ContaminantDB: Showing structure for CHEM044720: methyl 5-nitrohydrogen.isophthalate

74776
  -OEChem-10101915563D

23 23  0     0  0  0  0  0  0999 V2000
    3.2276    0.1668   -0.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622   -3.2361   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -1.8165    0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -1.7474   -0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    3.0633   -0.0050 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1000    3.5998    0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139    2.7420    0.0485 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0158   -0.3681    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -0.9584   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    1.3653    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -1.3395    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    0.9843    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    0.3940   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -0.7658    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -1.9713   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -0.1125   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -2.3862    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    1.7362    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148    0.6751   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -0.1932    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    0.7174   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312   -1.0328   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -3.9114   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
74776

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.13
11 -0.15
12 -0.15
13 -0.15
14 0.63
15 0.63
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.65
23 0.5
3 -0.57
4 -0.57
5 -0.52
6 -0.52
7 0.91
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
3 2 4 15 anion
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001241800000002

> <PUBCHEM_MMFF94_ENERGY>
51.4815

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.738

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17257933693581193885
12173636 292 18122622743573273660
12553582 1 18338510958038656691
13380535 76 17836638635042549855
13538477 17 18190173503952071498
14178342 30 17974547136447922474
14648413 74 17760081118296908107
14790565 3 18267878176773633985
15042514 8 18265336118557963099
15490181 8 17762046641054341071
15669948 3 18337669711716087410
15906896 17 18127397961068596389
16945 1 18339356366499773586
19868273 325 18411141371858973254
20510252 161 18270683056414717824
20645477 70 17472965677101304727
20871998 184 18201439159819075078
21029758 11 18339073921150721351
21029758 27 18264781019994721171
21501502 16 18263079921135752882
21524375 3 17684374949213870024
22112679 90 18125467386148794457
221490 88 17543634583225744051
23402539 116 18272082812227131399
23419403 2 17902199502761814212
23557571 272 18272943713047085900
23558518 356 18189622639989772098
23559900 14 17912640212757519498
23598294 1 18337106769978061290
2748010 2 18197482120565572853
3071541 12 17834679679247823217
3071541 158 18117552057880446845
3071541 250 18121790692142727708
3091708 16 9278800075979272665
352729 6 18050844416719011147
458136 41 17477501806351610609
68521 5 18410577300929533340
7364860 26 17691406734158512167
81228 2 18341058444986000939

> <PUBCHEM_SHAPE_MULTIPOLES>
289.08
5.44
3.7
0.62
5.41
2.72
0.01
-2.77
-0.66
-3.26
0.12
0.16
-0.07
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.349

> <PUBCHEM_SHAPE_VOLUME>
163.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044720: methyl 5-nitrohydrogen.isophthalate

Structure for CHEM044720: methyl 5-nitrohydrogen.isophthalate