PC-Compounds ::= {
{
id {
id cid 3084579
},
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
},
element {
cu,
cl,
cl,
cl,
cl,
s,
s,
s,
s,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
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
},
charge {
{
aid 1,
value 2
},
{
aid 2,
value -1
},
{
aid 3,
value -1
},
{
aid 4,
value -1
},
{
aid 5,
value -1
},
{
aid 10,
value -1
},
{
aid 13,
value -1
},
{
aid 18,
value 1
},
{
aid 20,
value 1
},
{
aid 22,
value 1
},
{
aid 24,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
40,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
55,
56,
57,
58,
58,
59,
59,
60,
60,
61,
61,
66,
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,
77,
77,
77,
78,
78,
78,
79,
79,
79,
80,
80,
80,
81,
81,
81
},
aid2 {
10,
11,
12,
13,
58,
62,
59,
63,
60,
64,
61,
65,
26,
30,
27,
32,
28,
31,
29,
33,
26,
27,
28,
30,
29,
31,
32,
33,
62,
66,
67,
62,
68,
69,
63,
70,
71,
63,
72,
73,
64,
74,
75,
64,
76,
77,
65,
78,
79,
65,
80,
81,
34,
35,
36,
37,
38,
39,
40,
41,
38,
42,
40,
43,
39,
44,
41,
45,
46,
47,
48,
49,
50,
82,
51,
83,
52,
84,
53,
85,
54,
86,
55,
87,
56,
88,
57,
89,
54,
58,
56,
59,
55,
60,
57,
61,
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
},
order {
complex,
complex,
complex,
complex,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
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,
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
}
},
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
},
conformers {
{
x {
{ 118556, 10, -4 },
{ 0, 10, 0 },
{ 116445, 10, -4 },
{ 116445, 10, -4 },
{ 23289, 10, -3 },
{ 56175, 10, -4 },
{ 113714, 10, -4 },
{ 1146, 10, -2 },
{ 181491, 10, -4 },
{ 107088, 10, -4 },
{ 118556, 10, -4 },
{ 118556, 10, -4 },
{ 130024, 10, -4 },
{ 101227, 10, -4 },
{ 101992, 10, -4 },
{ 135376, 10, -4 },
{ 135376, 10, -4 },
{ 47515, 10, -4 },
{ 38855, 10, -4 },
{ 98714, 10, -4 },
{ 113714, 10, -4 },
{ 99826, 10, -4 },
{ 115044, 10, -4 },
{ 190515, 10, -4 },
{ 198807, 10, -4 },
{ 98979, 10, -4 },
{ 110447, 10, -4 },
{ 110447, 10, -4 },
{ 138133, 10, -4 },
{ 98979, 10, -4 },
{ 126665, 10, -4 },
{ 126665, 10, -4 },
{ 138133, 10, -4 },
{ 90269, 10, -4 },
{ 113714, 10, -4 },
{ 113714, 10, -4 },
{ 146079, 10, -4 },
{ 90269, 10, -4 },
{ 123653, 10, -4 },
{ 124163, 10, -4 },
{ 145824, 10, -4 },
{ 81882, 10, -4 },
{ 10849, 10, -3 },
{ 108966, 10, -4 },
{ 155255, 10, -4 },
{ 81882, 10, -4 },
{ 128843, 10, -4 },
{ 129387, 10, -4 },
{ 154745, 10, -4 },
{ 73496, 10, -4 },
{ 113714, 10, -4 },
{ 114156, 10, -4 },
{ 164176, 10, -4 },
{ 73496, 10, -4 },
{ 124094, 10, -4 },
{ 124163, 10, -4 },
{ 163921, 10, -4 },
{ 64836, 10, -4 },
{ 108714, 10, -4 },
{ 109379, 10, -4 },
{ 172956, 10, -4 },
{ 47515, 10, -4 },
{ 108714, 10, -4 },
{ 109823, 10, -4 },
{ 190271, 10, -4 },
{ 38855, 10, -4 },
{ 56175, 10, -4 },
{ 30195, 10, -4 },
{ 38855, 10, -4 },
{ 93714, 10, -4 },
{ 93714, 10, -4 },
{ 123714, 10, -4 },
{ 108714, 10, -4 },
{ 9505, 10, -3 },
{ 94606, 10, -4 },
{ 110267, 10, -4 },
{ 12504, 10, -3 },
{ 199295, 10, -4 },
{ 181979, 10, -4 },
{ 207586, 10, -4 },
{ 198563, 10, -4 },
{ 81882, 10, -4 },
{ 10229, 10, -3 },
{ 102768, 10, -4 },
{ 155406, 10, -4 },
{ 81882, 10, -4 },
{ 135041, 10, -4 },
{ 135587, 10, -4 },
{ 154594, 10, -4 },
{ 68127, 10, -4 },
{ 127331, 10, -4 },
{ 127263, 10, -4 },
{ 169214, 10, -4 },
{ 6085, 10, -3 },
{ 68821, 10, -4 },
{ 103965, 10, -4 },
{ 103965, 10, -4 },
{ 104733, 10, -4 },
{ 104529, 10, -4 },
{ 177056, 10, -4 },
{ 169087, 10, -4 },
{ 35755, 10, -4 },
{ 33486, 10, -4 },
{ 41955, 10, -4 },
{ 53075, 10, -4 },
{ 61545, 10, -4 },
{ 59275, 10, -4 },
{ 27095, 10, -4 },
{ 24825, 10, -4 },
{ 33295, 10, -4 },
{ 45055, 10, -4 },
{ 38855, 10, -4 },
{ 32655, 10, -4 },
{ 88345, 10, -4 },
{ 90614, 10, -4 },
{ 99084, 10, -4 },
{ 99084, 10, -4 },
{ 90614, 10, -4 },
{ 88345, 10, -4 },
{ 123714, 10, -4 },
{ 129914, 10, -4 },
{ 123714, 10, -4 },
{ 103345, 10, -4 },
{ 105614, 10, -4 },
{ 114084, 10, -4 },
{ 100497, 10, -4 },
{ 92089, 10, -4 },
{ 89603, 10, -4 },
{ 89318, 10, -4 },
{ 9137, 10, -3 },
{ 99894, 10, -4 },
{ 115714, 10, -4 },
{ 107306, 10, -4 },
{ 10482, 10, -3 },
{ 124881, 10, -4 },
{ 131238, 10, -4 },
{ 125199, 10, -4 },
{ 202263, 10, -4 },
{ 204738, 10, -4 },
{ 196326, 10, -4 },
{ 185209, 10, -4 },
{ 176687, 10, -4 },
{ 178749, 10, -4 },
{ 210555, 10, -4 },
{ 21303, 10, -3 },
{ 204618, 10, -4 },
{ 192365, 10, -4 },
{ 198412, 10, -4 },
{ 204761, 10, -4 }
},
y {
{ 93271, 10, -4 },
{ 115396, 10, -4 },
{ 205966, 10, -4 },
{ 230792, 10, -4 },
{ 115396, 10, -4 },
{ 88429, 10, -4 },
{ 3135, 10, -3 },
{ 154559, 10, -4 },
{ 97504, 10, -4 },
{ 93271, 10, -4 },
{ 81803, 10, -4 },
{ 104739, 10, -4 },
{ 93271, 10, -4 },
{ 77216, 10, -4 },
{ 1106, 10, -2 },
{ 110855, 10, -4 },
{ 76707, 10, -4 },
{ 73429, 10, -4 },
{ 88429, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 163601, 10, -4 },
{ 171873, 10, -4 },
{ 112289, 10, -4 },
{ 97082, 10, -4 },
{ 85162, 10, -4 },
{ 73694, 10, -4 },
{ 112848, 10, -4 },
{ 10138, 10, -3 },
{ 10138, 10, -3 },
{ 112848, 10, -4 },
{ 73694, 10, -4 },
{ 85162, 10, -4 },
{ 88429, 10, -4 },
{ 66768, 10, -4 },
{ 120029, 10, -4 },
{ 98368, 10, -4 },
{ 98113, 10, -4 },
{ 119775, 10, -4 },
{ 66768, 10, -4 },
{ 8792, 10, -3 },
{ 83587, 10, -4 },
{ 57719, 10, -4 },
{ 128764, 10, -4 },
{ 103372, 10, -4 },
{ 102955, 10, -4 },
{ 128254, 10, -4 },
{ 57719, 10, -4 },
{ 82475, 10, -4 },
{ 88429, 10, -4 },
{ 48671, 10, -4 },
{ 137244, 10, -4 },
{ 97927, 10, -4 },
{ 98113, 10, -4 },
{ 136989, 10, -4 },
{ 48671, 10, -4 },
{ 87478, 10, -4 },
{ 83429, 10, -4 },
{ 4001, 10, -3 },
{ 146029, 10, -4 },
{ 102714, 10, -4 },
{ 83429, 10, -4 },
{ 2269, 10, -3 },
{ 163344, 10, -4 },
{ 102292, 10, -4 },
{ 68429, 10, -4 },
{ 68429, 10, -4 },
{ 83429, 10, -4 },
{ 98429, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 172386, 10, -4 },
{ 155071, 10, -4 },
{ 180659, 10, -4 },
{ 171617, 10, -4 },
{ 117076, 10, -4 },
{ 117498, 10, -4 },
{ 101869, 10, -4 },
{ 87085, 10, -4 },
{ 77387, 10, -4 },
{ 57719, 10, -4 },
{ 128923, 10, -4 },
{ 10957, 10, -3 },
{ 109155, 10, -4 },
{ 128095, 10, -4 },
{ 57719, 10, -4 },
{ 76276, 10, -4 },
{ 101213, 10, -4 },
{ 142277, 10, -4 },
{ 43301, 10, -4 },
{ 84248, 10, -4 },
{ 7868, 10, -3 },
{ 7868, 10, -3 },
{ 43996, 10, -4 },
{ 36025, 10, -4 },
{ 150135, 10, -4 },
{ 142167, 10, -4 },
{ 107365, 10, -4 },
{ 107559, 10, -4 },
{ 73799, 10, -4 },
{ 65329, 10, -4 },
{ 6306, 10, -3 },
{ 6306, 10, -3 },
{ 65329, 10, -4 },
{ 73799, 10, -4 },
{ 88799, 10, -4 },
{ 80329, 10, -4 },
{ 7806, 10, -3 },
{ 98429, 10, -4 },
{ 104629, 10, -4 },
{ 98429, 10, -4 },
{ 1713, 10, -3 },
{ 866, 10, -3 },
{ 1093, 10, -3 },
{ 3445, 10, -3 },
{ 3672, 10, -3 },
{ 2825, 10, -3 },
{ 783, 10, -3 },
{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 175347, 10, -4 },
{ 177833, 10, -4 },
{ 169425, 10, -4 },
{ 158308, 10, -4 },
{ 149783, 10, -4 },
{ 151835, 10, -4 },
{ 18362, 10, -3 },
{ 186106, 10, -4 },
{ 177698, 10, -4 },
{ 165419, 10, -4 },
{ 171458, 10, -4 },
{ 177815, 10, -4 },
{ 111633, 10, -4 },
{ 120044, 10, -4 },
{ 122519, 10, -4 },
{ 12279, 10, -3 },
{ 120728, 10, -4 },
{ 112206, 10, -4 },
{ 96426, 10, -4 },
{ 104837, 10, -4 },
{ 107313, 10, -4 },
{ 87236, 10, -4 },
{ 80887, 10, -4 },
{ 86934, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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 {
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
26,
29,
30,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
aid2 {
26,
30,
27,
32,
28,
31,
29,
33,
26,
27,
28,
30,
29,
31,
32,
33,
34,
37,
38,
41,
38,
42,
40,
43,
39,
44,
41,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
54,
56,
55,
57
}
}
}
}
}
},
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 { 243, 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 12
},
{
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 16
},
{
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 '00000371F07FC000770000040000000000000000000162C408003060
C182000000005881F400001C04000000000C00855A04B3B0D3081008A002226264008290296100
300998202844988820E2E09991842008608002C8C8271080C00EC0000200001000008000040000
200000000000000000'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 "copper;[dimethylamino-[[15,24,34-tris[[dimethylamino(dimet
hyliminio)methyl]sulfanylmethyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacy
clo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,
11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]
methylsulfanyl]methylene]-dimethyl-ammonium;tetrachloride"
},
{
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 "copper;[dimethylamino-[[15,24,34-tris[[[dimethylamino(dime
thyliminio)methyl]thio]methyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacycl
o[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11
,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]me
thylthio]methylidene]-dimethylammonium;tetrachloride"
},
{
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 "copper;[dimethylamino-[[15,24,34-tris[[dimethylamino(dimet
hylazaniumylidene)methyl]sulfanylmethyl]-2,11,20,29,37,39-hexaza-38,40-diazani
danonacyclo[28.6.1.13,10.112,19.121,28.0
4,9.013,18.022,27.031,36]tetraconta-1,3
,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecae
n-6-yl]methylsulfanyl]methylidene]-dimethylazanium;tetrachloride"
},
{
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 "copper;[dimethylamino-[[15,24,34-tris[[dimethylamino(dimet
hylazaniumylidene)methyl]sulfanylmethyl]-2,11,20,29,37,39-hexaza-38,40-diazani
danonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,
3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadeca
en-6-yl]methylsulfanyl]methylidene]-dimethylazanium;tetrachloride"
},
{
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 "copper;[dimethylamino-[[15,24,34-tris[[dimethylamino(dimet
hylazaniumylidene)methyl]sulfanylmethyl]-2,11,20,29,37,39-hexaza-38,40-diazani
danonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,
3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadeca
en-6-yl]methylsulfanyl]methylidene]-dimethyl-azanium;tetrachloride"
},
{
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 "cupric;[dimethylamino-[[15,24,34-tris[[[dimethylamino(dime
thyliminio)methyl]thio]methyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacycl
o[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11
,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]me
thylthio]methylene]-dimethyl-ammonium;tetrachloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C56H68N16S4.4ClH.Cu/c1-65(2)53(66(3)4)73-29-33-17
-21-37-41(25-33)49-58-45(37)57-46-38-22-18-35(31-75-55(69(9)10)70(11)12)27-43(
38)51(59-46)64-52-44-28-36(32-76-56(71(13)14)72(15)16)20-24-40(44)48(63-52)62-
50-42-26-34(19-23-39(42)47(60-49)61-50)30-74-54(67(5)6)68(7)8;;;;;/h17-28H,29-
32H2,1-16H3;4*1H;/q+2;;;;;+2/p-4"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KDXHLJMVLXJXCW-UHFFFAOYSA-J"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1297.271629"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C56H68Cl4CuN16S4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1298.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C(=[N+](C)C)SCC1=CC2=C(C=C1)C3=NC4=NC(=NC5=C6C=C(C=CC
6=C([N-]5)N=C7C8=C(C=CC(=C8)CSC(=[N+](C)C)N(C)C)C(=N7)N=C2[N-]3)CSC(=[N+](C)C)
N(C)C)C9=C4C=CC(=C9)CSC(=[N+](C)C)N(C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Cu+2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C(=[N+](C)C)SCC1=CC2=C(C=C1)C3=NC4=NC(=NC5=C6C=C(C=CC
6=C([N-]5)N=C7C8=C(C=CC(=C8)CSC(=[N+](C)C)N(C)C)C(=N7)N=C2[N-]3)CSC(=[N+](C)C)
N(C)C)C9=C4C=CC(=C9)CSC(=[N+](C)C)N(C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Cu+2]"
},
{
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 { 202, 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 "1295.274579"
}
},
count {
heavy-atom 81,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 6,
tautomers 1
}
}
}