ContaminantDB: Showing structure for CHEM020913: Guanidinohydantoin

45071972
  -OEChem-10091915433D

18 18  0     1  0  0  0  0  0999 V2000
   -1.0883    2.4356    0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -1.8823   -0.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -0.9782    0.3701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475    0.4072   -0.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    0.5975   -0.2719 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    0.0659   -0.8669 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   -1.1335    0.8298 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    0.3279    0.5892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1102    1.2127    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -0.9258   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392   -0.1268   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    0.4853    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -1.8499    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    0.7496   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    0.7742   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -0.4916   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -1.3829    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -1.6418    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45071972

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.69
11 0.55
13 0.37
14 0.37
15 0.4
16 0.4
17 0.4
18 0.4
2 -0.57
3 -0.73
4 -0.49
5 -0.7
6 -0.85
7 -0.85
8 0.61
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
16

> <PUBCHEM_CONFORMER_ID>
02AFBE6400000001

> <PUBCHEM_MMFF94_ENERGY>
26.2405

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.725

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18056756529380405232
12897270 3 18410856589978886838
12932764 1 18410580556878825080
13024252 1 17531257157561343009
14128692 85 18268152139524437469
16945 1 18341326691400116665
20645477 70 17476909629694879647
20871998 184 18202567280376912575
21040471 1 18052253990473001688
21061003 4 16702304568035312522
23552423 10 18261393415757712436
2748010 2 18196358424272456113
369184 2 18412260610297861640
8030462 33 18186525401680560962

> <PUBCHEM_SHAPE_MULTIPOLES>
189.73
4.11
1.78
0.75
2.66
0.5
0.02
-1.26
-0.84
-1.34
0.04
0.3
-0.07
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.062

> <PUBCHEM_SHAPE_VOLUME>
107.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020913: Guanidinohydantoin

Structure for CHEM020913: Guanidinohydantoin