ContaminantDB: Showing structure for CHEM060152: N'-Hydroxy-1,3-dimethyl-1H-pyrazole-5-carboximidamide

2743877
  -OEChem-09192603523D

21 21  0     0  0  0  0  0  0999 V2000
   -3.5751    0.1135   -0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    0.9798    0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    0.9474    0.0655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -1.6979    0.5489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218    0.4577   -0.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -0.2471    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.3527   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -1.1443   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    2.2493    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -0.4995    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -0.8061   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -2.2164   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    3.0073    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    2.5282   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294    2.1641    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -0.5383    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -1.8928   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -0.3463   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -2.4480    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -1.8323    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994    0.9085   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  3  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2743877

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.34
10 0.58
11 0.18
12 0.15
19 0.4
2 0.31
20 0.4
21 0.4
3 -0.71
4 -0.85
5 -0.51
6 -0.24
7 0.11
8 -0.15
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0029DE4500000001

> <PUBCHEM_MMFF94_ENERGY>
21.5831

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409164394191412904
10219947 1 18060138743122247118
11062470 55 17346313782520192491
12032990 46 18411987957131502158
12897270 3 18410858741783966838
12932764 1 16805592694311254086
14325111 11 18337390542788596630
14648413 74 18192429890669834473
16945 1 18337961082186496400
193761 8 17763741396578909590
19973954 147 18264771154465235841
20201158 50 18410855434406188183
21040471 1 18051129486715256272
23402539 116 18272077258939477415
23402655 69 18341038637171922901
23552423 10 18187087299245668958
2748010 2 18339642377120152380
29004967 10 18342179994154269554
3312278 4 18334300855312279050
528886 8 18412539907742094378

> <PUBCHEM_SHAPE_MULTIPOLES>
200.58
4.62
1.72
0.63
0.11
0.75
-0.01
-1.3
0.55
0.22
-0.26
0.06
-0.03
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.948

> <PUBCHEM_SHAPE_VOLUME>
118.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060152: N'-Hydroxy-1,3-dimethyl-1H-pyrazole-5-carboximidamide

Structure for CHEM060152: N'-Hydroxy-1,3-dimethyl-1H-pyrazole-5-carboximidamide