ContaminantDB: Showing structure for CHEM045417: dimethyl 5-nitroisophthalate

83316
  -OEChem-10101916233D

26 26  0     0  0  0  0  0  0999 V2000
   -2.3566   -2.2310    0.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -2.2401    0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -0.5159   -0.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145   -0.5309   -0.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893    3.8523    0.2290 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1060    3.8475    0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    3.2439    0.1768 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2087   -0.2532   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -0.2583   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.9507   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    1.8292    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    1.1368   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    1.1317   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698   -0.9753   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652   -0.9858   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -3.0436    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -3.0567    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -2.0316   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    1.6627    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    1.6535    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -4.0069    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -3.2130   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226   -2.5684    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -3.2294   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710   -4.0183    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123   -2.5829    0.9421 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 17  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 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
83316

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
4
6
8
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 0.13
12 -0.15
13 -0.15
14 0.63
15 0.63
16 0.28
17 0.28
18 0.15
19 0.15
2 -0.43
20 0.15
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>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0001457400000001

> <PUBCHEM_MMFF94_ENERGY>
54.8481

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.53

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17619067669386210477
10967382 1 17762901360841655508
12553582 1 18411143510726728579
13140716 1 18341050722465900259
13380535 76 17185874437438291089
136203 1 18122907525341966594
138480 1 14880034022289956843
14866123 147 17545598955401596435
15042514 8 17978234859322525011
15490181 7 17044869213996802261
15490181 8 17044846686882778740
15906896 17 17838324194899856183
16945 1 18409448093839928305
19591789 44 17400927891124517270
20510252 161 17623282780487157960
20645477 70 17904468955371328183
212916 134 17043141894330999850
21452121 199 18335687369534537498
21524375 3 16975905100097400013
21650355 55 18265884770618165962
21665056 4 17616814336216563366
221490 88 18048039854831199635
2255824 54 17980486976821846007
23402539 116 17838036127423029509
23530152 11 17185035514271717983
23557571 272 18129101113729189910
23558518 356 18117287952121181386
23559900 14 18338787902589371298
23728640 28 17760082913224115962
257057 1 18411132524178753703
2748010 2 18342444967692692108
3084891 72 18050275978219632175
3091708 16 9210672140725262184
33824 294 17616533299675059819
352729 6 17690565186613972877
458136 41 17471593486409589161
54173680 148 18266459806398204087
58807428 26 17042322740566288234
7364860 26 18051415372486125999
81228 2 18127132978708390217
81539 233 17543060634050143871

> <PUBCHEM_SHAPE_MULTIPOLES>
309.66
5.24
4.83
0.66
0.02
3.79
0.02
-6.62
0.19
-0.01
-0.99
0
-0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.961

> <PUBCHEM_SHAPE_VOLUME>
176.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045417: dimethyl 5-nitroisophthalate

Structure for CHEM045417: dimethyl 5-nitroisophthalate