ContaminantDB: Showing structure for CHEM056061: Ranitidine TP 39

154926008
  -OEChem-09162608443D

20 19  0     0  0  0  0  0  0999 V2000
    2.9665   -0.5725    1.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076   -0.1803   -0.6003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.7100    0.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    0.6109   -0.5701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    1.5172    0.2690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -0.8910   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0929    0.4333   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -0.3948   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -0.7554   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    2.8712    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.9287    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    1.5397   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -1.2256   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    0.0687   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    1.3421    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -1.6996   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    3.3314   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    3.4723    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    2.8927    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -1.6918   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
154926008

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.37
11 0.45
12 0.4
15 0.4
16 0.15
2 -0.52
20 0.06
3 -0.52
4 -0.87
5 -0.87
6 0.84
7 0.2
8 0.43
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 cation
1 4 donor
1 5 cation
1 5 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
093BFBB800000001

> <PUBCHEM_MMFF94_ENERGY>
32.3826

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.734

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408042926912346129
10857977 72 18272928340900255706
12716758 59 17982737363706913140
14128692 85 17749107824452384910
16945 1 18337963276756574645
17841504 4 18194407920793935787
18380122 1 17775000168214392982
20645477 70 17765439034359785375
20653085 51 15647055949693595871
20711985 344 18197798616742752940
20871998 184 18201720604905010062
21040471 1 17764603018516065812
21524375 3 17335056754826405085
23402539 116 18058998507226435533
23552423 10 17969231203189086437
23559900 14 18339069386176816762
25610 171 18129085758778092648
2748010 2 18342459278634589693
29004967 10 18270689786660151495
3071541 236 18120089485746319353
3312278 4 18260272962059415602
369184 2 15698002911830520695
54338 74 18410016511339679353
81228 2 18270128885406520081

> <PUBCHEM_SHAPE_MULTIPOLES>
193.82
4.35
2.15
0.96
1.67
1.97
0.07
-2.35
0.46
-1.32
0.56
0.38
-0.16
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
367.491

> <PUBCHEM_SHAPE_VOLUME>
118.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056061: Ranitidine TP 39

Structure for CHEM056061: Ranitidine TP 39