ContaminantDB: Showing structure for CHEM025149: N-Acetyl-2,3-dihydro-1H-pyrrole

10909522
  -OEChem-09042103273D

17 17  0     0  0  0  0  0  0999 V2000
    2.0535   -1.1799    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -0.0139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -1.1962   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -0.6477    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    1.1191   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -0.1077   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066    1.1946    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -1.8002    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -1.7998   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -0.9673    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.9675   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073    1.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    2.1076   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    1.7722    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    1.7727   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811    0.9880   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10909522

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
13 0.15
14 0.15
2 -0.47
3 0.3
4 0.14
5 -0.29
6 -0.04
7 0.57
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
5 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00A6775200000001

> <PUBCHEM_MMFF94_ENERGY>
16.4634

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18193550292833597257
12897270 3 18338800134001914284
14325111 11 18410856542882101921
14390081 3 18271242823876825144
16714656 1 18411420635148942583
18185500 45 18265614466666437927
19973954 147 18411139112748581360
20096714 4 18337673014187124968
21040471 1 18410573980872405540
23552423 10 18333452036340381318
24536 1 18339345414417597224
29004967 10 18188777274202657385
369184 2 18409444791178798361
5084963 1 18272083838518164305

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
3.29
1.42
0.59
0.56
0.02
0
-0.16
0
0.13
0
-0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
306.696

> <PUBCHEM_SHAPE_VOLUME>
93.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025149: N-Acetyl-2,3-dihydro-1H-pyrrole

Structure for CHEM025149: N-Acetyl-2,3-dihydro-1H-pyrrole