ContaminantDB: Showing structure for CHEM018950: Amiphenazole

10275
  -OEChem-10091913473D

22 23  0     0  0  0  0  0  0999 V2000
    1.4308   -1.4713    0.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    0.7717   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    2.3534   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728   -1.1648    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -0.0955    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -0.0214    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    1.0636   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -0.1318   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -0.1299    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -0.5340    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156   -0.2024   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -0.2006    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -0.2369   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948   -0.1045   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -0.1011    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -0.2303   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -0.2271    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -0.2917   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055    3.1282   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    2.6192   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -2.1768    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -0.6485   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10275

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.46
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.57
20 0.4
21 0.4
22 0.4
3 -0.88
4 -0.88
5 0.05
6 -0.01
7 0.31
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 cation
1 3 donor
1 4 donor
3 2 4 10 cation
5 1 2 6 7 10 rings
6 5 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000282300000001

> <PUBCHEM_MMFF94_ENERGY>
28.7558

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413108359780632918
10465860 250 17749377145035437152
11471102 20 18408601474197319460
11578080 2 17343464935298432769
12032990 46 18335987480405824754
124424 183 17822002095257121498
12932764 1 17531238491675750731
13296909 8 17060336262717851505
13538477 17 17418088879795950975
14144814 61 18131351916466903495
14993402 34 18202002135763742262
15219456 202 17822293525809775133
15775835 57 17489594488673482017
16945 1 18410574002363001318
17357990 137 17416715563829202617
17844478 74 17822015306692588021
18175812 5 17749112222530570575
19422 9 17846498166352080583
200 152 18272363179360488911
20201158 50 18113337483497703434
20279233 1 17749104508537100987
20361792 2 18342172246012110196
20645477 70 18409722941761586662
20711985 327 18131351895261157356
20715346 28 17677050269100707145
20871998 22 18128264380858924134
21061003 4 18334020475272394065
21639500 275 18267578190175926645
23175994 123 18187652362301836124
232386 152 16630520769398386055
23559900 14 16805317774309179530
3286 77 18261959647445865047
474 4 17628340873393811080
63268167 104 18342173418438117456
74978 22 18270119140072640095
77492 1 17703793643078125317
81228 2 18047190744139149088

> <PUBCHEM_SHAPE_MULTIPOLES>
256.44
6.19
1.39
1.07
0.57
0.6
0
-1.51
0
1.23
0
-1.07
-0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
543.588

> <PUBCHEM_SHAPE_VOLUME>
145.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018950: Amiphenazole

Structure for CHEM018950: Amiphenazole