Showing structure for #

94364
  -OEChem-10181905063D

19 18  0     1  0  0  0  0  0999 V2000
    1.3530    2.2210   -1.0210 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -1.5233   -1.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   -0.8397    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890    0.0956    1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   -0.1885   -0.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.0545    0.5088 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7599    1.5442    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -0.8047    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370   -0.1467    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340   -0.4125   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -0.2700    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    1.7149    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118    2.1309    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -0.3755   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212   -0.5904   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    0.4544   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -1.2959   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    1.9660   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -2.0646   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94364

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.41
10 0.06
14 0.37
18 0.18
19 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.73
6 0.36
7 0.23
8 0.66
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 2 3 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001709C00000001

> <PUBCHEM_MMFF94_ENERGY>
14.1789

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18046068426071384292
10219947 1 18341885290836588234
12932741 1 17313099795835603769
12932764 1 16877932859201838835
14128692 85 18131637780905394052
20653091 64 18409171046984939243
20711985 327 18342173341423910288
20711985 344 17758678841285950594
21040471 1 17836081552188820488
23418878 81 18193289708688733668
23552423 10 18272091604172664719
29004967 10 18338519642530575002
5084963 1 18342444972282850539
528862 383 18263358251921907796
81228 2 17830453878005249720

> <PUBCHEM_SHAPE_MULTIPOLES>
187.06
3.88
1.8
1.15
2.77
0.85
0.03
-0.51
0.28
-1.81
0.47
0.24
0.05
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
344.176

> <PUBCHEM_SHAPE_VOLUME>
119.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xac18700c>