ContaminantDB: Showing structure for CHEM043326: 1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxylic acid

44206103
  -OEChem-10101915013D

25 27  0     0  0  0  0  0  0999 V2000
    4.0534    0.9382    1.0355 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2615   -1.0374 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781    1.8645    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655   -0.2111    1.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    1.2264   -0.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -0.9569    0.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -0.0216   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -0.9237   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036    0.4748   -1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -0.3048   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    0.5111    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    0.6942   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.5763    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    0.3850   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.8640    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -0.8608    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    0.3636    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814   -1.1417   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -1.7324   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    0.5867   -2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7209    1.1838   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    1.6818   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -2.3500    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -2.8426    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    2.2106    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  2  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44206103

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
3
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 -0.03
11 0.72
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.08
17 1.24
18 0.1
19 0.1
2 -0.34
20 0.1
21 0.1
22 0.15
23 0.15
24 0.15
25 0.5
3 -0.65
4 -0.57
5 -0.36
6 -0.36
7 0.03
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 4 11 anion
5 5 6 14 16 17 rings
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
02A2881700000001

> <PUBCHEM_MMFF94_ENERGY>
36.7883

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.731

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18260258629927719650
11132069 177 18334564772425506974
11543360 7 16486683788008554556
12236239 1 18131628981139864375
124424 183 16153972595618908997
12491281 212 18343021086094938203
12500047 106 15339120113290451805
12932764 1 17632852006266626491
13296908 3 16732981990153283482
13581323 91 16877665685828089218
13583140 156 15864619669814316852
13693222 15 16443353087082827857
13705890 14 15554446323248911806
13760787 19 15698004041469950486
14144814 61 18410568483324725242
14289901 80 16199858570379132774
14943859 89 17132122333650757947
15219456 202 17531243907650642191
15279308 16 17168416065748332063
15309172 13 18260828206772910131
15375358 24 17168133495676325719
15653759 3 16153708708786508909
15775835 57 18130508552694426217
16945 1 18260544524172362502
17844478 74 17458068148973438557
18175812 5 16587736529899224223
18186145 218 18342174475237280276
18219364 16 18113614603625287813
19026448 4 15213297508819136510
19026448 5 17131828768209259726
19049666 15 16952524681212397331
19422 9 18060132124419583495
200 152 18337944680276391207
20279233 1 17022616451612864847
20645477 70 18116134598176896767
20871999 31 15769766988146130013
21339142 149 17916861443189467783
22094290 60 16630239294659130247
22854114 59 18113622287427236443
2306618 200 18113890572828575381
23402539 116 17917989465121157100
23493267 7 15339124524206248311
23557571 272 15768907161342156939
23559900 14 14620797081485887470
25 1 18408043992085581366
2748010 2 17898839159119790366
633830 44 18342183254129392964
77492 1 18131061611190510591
81228 2 17611748207468954162

> <PUBCHEM_SHAPE_MULTIPOLES>
311.83
7.33
1.49
1.24
2.84
0.31
0.09
-1.87
-0.4
0.02
-0.2
-1.26
-0.16
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.353

> <PUBCHEM_SHAPE_VOLUME>
168.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043326: 1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxylic acid

Structure for CHEM043326: 1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxylic acid