ContaminantDB: Showing structure for CHEM056055: Ranitidine TP 33

154926010
  -OEChem-09162608383D

17 16  0     0  0  0  0  0  0999 V2000
   -2.9377    1.3571   -0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -0.8480   -0.1337 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9108    1.3535   -0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -0.3056    0.7903 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -1.0065   -1.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    0.2541    0.0846 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3744   -0.8829    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950   -0.3569    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    0.2575    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    0.1775   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -1.7090   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -1.2739    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    0.2028    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    0.8298    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386   -0.1753   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -1.0372   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -1.3984   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
154926010

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
23
16
26
13
24
5
21
25
28
22
29
19
11
4
8
27
3
17
18
20
12
15
9
7
10
1
6
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.45
13 0.4
14 0.15
15 0.06
16 0.4
17 0.4
2 -0.52
3 -0.52
4 -0.87
5 -0.9
6 0.84
7 0.43
8 0.2
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <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>
10

> <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>
093BFBBA00000002

> <PUBCHEM_MMFF94_ENERGY>
29.6351

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.735

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 11891329889229602333
12162725 195 18407758131752089221
124424 183 18335416816421978178
12897270 3 17561080293873451385
12932764 1 17988360480724669059
13839132 238 18262520282454112069
14128692 85 11887665208584815435
14325111 11 18410575106175046611
14390081 3 18187363242209543945
16945 1 16415203390103845290
18186145 218 16845573144720916352
20281407 28 9943519730672416621
20645476 183 18200037386047675246
20645477 70 18272935985763169111
20653085 51 18335709316748503849
20711983 171 18410013225805677709
20871999 31 18197754766160629855
21028194 46 18272369788877216503
23380061 451 8430315748870043916
23402539 116 18335128826649916079
23402655 69 18129935694452159973
23559900 14 16845291692405828760
305870 269 17386843894739726555
3248919 1 16878227562139932858
5460574 1 18411420622016276906
8030462 33 16773807977942367746

> <PUBCHEM_SHAPE_MULTIPOLES>
173.24
5.44
1.15
0.82
0.31
0.22
0.03
1.29
0.46
0.03
0.16
0.06
-0.11
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
330.881

> <PUBCHEM_SHAPE_VOLUME>
104.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056055: Ranitidine TP 33

Structure for CHEM056055: Ranitidine TP 33