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7045767
  -OEChem-11122201163D

31 30  0     1  0  0  0  0  0999 V2000
    0.1642    0.9044   -0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -2.5350    0.0659 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7823   -0.9934   -1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    1.9799    1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -0.3438   -0.0391 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0660   -1.0879    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -0.1337    0.7377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8410    0.3376    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    0.7045   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -1.3293   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -0.8092    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -1.5087   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    1.9012    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    2.9134   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -1.5726   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -1.8658    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    0.3118    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852    1.1739    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485    0.7255    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -0.4033    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    0.8967   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    1.6592   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493    0.3135   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712   -1.7927   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -2.0855    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -0.7870   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -0.1521    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -1.5766    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173    3.4063   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    2.4260   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434    3.6681   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  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
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
7045767

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
12 0.91
13 0.66
14 0.06
2 -0.9
3 -0.9
4 -0.57
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 2 3 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
006B828700000001

> <PUBCHEM_MMFF94_ENERGY>
45.7549

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18124588936577511792
12423570 1 9815145567634654400
13380535 76 17975121347251198819
14817 1 13872472859975929132
15490181 8 18046913958881162329
15775835 57 17538555909062792069
161256 15 18333730234404686309
16945 1 18262807379099894833
17990270 104 18409439306468716011
20233049 118 17607509242483317005
20361792 2 18339643317618166199
20645477 70 18265037198120902599
20653091 64 18342459261370129627
20711985 327 18343299223982390650
20711985 344 17760075229527083912
207724 885 18269845211669986379
21061003 4 18339928086845296979
21524375 3 17612868605538430200
23419403 2 15224197959601575458
23552423 10 18340772645204147715
23557571 272 17769652002245060742
2748010 2 18189596290169887941
305870 269 18200312263453666864
68419 9 17129619853390733619
6992083 37 17985278382518445003
7364860 26 18271523207810172603
74978 22 18412543185287385843
81228 2 17834680387854130368
81539 233 18046617077920012429

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
4.33
2.75
1.21
3.3
0.9
-0.02
-1.55
0.24
-2.69
0.52
0.08
0.23
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.164

> <PUBCHEM_SHAPE_VOLUME>
159.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xad1e0494>