13 0.57
14 -0.15
15 -0.15
16 -0.15
17 -0.15
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.4
24 0.5
3 -0.46
4 -0.44
5 -0.57
6 -0.68
7 -0.65
8 -0.65
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 6 7 8 anion
6 11 12 14 15 16 17 rings
6 2 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
095B085F00000001

> <PUBCHEM_MMFF94_ENERGY>
42.2637

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413389851641865607
10618630 7 18410011005328457142
10967382 1 18338797939410639540
10980938 120 18265897049755442228
11132069 177 18412255168606089074
11471102 20 18410288137956094597
11471102 22 18336840769873896131
11543360 7 15647348441193173294
116883 192 18338230458166910125
11796584 16 16660636324195759002
11806522 49 18409727361567361318
12032990 46 18338801117744701206
12138202 78 18409165540900506765
12251169 10 18271815609563609379
124424 183 18187079551309348247
12553582 1 18411146804971717998
13140716 1 18194960970884546338
13296908 3 18040719199191739371
14115302 16 17749400255885548999
14178342 30 18194954142055630216
14252887 29 18201446843689932886
14576447 43 18128243687595761479
14790565 3 17977671140866383044
15042514 8 17833270818321585338
15196674 1 18411135801233506356
15219456 202 18188488098703123101
15375462 189 18334017172495629067
15442244 35 18413111641251834601
15501101 241 18334296508457118508
15536298 74 18272369832006380456
15848700 24 18411972555378505974
16945 1 18411419514115200436
17357779 13 18263065670170384845
18186145 218 18269847573764939845
19591789 44 17472146544958674540
200 152 18130780170979583895
20281475 54 18410581699076387991
20559304 39 18410294718341929084
20606313 2 18409726296056743310
20645477 70 18263072357550398271
20871998 184 18057598759708973166
20871998 22 18199196096201095286
21267235 1 18411989043758416487
21296965 67 18339358569865514644
21501502 16 18266182729832163808
21501925 9 18412538808261965690
221357 26 18264467556808589501
221490 88 18191589859491447595
22182313 1 18338779144903310364
22213442 358 18410854330599300718
2255824 54 18266464380828661196
22721475 48 18410577262211497992
2334 1 17906733957512872470
23388829 49 18341895194762153856
23419403 2 18043502024382760180
23463225 33 18412265059820605255
23559900 14 17692803801933509978
23590187 169 18342734152098633015
2748010 2 18124590886624409772
2871803 45 18335699386763282662
3071541 250 18410866442786987708
3071541 37 18190465041963700140
3091708 16 9139736048764521744
33824 294 18337949124723283242
34934 24 18411408527404344895
352729 6 17547006330152429660
458136 41 17974869550356344796
5104073 3 18124588688123660730
53428517 54 18410857689379848651
54173680 148 17978228253800071048
58734987 50 18339923847775638864
7364860 26 18340204210403455040
77492 1 17703516587997308649
81228 2 18121229670719455441
83771 10 18410295787245414859
84936 182 17771347757637641104
8809292 202 18187649128175988851
9709674 26 18268148656316951734

> <PUBCHEM_SHAPE_MULTIPOLES>
307.64
7.01
2.57
0.74
4.03
1.23
-0.12
-3.4
-0.21
-1.03
0.14
0.53
-0.08
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.874

> <PUBCHEM_SHAPE_VOLUME>
173

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI