PC-Compounds ::= {
{
id {
id cid 5284551
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154
},
element {
cl,
cl,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value -1
},
{
aid 2,
value -1
},
{
aid 19,
value 1
},
{
aid 20,
value 1
}
}
},
bonds {
aid1 {
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
19,
19,
20,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
36,
37,
37,
37,
38,
38,
38,
39,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
48,
51,
51,
52,
52,
53,
53,
54,
54,
55,
56,
57,
58,
61,
61,
61,
62,
62,
62,
63,
64,
65,
65,
65,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
76
},
aid2 {
39,
61,
40,
62,
45,
63,
46,
64,
47,
67,
48,
68,
49,
69,
50,
70,
55,
71,
56,
72,
57,
73,
58,
74,
59,
75,
60,
76,
63,
64,
21,
23,
25,
31,
22,
24,
26,
32,
27,
33,
77,
28,
34,
78,
29,
79,
80,
30,
81,
82,
37,
83,
84,
38,
85,
86,
35,
39,
36,
40,
35,
87,
88,
36,
89,
90,
91,
92,
93,
94,
95,
96,
41,
97,
98,
42,
99,
100,
43,
44,
45,
101,
102,
46,
103,
104,
47,
48,
51,
52,
53,
54,
49,
105,
50,
106,
107,
108,
109,
110,
49,
50,
56,
111,
55,
112,
58,
113,
57,
114,
59,
59,
60,
60,
115,
116,
117,
118,
119,
120,
65,
66,
66,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 21,
top 25,
bottom 23,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 22,
top 24,
bottom 26,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 19,
top 33,
bottom 27,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 20,
top 28,
bottom 34,
below 78,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154
},
conformers {
{
x {
{ 105509, 10, -4 },
{ 105509, 10, -4 },
{ 184167, 10, -4 },
{ 31878, 10, -4 },
{ 128022, 10, -4 },
{ 88022, 10, -4 },
{ 201984, 10, -4 },
{ 14061, 10, -4 },
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{ 14061, 10, -4 },
{ 132041, 10, -4 },
{ 149362, 10, -4 },
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{ 113022, 10, -4 },
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{ 58022, 10, -4 },
{ 166682, 10, -4 },
{ 49362, 10, -4 },
{ 158022, 10, -4 },
{ 58022, 10, -4 },
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{ 175343, 10, -4 },
{ 40702, 10, -4 },
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{ 163392, 10, -4 },
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{ 19593, 10, -3 },
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{ 20114, 10, -4 },
{ 17943, 10, -4 },
{ 26438, 10, -4 },
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{ 104099, 10, -4 },
{ 97196, 10, -4 },
{ 207584, 10, -4 },
{ 216044, 10, -4 },
{ 213742, 10, -4 },
{ 8461, 10, -4 },
{ 0, 10, 0 },
{ 2302, 10, -4 },
{ 195745, 10, -4 },
{ 201921, 10, -4 },
{ 208145, 10, -4 },
{ 20299, 10, -4 },
{ 14123, 10, -4 },
{ 7899, 10, -4 },
{ 126481, 10, -4 },
{ 118012, 10, -4 },
{ 120281, 10, -4 },
{ 161122, 10, -4 },
{ 163392, 10, -4 },
{ 154922, 10, -4 },
{ 89563, 10, -4 },
{ 98033, 10, -4 },
{ 95763, 10, -4 },
{ 54922, 10, -4 },
{ 52653, 10, -4 },
{ 61122, 10, -4 },
{ 138241, 10, -4 },
{ 132041, 10, -4 },
{ 125841, 10, -4 },
{ 77803, 10, -4 },
{ 84003, 10, -4 },
{ 90203, 10, -4 }
},
y {
{ 25132, 10, -4 },
{ 0, 10, 0 },
{ 17294, 10, -3 },
{ 90287, 10, -4 },
{ 140274, 10, -4 },
{ 122953, 10, -4 },
{ 162836, 10, -4 },
{ 100391, 10, -4 },
{ 142353, 10, -4 },
{ 120874, 10, -4 },
{ 172594, 10, -4 },
{ 202594, 10, -4 },
{ 90633, 10, -4 },
{ 60633, 10, -4 },
{ 192594, 10, -4 },
{ 70633, 10, -4 },
{ 148934, 10, -4 },
{ 114293, 10, -4 },
{ 157594, 10, -4 },
{ 105633, 10, -4 },
{ 162594, 10, -4 },
{ 100633, 10, -4 },
{ 147594, 10, -4 },
{ 115633, 10, -4 },
{ 157594, 10, -4 },
{ 105633, 10, -4 },
{ 157594, 10, -4 },
{ 105633, 10, -4 },
{ 142594, 10, -4 },
{ 120633, 10, -4 },
{ 166255, 10, -4 },
{ 96973, 10, -4 },
{ 172594, 10, -4 },
{ 90633, 10, -4 },
{ 147594, 10, -4 },
{ 115633, 10, -4 },
{ 148934, 10, -4 },
{ 114293, 10, -4 },
{ 162941, 10, -4 },
{ 100286, 10, -4 },
{ 177594, 10, -4 },
{ 85633, 10, -4 },
{ 142248, 10, -4 },
{ 120979, 10, -4 },
{ 148934, 10, -4 },
{ 114293, 10, -4 },
{ 157803, 10, -4 },
{ 105425, 10, -4 },
{ 147386, 10, -4 },
{ 115841, 10, -4 },
{ 187594, 10, -4 },
{ 172594, 10, -4 },
{ 75633, 10, -4 },
{ 90633, 10, -4 },
{ 177594, 10, -4 },
{ 192594, 10, -4 },
{ 85633, 10, -4 },
{ 70633, 10, -4 },
{ 187594, 10, -4 },
{ 75633, 10, -4 },
{ 17804, 10, -3 },
{ 85187, 10, -4 },
{ 140274, 10, -4 },
{ 122953, 10, -4 },
{ 131614, 10, -4 },
{ 131614, 10, -4 },
{ 157869, 10, -4 },
{ 105358, 10, -4 },
{ 132353, 10, -4 },
{ 130874, 10, -4 },
{ 177594, 10, -4 },
{ 207594, 10, -4 },
{ 85633, 10, -4 },
{ 55633, 10, -4 },
{ 202594, 10, -4 },
{ 60633, 10, -4 },
{ 165694, 10, -4 },
{ 97533, 10, -4 },
{ 148671, 10, -4 },
{ 141768, 10, -4 },
{ 114556, 10, -4 },
{ 121459, 10, -4 },
{ 1637, 10, -2 },
{ 159715, 10, -4 },
{ 99527, 10, -4 },
{ 103512, 10, -4 },
{ 137845, 10, -4 },
{ 137845, 10, -4 },
{ 125382, 10, -4 },
{ 125382, 10, -4 },
{ 169355, 10, -4 },
{ 171624, 10, -4 },
{ 163155, 10, -4 },
{ 93873, 10, -4 },
{ 91603, 10, -4 },
{ 100073, 10, -4 },
{ 171518, 10, -4 },
{ 17842, 10, -3 },
{ 9171, 10, -3 },
{ 84807, 10, -4 },
{ 142828, 10, -4 },
{ 146814, 10, -4 },
{ 120399, 10, -4 },
{ 116414, 10, -4 },
{ 136048, 10, -4 },
{ 127179, 10, -4 },
{ 15504, 10, -3 },
{ 151055, 10, -4 },
{ 108187, 10, -4 },
{ 112173, 10, -4 },
{ 190694, 10, -4 },
{ 166394, 10, -4 },
{ 72533, 10, -4 },
{ 96833, 10, -4 },
{ 172707, 10, -4 },
{ 181202, 10, -4 },
{ 183373, 10, -4 },
{ 9052, 10, -3 },
{ 82025, 10, -4 },
{ 79854, 10, -4 },
{ 125508, 10, -4 },
{ 129493, 10, -4 },
{ 137719, 10, -4 },
{ 133734, 10, -4 },
{ 152488, 10, -4 },
{ 15479, 10, -3 },
{ 163251, 10, -4 },
{ 110739, 10, -4 },
{ 108437, 10, -4 },
{ 99977, 10, -4 },
{ 132377, 10, -4 },
{ 126153, 10, -4 },
{ 132329, 10, -4 },
{ 13085, 10, -3 },
{ 137074, 10, -4 },
{ 130898, 10, -4 },
{ 182964, 10, -4 },
{ 180694, 10, -4 },
{ 172225, 10, -4 },
{ 202225, 10, -4 },
{ 210694, 10, -4 },
{ 212964, 10, -4 },
{ 80264, 10, -4 },
{ 82533, 10, -4 },
{ 91002, 10, -4 },
{ 61002, 10, -4 },
{ 52533, 10, -4 },
{ 50264, 10, -4 },
{ 202594, 10, -4 },
{ 208794, 10, -4 },
{ 202594, 10, -4 },
{ 60633, 10, -4 },
{ 54433, 10, -4 },
{ 60633, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
20,
21,
22,
27,
27,
28,
28,
35,
36,
39,
40,
41,
41,
42,
42,
43,
44,
47,
48,
51,
52,
53,
54,
55,
56,
57,
58
},
aid2 {
31,
32,
33,
34,
35,
39,
36,
40,
43,
44,
47,
48,
51,
52,
53,
54,
49,
50,
49,
50,
56,
55,
58,
57,
59,
59,
60,
60
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 154, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 18
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 29
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07F3E000600000000000000000000000000000000003C78
C1820000000000B15400001E00000000000C2CE19806320E83000400880220D208008208002020
000088010E8C880D273284B11B86302A67C0158AA807F3F0FF0EA0000108001840004000021000
308000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "O1-[3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimeth
oxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]
O4-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3
,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate;dichloride"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "butanedioic acid
O1-[3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3
,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] ester
O4-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3
,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] ester;dichloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-O-[3-[(1S,2R)-6,7,8-trimethoxy-2-me
thyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-iu
m-2-yl]propyl]
4-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trim
ethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]
butanedioate;dichloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-O-[3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimet
hoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]
4-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-
3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate;dichloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "O1-[3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimeth
oxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]
O4-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3
,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate;dichloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "succinic acid
O1-[3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-3,4-dihyd
ro-1H-isoquinolin-2-ium-2-yl]propyl] ester
O4-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-3,4-dihyd
ro-1H-isoquinolin-2-ium-2-yl]propyl] ester;dichloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-
11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(
59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40
(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1
H/q+2;;/p-2/t39-,40+,57-,58+;;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "APADFLLAXHIMFU-LGIHQUBZSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1104.4728398"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C56H78Cl2N2O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1106.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC
)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC
)C.[Cl-].[Cl-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[N@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)
OC)OC)CCCOC(=O)CCC(=O)OCCC[N@+]4(CCC5=CC(=C(C(=C5[C@@H]4CC6=CC(=C(C(=C6)OC)OC)
OC)OC)OC)OC)C.[Cl-].[Cl-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 163, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1104.4728398"
}
},
count {
heavy-atom 76,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}