ContaminantDB: Showing structure for CHEM026843: Sinalexin

85760249
  -OEChem-09042104143D

22 24  0     0  0  0  0  0  0999 V2000
    3.0036    0.0824    0.1501 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    2.4886    0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    1.1259    0.2408 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -1.6044   -0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -0.9173   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    0.4616    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -1.0069   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474    0.2000    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -1.8064   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    0.9717    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -2.0266   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   -1.2985   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    0.0659    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    3.2640   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -2.8716   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    2.0316    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -3.0852   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -1.9786   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339    0.4334    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    4.3122   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648    3.1727   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    2.9505   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85760249

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.18
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.42
3 0.44
4 -0.51
6 -0.15
8 -0.11
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
5 1 4 7 8 11 rings
5 3 5 6 7 8 rings
6 5 6 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
051C98F900000001

> <PUBCHEM_MMFF94_ENERGY>
36.0519

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18127998423408857884
10967382 1 18267303316500353995
11132069 177 18342167830901936906
12032990 46 18340211803705434138
12382932 28 18341045229334824818
12423570 1 18051107462033181489
12524768 44 18200317610698428223
12696612 119 18340209686417990763
13132413 78 18412266146558516844
13140716 1 17907296907303036747
14648413 74 18263644137803508497
15490181 8 17760361489060458458
16945 1 18339081617595004619
17990270 104 18338514252320322571
193761 8 17834676376223027650
20511035 2 18130220587863862591
20559304 39 18339083812296711227
20645477 70 18121206847902074199
21029758 27 18335435546673966775
21501502 16 18195811997179535323
21524375 3 17251168901031383013
2334 1 18411981334334038795
23402539 116 18198891527095485351
23419403 2 14825057788272142199
23463225 33 18411136900988123474
23552423 10 18194963169770774959
241688 4 18338797793091633979
2748010 2 18340765931859001783
3071541 12 18194969757934414172
3071541 158 18335136526772020749
528886 8 18341325621906034162
6992083 37 18270976626325386609
7364860 26 18197217155401170913
81228 2 18122634850916834224
90316 7 18117819050380695680

> <PUBCHEM_SHAPE_MULTIPOLES>
276.13
4.44
2.85
0.67
0.84
2.16
0.03
-1.69
-0.05
-1.03
0.5
-0.03
0.14
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.042

> <PUBCHEM_SHAPE_VOLUME>
152.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026843: Sinalexin

Structure for CHEM026843: Sinalexin