Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

443142
  -OEChem-10012103483D

27 27  0     1  0  0  0  0  0999 V2000
   -1.3259   -1.1598   -0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    2.0525    0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    2.8738    0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    0.9467   -1.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703    1.5553   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -3.2482    0.6323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -1.2505    0.4095 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8405   -2.2299   -0.3145 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3994    0.1464    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -1.5630   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    0.5772    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.2705   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    1.9598    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -0.4182    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    0.7877   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.7593    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -1.6787    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -2.7583   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605    0.8057    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -2.1682   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    0.1424   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456   -2.8078    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -3.8973    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349   -1.6609    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999   -0.1561    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    2.9660    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259    1.7493   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443142

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
11
12
16
10
13
5
8
7
6
14
9
2
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 -0.29
11 0.01
12 -0.15
13 0.71
14 0.09
15 0.71
16 -0.3
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.36
23 0.36
24 0.15
25 0.15
26 0.5
27 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.99
7 0.42
8 0.41
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 3 13 anion
3 4 5 15 anion
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0006C30600000001

> <PUBCHEM_MMFF94_ENERGY>
42.8533

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.871

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410853278443271454
10130415 120 17829330189948607251
104564 63 17477776684268636206
10608611 8 18408608045935151617
12654215 9 18338237046720237854
13380535 76 18054794159092115418
13464514 151 18339364059018549652
14614273 12 17909545399902141943
14648413 74 18337110073097899531
15219456 202 18410017653763835945
15490181 7 18337956799856851531
16945 1 18270689674949076442
18186145 218 18058465333869742292
18219364 16 18338525234657154721
19049666 15 18188777119794883177
20711985 344 17045722447646934830
21041028 32 17690000033658670921
21524375 3 18054509376853443322
21947302 44 18338791230576758171
220403 375 18054497278009522890
22802520 49 18261681363508549009
23402539 116 17549250884272455878
238 59 18197752553471678981
25 1 18270693051083248732
2748010 2 18337114561075005644
305870 269 18335975458707779018
31174 14 18338254682183301875
7364860 26 18339074895786583107
74978 22 18270681961525403479
81228 2 17532109314034183331

> <PUBCHEM_SHAPE_MULTIPOLES>
294.94
4.79
3.01
1.09
2.61
0.2
-0.12
-2.1
-0.18
-2.2
0.49
0.46
0.06
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.245

> <PUBCHEM_SHAPE_VOLUME>
165.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

Showing structure for #

Structure for #<Compound:0xab950ca8>