ContaminantDB: Showing structure for CHEM022601: 2,3-Dihydroxycarbamazepine

24892806
  -OEChem-03252322273D

32 34  0     0  0  0  0  0  0999 V2000
   -3.8942    1.1016    1.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046   -1.4007    0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    2.8662   -0.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    0.9012   -0.3764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    2.8816   -1.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    0.2749   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    0.1520    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -1.0034   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550   -1.1597   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231   -1.7819   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -1.8517   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146    0.9625    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183   -1.5430   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    0.7503    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -1.8250    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    0.4073    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776   -0.8453    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049    2.2583   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    0.0715    1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -1.2167    1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -2.3727   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    1.9298    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -2.4967   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682   -2.5225   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238    1.7494    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -2.8309   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    0.5507    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788   -1.7474    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    2.3947   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099    3.8525   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    1.9512    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331   -2.2724    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 31  1  0  0  0  0
  2 17  1  0  0  0  0
  2 32  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24892806

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 -0.18
11 -0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 0.08
18 0.69
19 -0.15
2 -0.53
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 0.37
3 -0.57
30 0.37
31 0.45
32 0.45
4 -0.29
5 -0.8
6 0.12
7 0.12
8 0.03
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
16

> <PUBCHEM_CONFORMER_ID>
017BD58600000001

> <PUBCHEM_MMFF94_ENERGY>
100.9106

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18189630495474309444
11086676 242 18335137566560028216
11132069 177 18271521992292431091
11370993 70 17774153479673056907
11578080 2 17768488971935039849
12035758 1 18118400644914177785
12251169 10 18273207612532623242
12363563 72 17967537860961712675
12382932 28 18131067104200481283
12553582 1 18261118439140458054
12633257 1 18187090572111151251
12644460 14 18189352314436412233
12696612 119 18412267250285789222
12716301 132 17831846959416587288
12892183 10 18202277009159597330
13140716 1 18342459227020882259
13172582 1 18413105043759860430
13965767 371 17911536297996364545
14178342 30 18271253724883500739
14790565 3 18191872447302908228
15422964 175 18261385612018803234
15475509 35 17096392642749793337
16945 1 18409727382704626878
17349148 13 18272080626521144879
17804303 29 18059583429694751974
1813 80 18114183008503588758
19930374 2 18195234529819792422
20559304 39 18269002036432951381
21421861 104 17902531602887632491
21756936 100 16198153288717813328
22112679 90 17054136391548218567
22149856 69 17415874387128782203
22182313 1 17978797800960708277
23184049 59 18271800216105538122
23388829 49 18056744653674733599
23419403 2 15833038448716216942
23463225 33 18412545444012863687
23559900 14 17845391988781898716
2748010 2 17909270178397639308
3286 77 17313658356153341083
394222 165 17978246167871572001
6786 2 11081621768700026686
6992083 37 18341883134388472359
7097593 13 18411134761883589115
7364860 26 18269004248156642108
81228 2 17901960642345034221
90316 7 18262232197121935928

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
6.51
2.67
1.39
2.08
1.39
-0.01
-1.99
-4.08
-0.39
1.29
-0.29
0.15
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.185

> <PUBCHEM_SHAPE_VOLUME>
202.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022601: 2,3-Dihydroxycarbamazepine

Structure for CHEM022601: 2,3-Dihydroxycarbamazepine