ContaminantDB: Showing structure for CHEM020094: R-(+)-Secobarbital

30019
  -OEChem-10091914383D

35 35  0     1  0  0  0  0  0999 V2000
   -0.0658   -0.7722    2.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -0.3547   -2.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    2.4341    0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    0.8922    1.4686 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    1.1013   -0.7555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -0.2815   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    0.6496   -0.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2964    0.3079    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -1.7353   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    0.5790   -2.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -0.1147    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    0.1134   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141    1.1776   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -2.6792   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038    1.5498    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286    0.7529    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -3.6203    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    1.6892   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    0.4311    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -0.7257    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -1.9212   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -2.0264   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    1.3389   -2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -0.3870   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    0.8246   -2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999    1.0951   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    2.2303    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    1.1194    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    1.4825   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -2.6145   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0061   -0.2834    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316    0.8379    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857    1.3906    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -4.2857    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -3.7458    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30019

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
10
7
8
4
6
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
11 0.57
12 0.57
14 -0.29
15 0.69
17 -0.3
2 -0.57
28 0.37
29 0.37
3 -0.57
30 0.15
34 0.15
35 0.15
4 -0.49
5 -0.49
6 0.12
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 10 hydrophobe
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 11 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000754300000001

> <PUBCHEM_MMFF94_ENERGY>
48.6804

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.712

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18412265072737350648
12423570 1 12891369928596669468
12532896 13 18269272533283251979
13132413 78 17768802070633793632
13134695 92 17834098759188107111
14178342 30 18260838133096303155
14617773 55 16883839632965871068
14817 1 12710033046331643566
15906896 17 17839449326187036990
16945 1 18121193434180599238
19765921 60 17917704742737811809
20820808 20 17775008994055960937
21524375 3 17988063608374890489
23419403 2 14139273544074938190
25 1 17703796954366516056
298252 57 17099508679703057878
305870 269 18340195323920934281
427121 178 18340215171413020435
430814 3 18268128998219794545
576247 118 17400336976438993979
5845 1 13119942714901001452
6442390 28 18268440203440208491
7364860 26 18266176132683223995
81228 2 17686888823552515790
9999458 23 18411418388685952572

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
4.64
2.8
1.82
7.33
2.52
-0.48
-2.72
1.18
-2.81
0.85
-0.42
-0.18
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.729

> <PUBCHEM_SHAPE_VOLUME>
184

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020094: R-(+)-Secobarbital

Structure for CHEM020094: R-(+)-Secobarbital