ContaminantDB: Showing structure for CHEM019292: Ipronidazole

26951
  -OEChem-10091914013D

23 23  0     0  0  0  0  0  0999 V2000
    3.3916   -0.8020   -0.1526 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7634    1.2802    0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    0.5153    0.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -1.5034   -0.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.0582   -0.0093 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4037    0.3846    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -0.2426    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987   -0.5678    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    0.8586   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -0.3442   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    1.9468    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -1.5839   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    1.2480    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -1.4663    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682   -0.0788    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -0.8896    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    1.5854   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090    1.3362   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351    0.0204   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217    2.4142    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    2.1489    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    2.3819   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -2.5340   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
26951

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.52
10 -0.07
11 0.26
12 0.08
2 -0.52
23 0.15
3 0.05
4 -0.57
5 0.96
6 0.18
7 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 anion
1 2 acceptor
3 3 4 7 cation
3 6 8 9 hydrophobe
5 3 4 7 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000694700000001

> <PUBCHEM_MMFF94_ENERGY>
23.6608

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341619221717521331
12032990 46 18411429388049991002
12138202 97 17676754384967706591
12897270 3 18339078185752494469
12932764 1 18186517708966982923
14325111 11 18410293622587107417
16945 1 18272369745848454738
17844478 74 18114471123399616073
18186145 218 18272655653373891724
19026448 5 15554444093839060154
193761 8 17691968584368106211
21028194 46 18334299768358297535
21501502 16 18052258697814991855
23402539 116 18060129908284692676
23402655 69 18196072362925184989
2748010 2 18269275823476179070
5084963 1 17968100862692208889
528886 8 18342171159232435931
63268167 104 18343862233959677217

> <PUBCHEM_SHAPE_MULTIPOLES>
220.27
4.97
1.63
0.79
0.26
0.23
-0.09
0.11
-0.01
0.3
0.03
-0.62
0.08
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.649

> <PUBCHEM_SHAPE_VOLUME>
130.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019292: Ipronidazole

Structure for CHEM019292: Ipronidazole