ContaminantDB: Showing structure for CHEM061518: 1-(2-Morpholinophenyl)dihydro-1H-pyrrole-2,5-dione

2813239
  -OEChem-09202602053D

35 37  0     0  0  0  0  0  0999 V2000
   -3.8915    0.0046    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    1.2929   -2.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    1.4568    2.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -0.8038    0.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    0.9308   -0.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -0.5076    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -1.1555   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -1.3242    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -0.4929   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    0.4873    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -0.1263   -1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025    3.1241   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    3.1337    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    1.6695   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    1.7389    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005   -2.7191    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -1.0332    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -3.2594    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -2.4165    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238   -0.0982    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -1.4421    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -2.1481   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -1.1903   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296    0.6214    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    1.4696    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    0.8527   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935   -0.4457   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    3.5312   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    3.6795   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    3.3278    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    3.8687    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511   -3.3955    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -0.3862   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -4.3364    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987   -2.8374    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2813239

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
7
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.06
13 0.06
14 0.57
15 0.57
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.84
5 -0.24
6 0.37
7 0.37
8 0.1
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
002AED3700000001

> <PUBCHEM_MMFF94_ENERGY>
80.3235

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17469647273440133269
104564 63 17907869400663136006
11244481 83 17023188283141825936
11578080 2 17052130513066627571
11582403 64 16268805757623037664
12035759 4 17686101255684045316
13132413 78 18271531888050139800
13134695 92 18339914910128050733
14251745 187 17972018263523822149
14713325 29 16378360061622995716
14817 1 8961147271264071976
15490181 8 17978495765564101178
16945 1 18409172077972587054
17357779 13 18049707538817809503
17357990 137 17702130026546319067
18981168 100 17975706296137606955
20559304 39 18343591728640683379
21041028 32 18120951515989808945
21160774 45 17184188340652304372
21330990 113 18340751698970581024
21524375 3 17910125933509682503
2255824 54 18411701032052244095
23419403 2 17838017482932853376
23526113 38 17749951055540078707
238 59 18263643034171357007
2748010 2 18192128431062219276
350125 39 17903930189829871002
6442390 28 17473857359339816843
6992083 37 18058163926039962535
7364860 26 18340764931247724751
81228 2 17612035871646200602

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
4.17
3.86
1.55
2.58
2.33
0.08
-3.48
-0.07
-1.69
0.19
0.36
0.92
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.341

> <PUBCHEM_SHAPE_VOLUME>
199.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM061518: 1-(2-Morpholinophenyl)dihydro-1H-pyrrole-2,5-dione

Structure for CHEM061518: 1-(2-Morpholinophenyl)dihydro-1H-pyrrole-2,5-dione