ContaminantDB: Showing structure for CHEM022037: 5'-O-Desmethyl omeprazole

10404448
  -OEChem-09042101043D

40 42  0     1  0  0  0  0  0999 V2000
   -0.0184    0.8327   -0.9538 S   0  0  1  0  0  0  0  0  0  0  0  0
    5.3077   -1.3003   -0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    2.3222   -0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4735    0.0980    0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.1198   -0.8689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -0.7061    0.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    1.3791    1.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    0.0640    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    0.2651    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941   -0.6591   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    0.3794   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -0.4228   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025    0.4685   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907   -0.6678    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    0.7135    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -1.8697   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    1.5752    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645    0.7668   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -1.5713    0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4316    1.0116    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1312   -0.1434    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6479   -1.2923    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277   -2.3629   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -0.9968    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    0.5316    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974    1.9922   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460   -2.3778   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948   -2.5921   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -1.6143   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    2.4782    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323    1.6610   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -2.4667    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194    2.0708    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317    0.4207    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8907    0.7948   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3353   -1.9899    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417   -1.9726    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4563   -2.9904   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186   -2.9791    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9304   -0.6235    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  4 21  1  0  0  0  0
  4 40  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  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
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10404448

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
50
14
49
9
72
45
7
19
5
59
8
39
30
73
70
28
67
31
15
35
21
48
29
41
13
46
64
18
37
26
36
6
40
4
68
57
3
2
54
25
33
47
23
10
66
22
34
32
24
20
27
51
12
71
62
16
17
53
52
55
11
56
44
60
61
43
63
69
38
65
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 0.3
10 -0.14
11 0.2
12 0.08
13 -0.15
14 0.23
15 -0.14
16 0.14
17 0.16
18 -0.15
19 -0.15
2 -0.36
20 0.14
21 0.08
22 -0.15
23 0.28
26 0.27
3 -0.5
30 0.15
31 0.15
32 0.15
36 0.15
4 -0.53
40 0.45
5 0.03
6 -0.57
7 -0.62
8 0.34
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 7 acceptor
3 5 6 11 cation
5 5 6 11 13 14 rings
6 13 14 18 19 21 22 rings
6 7 9 10 12 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
9

> <PUBCHEM_CONFORMER_ID>
009EC26000000001

> <PUBCHEM_MMFF94_ENERGY>
63.2992

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337382842661503480
10673678 19 18118695559302695180
11524674 6 17847059982930619079
12107183 9 17125942893497945723
12236239 1 16128654158762225447
12516196 113 18410855473256059653
12596602 18 17060337469999469035
12616971 3 17632572747355949268
12633257 1 16630522951131145660
12730499 353 18341894126190886664
13073987 5 18272932683497450688
13402501 40 18408887334420412050
13533116 47 17704072872103763130
13668630 136 13623525744861337585
13685833 64 18409452479397176443
1420 363 18333450945576761779
14251764 18 17060614520874755501
14341114 176 18342177773503307064
14386348 63 18335141981580797159
14933364 13 18411983563506455017
15183329 4 14333412254960046771
15475509 35 17750498617374778594
17844677 252 18343306946228256177
1813 80 17312820485137685372
18222031 100 17240203227007131948
19141452 34 18341611564070758407
21033648 29 18130489886909418145
21033650 10 16589154796872652804
21267235 1 17894920650814583147
21623969 137 18202005421345483222
22122407 14 16916516955519032651
2215653 11 18408879629813027095
22224240 67 18271799172760638778
2297311 6 18113903741098052269
2303208 19 18335427863009441139
23035841 295 17894630335908973507
23557571 272 18041562438188736692
23559900 14 18336824294923018233
239999 70 18408324385057568042
29717793 49 14129051492162224018
3004659 81 17385730200639387412
335352 9 18040997354886509933
3383291 50 17749959989800464931
34797466 226 17603592937000201036
3545911 37 18341611537926239129
4073 2 18262240035722484522
4325135 7 17749393693618431284
4340502 62 18187075175312758498
465052 167 18343586222677434286
5104073 3 18271519785354481400
59755656 215 18186802443908748139

> <PUBCHEM_SHAPE_MULTIPOLES>
444.63
18.1
1.89
0.97
8.89
0.39
0
3.33
2.44
-2.03
-0.08
-0.13
-0.08
1.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.889

> <PUBCHEM_SHAPE_VOLUME>
249.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022037: 5'-O-Desmethyl omeprazole

Structure for CHEM022037: 5'-O-Desmethyl omeprazole