ContaminantDB: Showing structure for CHEM040363: 3-Methylcytosine

140523
  -OEChem-09042100103D

16 16  0     0  0  0  0  0  0999 V2000
    2.2166    0.9482   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    0.7460    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    0.4241   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -1.1561    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -0.0748   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672    2.1991    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521   -1.4071    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    0.2171   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279   -1.8966    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    2.4937    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    2.4950   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    2.7256    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622   -2.1253   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -2.9924    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -0.2096   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693    1.4227   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
140523

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
13 0.15
14 0.06
15 0.4
16 0.4
2 -0.47
3 -0.9
4 -0.66
5 0.21
6 0.3
7 -0.14
8 0.84
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 cation
1 3 donor
1 4 acceptor
1 4 donor
6 2 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000224EB00000001

> <PUBCHEM_MMFF94_ENERGY>
25.5313

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18194682562119105607
18185500 45 18411697720463471823
21040471 1 18338517542228140002
23552423 10 18046352924504292767
241688 4 17185594620240043586
2748010 2 18411422846835878838
29004967 10 18261683622576937937
5084963 1 17914610557918811179

> <PUBCHEM_SHAPE_MULTIPOLES>
164.4
2.33
2.16
0.58
0.21
0.22
0
0.35
0
-0.07
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
336.74

> <PUBCHEM_SHAPE_VOLUME>
93.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM040363: 3-Methylcytosine

Structure for CHEM040363: 3-Methylcytosine