ContaminantDB: Showing structure for CHEM045403: (S)-pyrrolidine-2-carboxamide

6950540
  -OEChem-10101916233D

19 19  0     1  0  0  0  0  0999 V2000
    1.7883   -1.1732    0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -1.0929   -0.4346 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2922    0.9992   -0.0994 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    0.1596   -0.5314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6860    1.1869    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -0.7484    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    0.7593    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -0.0904   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    0.4251   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -1.8327    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -1.4765   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183    2.2072   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    1.1568    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -1.0852    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -1.2719   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    1.1974    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.0541   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.9512    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    1.8820   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
6950540

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
11
8
4
10
12
2
9
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
11 0.45
18 0.37
19 0.37
2 -0.91
3 -0.8
4 0.56
6 0.5
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
5 2 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
006A0E8C00000001

> <PUBCHEM_MMFF94_ENERGY>
13.6071

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18268704090124681657
14390081 3 18273213135802530600
16714656 1 18201727296332097213
18185500 45 18337953514190402759
20096714 4 18413109429037579052
21040471 1 18271529676141813469
23552423 10 18333454226800082606
24536 1 17703231702341895764
29004967 10 16877664577710650525
369184 2 18333728009595692241
5084963 1 17702664328582624611

> <PUBCHEM_SHAPE_MULTIPOLES>
148.8
3.07
1.3
0.68
0.39
0.01
0.01
-0.11
-0.28
-0.03
-0.07
-0.01
0.03
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
292.237

> <PUBCHEM_SHAPE_VOLUME>
90.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045403: (S)-pyrrolidine-2-carboxamide

Structure for CHEM045403: (S)-pyrrolidine-2-carboxamide