ContaminantDB: Showing structure for CHEM043231: methyl 4-cyano-2-nitrobenzoate

11356202
  -OEChem-10101914583D

21 21  0     0  0  0  0  0  0999 V2000
    2.5448    0.8611    0.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    0.7184   -1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -2.9704    0.0894 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9383   -1.7742   -0.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -1.8667   -0.0306 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.8396    0.1861    0.2326 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.5748   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -0.6777   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    1.7260   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -0.7790    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    0.3723    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    1.6248   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    0.7206   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    0.2696    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    1.0142    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    2.7077   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -1.7442    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    2.5312   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563    1.9191    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479    0.1326    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    1.1111    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  3  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
11356202

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
11 0.07
12 -0.15
13 0.63
14 0.48
15 0.28
16 0.15
17 0.15
18 0.15
2 -0.57
3 -0.52
4 -0.52
5 0.91
6 -0.56
7 0.09
8 0.13
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 6 acceptor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00AD482A00000001

> <PUBCHEM_MMFF94_ENERGY>
49.3724

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.532

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410014325427938647
10980938 120 18410015403707310031
11132069 177 18408322215777102913
11471102 20 18409165481345730885
13140716 1 18193840577157789449
13380535 76 18334858337809249347
14251717 144 18410009927697984199
14787075 74 17701811309782136529
15207287 21 17967532393758599169
15219456 202 18263074427745883405
15536298 74 18271527498487866911
15775835 57 18202278121550611352
161256 15 18266462005479462615
16945 1 18409454708353535685
17846911 113 18411976992111663625
193761 8 17977384928218276989
20510252 161 18343863299011963720
20645476 183 17460612539012628646
20645477 70 18268427946020173383
21501502 16 18121790434777272001
2334 1 18265054639544877757
23402539 116 18200018663894867396
23463225 33 18259981565623738280
23552423 10 18118130164810300765
2748010 2 18191587441345414117
276578 36 18341897393721937106
3250762 1 17758384184817641181
366044 4 18410571824946425240
4072396 5 18261377945670640825
43471831 8 18335698295746494738
449060 62 18411990130790862973
528886 8 18410292544777163009
53812653 166 18272085036798436657
568465 68 18194984026284893921
581208 293 18410013234558986549
58807428 26 18337375111298546618
69090 78 17632573881137586125
7364860 26 18200312087507661590
81228 2 17907013237614063050

> <PUBCHEM_SHAPE_MULTIPOLES>
275.25
6.09
2.13
0.81
2.87
1.61
-0.06
-1.99
1.28
-0.6
-0.01
-0.6
-0.19
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
583.297

> <PUBCHEM_SHAPE_VOLUME>
152.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043231: methyl 4-cyano-2-nitrobenzoate

Structure for CHEM043231: methyl 4-cyano-2-nitrobenzoate