ContaminantDB: Showing structure for CHEM017159: 4-Nitrophthalimide

6969
  -OEChem-10091912143D

18 19  0     0  0  0  0  0  0999 V2000
   -1.7875    2.6281   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -1.7749    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -0.8004    0.0015 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4095    1.3480    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    0.5490    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    0.1490    0.0006 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6112    0.5616   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -0.7620   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    0.9044   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    1.4122    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -0.7728    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -1.8115   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -0.1432   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -1.4876   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    1.9490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -2.8446   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380    0.8551    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373   -2.3094   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
6969

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.54
11 0.54
12 -0.15
13 0.13
14 -0.15
15 0.15
16 0.15
17 0.37
18 0.15
2 -0.57
3 -0.52
4 -0.52
5 -0.49
6 0.91
7 0.09
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
5 5 7 8 10 11 rings
6 7 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00001B3900000001

> <PUBCHEM_MMFF94_ENERGY>
41.8852

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.771

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412823560520522544
10967382 1 18266458702697091045
11132069 177 18412539920600466680
11206711 2 18410853265584587717
12032990 46 18337677541267693547
13024252 1 10953457431915232675
13380535 21 18197227953059527915
13380535 76 18267298725486282735
14325111 11 18410573985510192736
14614273 12 18188766141879710309
16945 1 18338517439359953955
18186145 218 18130515154185760552
193761 8 18122343480383186371
20510252 161 18342740740731517512
20871998 184 18273217525438338511
21501502 16 18265610983469287211
2334 1 18338516343964036358
23402539 116 18341602776108708967
23402655 69 18268975507169206789
23463225 33 18335136449895034922
23552423 10 18262238807118997363
23559900 14 18343297038492539096
25610 137 18336830904381489579
2748010 2 18267307529916168487
43471831 8 18334008367865764074
528886 8 18411131424952079627
6333449 129 18412261701330337517
7364860 26 18053100618927487494

> <PUBCHEM_SHAPE_MULTIPOLES>
254.67
5.21
2.11
0.58
3.13
0.46
0
0.04
0
-1.02
0
-0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.096

> <PUBCHEM_SHAPE_VOLUME>
137.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017159: 4-Nitrophthalimide

Structure for CHEM017159: 4-Nitrophthalimide