ContaminantDB: Showing structure for CHEM043801: 4-(N-Nitroso-N-methyl)aminoantipyrin

126438
  -OEChem-10101915183D

32 33  0     1  0  0  0  0  0999 V2000
   -0.3929    1.9672   -0.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745    0.6508   -0.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -1.4668   -0.0645 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.5823   -0.1980   -0.2220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    0.6680    0.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316   -0.0023   -0.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583   -1.2751    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    0.0146    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    0.7521   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    0.0536   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841   -2.5585   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -2.4289    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    1.2657   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -0.9079    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160    2.0604    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8814    1.5137   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595   -0.6598    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    0.5511    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -3.5190   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -2.4916   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -2.5702   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   -2.8684   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -2.1542    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -3.2069    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    2.0283   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073   -1.8475    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    2.2394    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575    2.2842    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    2.7658   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055    2.4538   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977   -1.4057    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638    0.7444    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126438

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
19
8
2
17
18
7
13
11
10
6
15
3
9
4
14
5
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.12
11 0.37
12 0.14
13 -0.15
14 -0.15
15 0.37
16 -0.15
17 -0.15
18 -0.15
2 -0.16
25 0.15
26 0.15
3 -0.49
30 0.15
31 0.15
32 0.15
4 -0.16
5 -0.3
7 -0.04
8 0.11
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 3 4 7 8 9 rings
6 10 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001EDE600000001

> <PUBCHEM_MMFF94_ENERGY>
73.432

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410577331205833474
10967382 1 18410012109177263190
11132069 177 18410012143310141712
11680986 33 18339938003846038942
12173636 292 18342452673064377332
12236239 1 18040434421453678260
12251169 10 18334294258178883936
12403814 3 17749103396552093181
13140716 1 18337673121556045848
13380535 76 18411702062891958751
13583140 156 17312828181924749329
13675066 3 17458347446190811385
13760787 19 18187368774480848966
14897335 6 18411419501035152231
15196674 1 18336264656251848602
15442244 35 18335979754033784146
15536298 74 18129384791354431239
15775835 57 18408606980851788608
16945 1 18337682901196663127
1813 80 16951408707729577102
19050596 39 18187921816081771240
19422 9 18187646968113186002
20510252 161 18201166566982321682
21267235 1 18335428958584648314
21524375 3 18412261714057087755
22182313 1 18198648625447381231
23184049 59 18260831479569553868
23402539 116 18341603824639547565
23463225 33 18334575750388243782
23557571 272 18198635504269128478
23559900 14 18342460353030125582
2748010 2 18269015166016542047
335352 9 18408884006305866310
34934 24 18261669376465945920
3545911 37 18409167723192006680
4340502 62 16950288378125799011
474229 33 18412262848524611327
5104073 3 18262795285178936904
537710 114 18411139142776559128
58051976 100 18334859467369492676
69090 78 18410006641467656482
7097593 13 18115293468124822202
7364860 26 18127695920225215078
9709674 26 18341336612859375862

> <PUBCHEM_SHAPE_MULTIPOLES>
338.77
8.38
2.37
0.76
0.47
0.78
0
-2.79
-1
-1
0.15
0.2
0.1
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.277

> <PUBCHEM_SHAPE_VOLUME>
191.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043801: 4-(N-Nitroso-N-methyl)aminoantipyrin

Structure for CHEM043801: 4-(N-Nitroso-N-methyl)aminoantipyrin