Showing structure for FDB008291 (N-Nitroso-pyrrolidine)

13591
  -OEChem-09042103563D

15 15  0     0  0  0  0  0  0999 V2000
   -2.3688   -0.3887   -0.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    0.2143   -0.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    0.5163    0.1579 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.4935   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122   -0.9925   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    1.2174    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -1.0604    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    0.7387    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    0.7729   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -1.4081   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -1.5549    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    1.5286    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    2.1118   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -1.9324   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -1.1436    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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
  4  5  1  0  0  0  0
  4  6  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 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13591

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.16
2 -0.36
3 -0.01
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 2 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000351700000001

> <PUBCHEM_MMFF94_ENERGY>
8.8965

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18267583507292451147
20096714 4 18411138082035278768
21040471 1 18337110193304249096
23552423 10 18117568314353033734
29004967 10 18408889516252774866
5460574 1 9223235143362163413

> <PUBCHEM_SHAPE_MULTIPOLES>
128.23
2.61
1.25
0.61
1.05
0.02
0.01
0.11
-0.18
-0.35
0.06
-0.05
0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
250.035

> <PUBCHEM_SHAPE_VOLUME>
80

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI