SynCED: Showing structure for CHEM017846: Temozolomide

5394
  -OEChem-09042101183D

20 21  0     0  0  0  0  0  0999 V2000
    2.6498    1.6852    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   -1.6976    0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    0.7933    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6593   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    1.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231   -1.5299   -0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -1.7251   -0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    0.2869   -0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -0.2747   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    0.2747   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    0.6761    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    1.9271    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -0.9581   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -0.4433   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    2.9218    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -0.0519    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -1.5450   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -1.5476    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    1.3019   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601   -0.1847    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5394

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.14
11 0.64
12 0.04
13 0.3
14 0.72
15 0.15
19 0.37
2 -0.57
20 0.37
3 0.29
4 -0.3
5 -0.57
6 -0.13
7 -0.06
8 -0.8
9 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 donor
5 3 5 9 10 12 rings
6 3 4 6 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000151200000001

> <PUBCHEM_MMFF94_ENERGY>
29.7544

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.497

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410573998052196775
11132069 177 18413101779600591818
11206711 2 18335707074691153572
11471102 20 18410287030202795781
11769659 78 18410851087904383903
12032990 46 18410299124435205178
12897270 3 18409448072423023239
14325111 11 18338516442790423713
15536298 74 18343584066482265688
16945 1 18266459806456291296
193761 8 17834395614178992743
20201158 50 18408885105427194555
20645477 70 18412822491152845943
21267235 1 18411428301834767215
21501502 16 18338803316414645824
21501925 9 18410282606402155802
2334 1 18266741466053285679
23463225 33 18409448093860923380
23552423 10 18333733494068430140
23559900 14 18412260624000330482
2748010 2 18338515347457588892
5084963 1 18273214171063365056
528886 8 18411695521603636283
53812653 166 18199746019281376552
7364860 26 18343020030087014176
8809292 202 18260271858253022243

> <PUBCHEM_SHAPE_MULTIPOLES>
246.49
5.43
1.94
0.56
0.53
0.23
0
-1.3
0
-0.27
0
-0.01
0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.085

> <PUBCHEM_SHAPE_VOLUME>
135.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM017846: Temozolomide

Structure for CHEM017846: Temozolomide