Showing structure for FDB093758 (Sulforaphane-cysteine-glycine)

66551435
  -OEChem-12282204343D

42 41  0     1  0  0  0  0  0999 V2000
   -3.3377    2.5475    0.1440 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.4177   -2.5234    0.2865 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567   -4.3524    0.4515 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137    2.6044    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162    1.7416    1.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.5037   -1.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476    2.2703   -2.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058   -2.1555   -1.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    0.0139    3.4101 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    0.5090    0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.4702   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347    0.0191   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -2.2351   -1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    0.7935   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -0.5190    2.0677 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9617   -1.4349    1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950   -3.0192   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442    0.7026    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7571    2.9756    1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    1.5381   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    1.4904   -2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423   -1.5742   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -1.9101    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    0.1292   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272    0.4644   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   -3.2811   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -1.8094   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7514    0.7449   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901    0.3611    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -1.0679    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -1.3852   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.8399    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -2.0850    2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813    4.0303    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576    2.3654    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6805    2.8149    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852    0.5593    3.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -0.7551    4.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.3920    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    1.3807   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    2.5202   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.4944   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 42  1  0  0  0  0
  7 21  2  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66551435

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
109
64
59
19
7
100
35
108
15
14
86
97
60
40
2
75
34
13
101
62
36
93
95
66
85
21
107
90
81
6
18
84
77
102
72
41
53
82
54
92
43
69
31
37
78
30
94
89
44
32
106
99
98
105
47
68
70
27
52
22
24
67
83
63
57
80
11
104
79
46
28
111
39
103
96
87
16
112
45
48
5
12
8
65
56
33
42
61
55
110
74
23
17
88
29
76
51
50
71
73
9
49
25
4
26
58
10
38
20
91
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.11
10 -0.73
13 0.3
14 0.19
15 0.33
16 0.23
17 0.58
18 0.57
19 0.19
2 -0.37
20 0.36
21 0.66
3 -0.38
31 0.37
37 0.36
38 0.36
39 0.37
4 -0.5
42 0.5
5 -0.57
6 -0.65
7 -0.57
8 -0.73
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 cation
1 9 donor
3 6 7 21 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03F77E8B00000001

> <PUBCHEM_MMFF94_ENERGY>
18.8978

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
11112662 9 15217861667495865863
12788726 201 17903654204106110727
13009979 54 17755547737313741994
14123250 116 17463988112671838132
14251757 17 16916521284361035821
15119646 57 16306322185637642932
15664445 248 16469791153443074374
3797600 57 17533788357961961795
469060 322 13482512515389474166
539174 4 18189590813981129791
550186 7 17340096233798023944

> <PUBCHEM_SHAPE_MULTIPOLES>
405.3
7
4.91
2.68
6.74
3.89
0.18
-7.36
0.5
1.89
-0.55
-2.54
-1.27
-3.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.685

> <PUBCHEM_SHAPE_VOLUME>
258.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI