ECMDB: Showing structure for #

6112
  -OEChem-03112023083D

26 26  0     1  0  0  0  0  0999 V2000
    2.5870   -1.3583   -0.3603 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243   -1.1509   -0.4692 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -0.8719    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    0.9806   -0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    0.2515    0.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8858    0.7830   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    1.1796    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -0.1268    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758    0.3883   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201    0.4924    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -0.5299    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -0.0374   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    0.1111    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    1.7676    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798    0.9477   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    2.1143    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    1.4622   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -1.1117   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -0.2916    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    1.3858    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    0.5158   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    1.0570   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    0.3854    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -0.5840    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554   -1.5359   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354   -0.5569   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6112

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
96
127
111
123
19
12
24
26
129
114
8
107
3
128
102
4
79
120
43
106
30
108
41
133
115
5
54
20
131
118
92
104
56
126
37
89
119
73
10
21
105
121
130
14
33
65
2
124
85
125
113
48
91
122
112
25
132
97
70
110
27
116
82
109
38
17
78
103
71
117
63
7
39
36
9
80
31
28
29
81
90
42
74
35
88
64
11
99
62
100
86
15
93
77
51
76
98
57
22
23
66
49
44
6
95
45
69
94
50
16
58
32
18
83
72
34
52
13
87
101
47
67
53
60
84
68
59
55
75
40
46
61

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
10 0.23
11 0.06
12 0.66
2 -0.23
26 0.5
3 -0.65
4 -0.57
5 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
3 3 4 12 anion
4 6 8 9 11 hydrophobe
5 1 2 5 7 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000017E000000001

> <PUBCHEM_MMFF94_ENERGY>
9.493

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17822015302777389897
11287383 113 18334015024932443818
114248 4 18334858328891974707
11471102 20 18342458140932115896
13167823 11 18202561800051604703
14123238 8 17530964700305705655
1420 363 17967257520315479411
14251717 144 18272654524161684646
14251718 22 18187649127901331183
14252887 29 17632304449718756086
15242439 84 18260548909201972891
15375358 24 18333452053594110250
15477762 27 18342181029884946590
17834072 33 18201437012356389454
17834072 8 18334571305223764773
17834076 25 18410012147599853744
1986462 14 18113337497036349727
200 152 17988924457206812265
20279233 1 18186809088159383898
20645477 70 18343023259564934310
20719005 15 18410012143373445280
22485316 2 18342454850364856894
23402539 116 18040145227819402196
23402655 69 18342457032498302708
23557571 272 17676203529278220300
33824 294 18412263913755920786
4047638 21 7997966878192754956
42 15 18272937111054565139
4214541 1 18410575059310266385
42788 4 18333449854670957848
449060 50 18340768238245922620
4990 188 18260268538274651954
522135 26 18343865515768163934
542803 24 14851606570181844796
57483677 66 18343300379254792175
77779 3 18410575084826700169

> <PUBCHEM_SHAPE_MULTIPOLES>
242.91
11.81
1.27
0.73
7.93
0.17
-0.02
1.39
-0.65
-1.03
-0.1
0.04
0.01
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.986

> <PUBCHEM_SHAPE_VOLUME>
155.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for #

Structure for #<Compound:0xabf2e88c>