ContaminantDB: Showing structure for CHEM019025: Epalrestat

1584822
  -OEChem-10091913503D

34 35  0     0  0  0  0  0  0999 V2000
   -2.7250   -2.4412   -0.4131 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388   -0.8509    0.0358 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254    0.3210    0.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    1.7859   -1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016    3.4742   -0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -0.0147    0.4525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -1.7646   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -0.3704    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    1.3097    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -1.8439   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -2.3885   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.9737    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -0.5637   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    0.1352   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -2.7554    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    2.3059   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129    0.8198    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920    0.1035   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    1.4846    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079    0.7684   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2763    1.4589    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934    1.6895    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0123    1.2598    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -3.4225   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -0.0193   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -2.2739    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -3.6241   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607   -3.1145    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    0.8477    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -0.4306   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381    2.0220    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7458    0.7484   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231    1.9764    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    2.4530   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  2  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1584822

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.24
10 -0.14
11 -0.15
12 0.58
13 -0.18
14 0.03
15 0.14
16 0.66
17 -0.15
18 -0.15
19 -0.15
2 -0.38
20 -0.15
21 -0.15
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.65
5 -0.57
6 -0.42
7 0.12
8 0.62
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 16 anion
5 1 6 7 8 12 rings
6 14 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00182EB600000003

> <PUBCHEM_MMFF94_ENERGY>
64.2802

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.656

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18335142045920846011
10498660 4 18413108338211253800
10615611 76 17386871537091657188
10646746 165 18341896320576185958
10670039 82 18261686925855402868
11595378 159 18040423408587955896
11715629 250 18412262835043655927
12107183 9 17973995155708580226
12173636 292 18411697682041199951
12236239 1 17677044780644173346
12390115 104 18200609007619311545
12403259 415 18272654562673926640
12596602 18 16878788347672527712
12916748 109 18338523044434797570
13140716 1 17975418236960512763
14251757 17 17989214754521115640
14251764 75 18197509419689917513
14466204 15 18411410735840455328
14790565 3 17766848230525834673
14848178 96 18266737978682889796
18186145 218 18060143132789670920
200 152 15051470322729103250
20645477 56 18201444739282337554
20645477 70 16845309228414394574
21279426 13 18271534079311558286
21315764 268 18340480179622716344
221357 26 17846786229850749792
22393880 68 18342181016509454006
23227448 37 18199747118866539021
23402539 116 18198338652977351303
23557571 272 18343029895046599141
23559900 14 17989212500117173582
3268164 11 18271521004518414759
350125 39 18410576136999255370
3524813 1 18201152260340965112
4028521 119 18202569492511780120
469060 322 18189069723279940505
474 4 17967819387689455718
5104073 3 18263369105562761043
5252454 2 18339088085757983544
59755656 215 18341896311522242231
7808743 9 18337114557281613924
8863177 126 11959149996109794541
9981440 41 18333731333716374443

> <PUBCHEM_SHAPE_MULTIPOLES>
417.28
10.99
3.18
1.04
4.73
0.57
-0.09
5.08
-0.64
-2.55
-0.05
0.63
0.27
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.973

> <PUBCHEM_SHAPE_VOLUME>
239.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019025: Epalrestat

Structure for CHEM019025: Epalrestat