ContaminantDB: Showing structure for CHEM009265: 1-Propanaminium, 3-butoxy-2-hydroxy-N-(2-hydroxy-3-sulfopropyl)-N,N-dimethyl-, inner salt

3034265
  -OEChem-10091917033D

47 46  0     1  0  0  0  0  0999 V2000
   -3.5915    2.0122   -0.0221 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767   -1.2497   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    0.6376   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4232    0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595    3.1182   -0.9390 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7794    1.3747    0.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    2.2441    0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   -2.2765   -0.0641 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5620   -1.3876   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -1.4538    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -0.5032   -0.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1424   -3.1806   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663   -3.1742    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -0.4956    0.3141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9341    0.7614   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -0.0206    1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688    0.8991    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942    1.3565    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7923    0.2215   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8864    0.6932   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -2.0433   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -0.8306   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -0.9500    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -2.1855    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -0.1997    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -0.9403   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -3.9330   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -3.6706   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -2.5975   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -3.9395    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -3.6495   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -2.5836    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    1.2012   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    0.5604   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    0.8021    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -0.8467    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -0.6898    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    1.2404   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    0.1017    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310    1.7431    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    2.1712   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190    1.7527    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -0.1884   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789   -0.5952    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7457    1.0798   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322   -0.1367   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203    1.4856   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 37  1  0  0  0  0
  3 14  1  0  0  0  0
  3 38  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3034265

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.34
10 0.5
11 0.28
12 0.5
13 0.5
14 0.28
15 0.11
16 0.28
17 0.28
2 -0.68
3 -0.68
37 0.4
38 0.4
4 -0.56
5 -0.82
6 -0.82
7 -0.82
8 -1.01
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 20 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
4 1 5 6 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002E4C9900000001

> <PUBCHEM_MMFF94_ENERGY>
55.723

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.895

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18410293601576488494
10670039 82 18408882945359338292
10681291 71 18341048528001570401
107951 10 18411423916673580686
10803635 8 18272092730002865502
11370993 144 13768750288888493560
12390115 104 18341335513532156521
12616971 3 16733250327832565528
12788726 201 18044639022337987307
14251740 79 17846505820236938504
14251757 5 18411142454776697004
14251764 75 18125159334200326129
14573314 32 18272934938497497780
14713325 29 18336833103331574571
15042514 8 18122344854947353071
15183329 4 18202287966459666028
15575132 122 18041556940678765661
17349148 13 12967133847984049180
17844677 252 18265336295353222648
200 152 14692578745049170842
20645477 56 18412829096406040264
21279426 13 18200881669613209846
2297311 6 18265900339679616786
23557571 272 18342464780819738916
23559900 14 17917426558476300312
32948 21 18413389844022452864
559249 180 18412539882863996706
56616090 163 18413394220024649254

> <PUBCHEM_SHAPE_MULTIPOLES>
375.24
12.46
3.36
1.24
22.26
1.24
0.08
-9.08
3.39
-4.78
0.2
0.89
-0.07
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.966

> <PUBCHEM_SHAPE_VOLUME>
236.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009265: 1-Propanaminium, 3-butoxy-2-hydroxy-N-(2-hydroxy-3-sulfopropyl)-N,N-dimethyl-, inner salt

Structure for CHEM009265: 1-Propanaminium, 3-butoxy-2-hydroxy-N-(2-hydroxy-3-sulfopropyl)-N,N-dimethyl-, inner salt