ContaminantDB: Showing structure for CHEM045117: 1H-Pyrazole-4-carboxylicacid, 3-(difluoromethyl)-1-methyl-

18983008
  -OEChem-10101916103D

18 18  0     0  0  0  0  0  0999 V2000
   -1.8813    1.5809    1.0894 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    1.5819   -1.0878 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -2.8531    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419   -1.3035    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.1353   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    1.1570   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    0.7654   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -0.6079   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -0.9404   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    1.7348    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    0.3014    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -1.5518    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -1.9281   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    2.7685    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    0.8561   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    0.8545    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -0.6815    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -3.4842    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18983008

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.34
10 0.86
11 0.26
12 0.81
13 0.15
18 0.5
2 -0.34
3 -0.65
4 -0.57
5 0.31
6 -0.71
7 0.11
8 -0.09
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 6 acceptor
3 3 4 12 anion
5 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0121A86000000001

> <PUBCHEM_MMFF94_ENERGY>
22.262

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.433

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17904482900507003020
11206711 2 18409448128447509036
12138202 97 18408880707522803334
12423570 1 18115327591122841760
13380535 21 18268162984823398406
13380535 76 18269548356468246518
16945 1 18338799034579963622
193761 8 18194683670247353539
20871998 184 18272656791598371054
21040471 1 18266459811020361892
23402539 116 18200023070726732391
23552423 10 17899694849854569462
23559900 14 18199761267765575246
241688 4 18049439549927651426
2748010 2 18266747887235368510
6333449 129 18412824681559571880
81228 2 18338240482572852842

> <PUBCHEM_SHAPE_MULTIPOLES>
210.71
3.57
2.38
0.71
3.13
0.81
0
-0.48
0
-1.7
0
-0.25
-0.24
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.42

> <PUBCHEM_SHAPE_VOLUME>
121.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045117: 1H-Pyrazole-4-carboxylicacid, 3-(difluoromethyl)-1-methyl-

Structure for CHEM045117: 1H-Pyrazole-4-carboxylicacid, 3-(difluoromethyl)-1-methyl-