PC-Compounds ::= {
{
id {
id cid 3081907
},
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
},
element {
lu,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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 3
},
{
aid 12,
value -1
},
{
aid 13,
value -1
},
{
aid 17,
value -1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
31,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
48,
49,
50,
50,
51,
52,
52,
53,
53,
54,
56,
56,
56,
57,
57,
57,
58,
58,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
70,
71,
71,
71,
71
},
aid2 {
46,
106,
47,
107,
54,
56,
55,
57,
58,
60,
59,
61,
62,
64,
63,
65,
66,
68,
67,
69,
72,
73,
72,
73,
146,
147,
24,
25,
30,
40,
31,
41,
48,
50,
49,
51,
23,
24,
28,
25,
29,
32,
33,
30,
34,
36,
31,
35,
37,
42,
74,
75,
43,
76,
77,
32,
33,
78,
79,
38,
80,
81,
39,
82,
83,
40,
44,
41,
45,
46,
84,
85,
47,
86,
87,
48,
49,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
51,
52,
53,
54,
108,
55,
109,
55,
58,
110,
111,
59,
112,
113,
114,
115,
116,
117,
62,
118,
119,
63,
120,
121,
122,
123,
124,
125,
66,
126,
127,
67,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
72,
140,
141,
142,
73,
143,
144,
145
},
order {
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,
double,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
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,
double,
double,
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,
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
},
conformers {
{
x {
{ 9734, 10, -3 },
{ 26631, 10, -4 },
{ 155108, 10, -4 },
{ 80369, 10, -4 },
{ 100551, 10, -4 },
{ 55369, 10, -4 },
{ 125551, 10, -4 },
{ 35369, 10, -4 },
{ 145551, 10, -4 },
{ 10369, 10, -4 },
{ 17055, 10, -3 },
{ 8968, 10, -3 },
{ 105001, 10, -4 },
{ 81568, 10, -4 },
{ 120001, 10, -4 },
{ 9046, 10, -3 },
{ 90912, 10, -4 },
{ 76799, 10, -4 },
{ 104799, 10, -4 },
{ 80278, 10, -4 },
{ 100641, 10, -4 },
{ 85822, 10, -4 },
{ 96003, 10, -4 },
{ 82675, 10, -4 },
{ 99149, 10, -4 },
{ 61132, 10, -4 },
{ 120467, 10, -4 },
{ 79944, 10, -4 },
{ 102695, 10, -4 },
{ 70875, 10, -4 },
{ 11095, 10, -3 },
{ 72992, 10, -4 },
{ 108833, 10, -4 },
{ 52956, 10, -4 },
{ 129127, 10, -4 },
{ 61132, 10, -4 },
{ 120467, 10, -4 },
{ 43881, 10, -4 },
{ 137787, 10, -4 },
{ 70815, 10, -4 },
{ 110784, 10, -4 },
{ 84011, 10, -4 },
{ 99604, 10, -4 },
{ 537, 10, -2 },
{ 127898, 10, -4 },
{ 35706, 10, -4 },
{ 146448, 10, -4 },
{ 72932, 10, -4 },
{ 107637, 10, -4 },
{ 85369, 10, -4 },
{ 95551, 10, -4 },
{ 80278, 10, -4 },
{ 100641, 10, -4 },
{ 85369, 10, -4 },
{ 95551, 10, -4 },
{ 70369, 10, -4 },
{ 110551, 10, -4 },
{ 65369, 10, -4 },
{ 115551, 10, -4 },
{ 50369, 10, -4 },
{ 130551, 10, -4 },
{ 40369, 10, -4 },
{ 140551, 10, -4 },
{ 25369, 10, -4 },
{ 155551, 10, -4 },
{ 20369, 10, -4 },
{ 16055, 10, -3 },
{ 5369, 10, -4 },
{ 17555, 10, -3 },
{ 100813, 10, -4 },
{ 110004, 10, -4 },
{ 91416, 10, -4 },
{ 110001, 10, -4 },
{ 75637, 10, -4 },
{ 74804, 10, -4 },
{ 108169, 10, -4 },
{ 106512, 10, -4 },
{ 68385, 10, -4 },
{ 11344, 10, -3 },
{ 49414, 10, -4 },
{ 57352, 10, -4 },
{ 125142, 10, -4 },
{ 133112, 10, -4 },
{ 47423, 10, -4 },
{ 39485, 10, -4 },
{ 141773, 10, -4 },
{ 133802, 10, -4 },
{ 78347, 10, -4 },
{ 86533, 10, -4 },
{ 89675, 10, -4 },
{ 93708, 10, -4 },
{ 97688, 10, -4 },
{ 105501, 10, -4 },
{ 57849, 10, -4 },
{ 49093, 10, -4 },
{ 49552, 10, -4 },
{ 132047, 10, -4 },
{ 132506, 10, -4 },
{ 12375, 10, -3 },
{ 32164, 10, -4 },
{ 40102, 10, -4 },
{ 142462, 10, -4 },
{ 150433, 10, -4 },
{ 68814, 10, -4 },
{ 111759, 10, -4 },
{ 21562, 10, -4 },
{ 160477, 10, -4 },
{ 74078, 10, -4 },
{ 106841, 10, -4 },
{ 64543, 10, -4 },
{ 71446, 10, -4 },
{ 109474, 10, -4 },
{ 116377, 10, -4 },
{ 71195, 10, -4 },
{ 64293, 10, -4 },
{ 116627, 10, -4 },
{ 109724, 10, -4 },
{ 56195, 10, -4 },
{ 49293, 10, -4 },
{ 131627, 10, -4 },
{ 124724, 10, -4 },
{ 34543, 10, -4 },
{ 41446, 10, -4 },
{ 139474, 10, -4 },
{ 146377, 10, -4 },
{ 19543, 10, -4 },
{ 26446, 10, -4 },
{ 154474, 10, -4 },
{ 161377, 10, -4 },
{ 26195, 10, -4 },
{ 19293, 10, -4 },
{ 161627, 10, -4 },
{ 154724, 10, -4 },
{ 10739, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 18092, 10, -3 },
{ 17865, 10, -3 },
{ 170181, 10, -4 },
{ 102934, 10, -4 },
{ 106639, 10, -4 },
{ 98693, 10, -4 },
{ 103804, 10, -4 },
{ 110006, 10, -4 },
{ 116204, 10, -4 },
{ 95829, 10, -4 },
{ 85091, 10, -4 }
},
y {
{ 46218, 10, -4 },
{ 46048, 10, -4 },
{ 48711, 10, -4 },
{ 108237, 10, -4 },
{ 108237, 10, -4 },
{ 116897, 10, -4 },
{ 116897, 10, -4 },
{ 134218, 10, -4 },
{ 134218, 10, -4 },
{ 142878, 10, -4 },
{ 142878, 10, -4 },
{ 52646, 10, -4 },
{ 3979, 10, -3 },
{ 6423, 10, -3 },
{ 3113, 10, -3 },
{ 176908, 10, -4 },
{ 38557, 10, -4 },
{ 54254, 10, -4 },
{ 53802, 10, -4 },
{ 73124, 10, -4 },
{ 73124, 10, -4 },
{ 2289, 10, -3 },
{ 2289, 10, -3 },
{ 32573, 10, -4 },
{ 32573, 10, -4 },
{ 49163, 10, -4 },
{ 48711, 10, -4 },
{ 14799, 10, -4 },
{ 15458, 10, -4 },
{ 45678, 10, -4 },
{ 45678, 10, -4 },
{ 35719, 10, -4 },
{ 35719, 10, -4 },
{ 43405, 10, -4 },
{ 43711, 10, -4 },
{ 59345, 10, -4 },
{ 58892, 10, -4 },
{ 47606, 10, -4 },
{ 48711, 10, -4 },
{ 62491, 10, -4 },
{ 62039, 10, -4 },
{ 5664, 10, -4 },
{ 5948, 10, -4 },
{ 66036, 10, -4 },
{ 65584, 10, -4 },
{ 41847, 10, -4 },
{ 43711, 10, -4 },
{ 7245, 10, -3 },
{ 71722, 10, -4 },
{ 81942, 10, -4 },
{ 81942, 10, -4 },
{ 90759, 10, -4 },
{ 90759, 10, -4 },
{ 99577, 10, -4 },
{ 99577, 10, -4 },
{ 108237, 10, -4 },
{ 108237, 10, -4 },
{ 116897, 10, -4 },
{ 116897, 10, -4 },
{ 125558, 10, -4 },
{ 125558, 10, -4 },
{ 125558, 10, -4 },
{ 125558, 10, -4 },
{ 134218, 10, -4 },
{ 134218, 10, -4 },
{ 142878, 10, -4 },
{ 142878, 10, -4 },
{ 151539, 10, -4 },
{ 151538, 10, -4 },
{ 65914, 10, -4 },
{ 21131, 10, -4 },
{ 62494, 10, -4 },
{ 3113, 10, -3 },
{ 19259, 10, -4 },
{ 11332, 10, -4 },
{ 12548, 10, -4 },
{ 20344, 10, -4 },
{ 3157, 10, -3 },
{ 3157, 10, -3 },
{ 38316, 10, -4 },
{ 39033, 10, -4 },
{ 38961, 10, -4 },
{ 38961, 10, -4 },
{ 52694, 10, -4 },
{ 51978, 10, -4 },
{ 5346, 10, -3 },
{ 5346, 10, -3 },
{ 3142, 10, -4 },
{ 0, 10, 0 },
{ 8186, 10, -4 },
{ 7863, 10, -4 },
{ 51, 10, -4 },
{ 4032, 10, -4 },
{ 70644, 10, -4 },
{ 70185, 10, -4 },
{ 61428, 10, -4 },
{ 60976, 10, -4 },
{ 69732, 10, -4 },
{ 70191, 10, -4 },
{ 36759, 10, -4 },
{ 37476, 10, -4 },
{ 38961, 10, -4 },
{ 38961, 10, -4 },
{ 77085, 10, -4 },
{ 76353, 10, -4 },
{ 42478, 10, -4 },
{ 45611, 10, -4 },
{ 90759, 10, -4 },
{ 90759, 10, -4 },
{ 106117, 10, -4 },
{ 102131, 10, -4 },
{ 102131, 10, -4 },
{ 106116, 10, -4 },
{ 119018, 10, -4 },
{ 123003, 10, -4 },
{ 123003, 10, -4 },
{ 119018, 10, -4 },
{ 127678, 10, -4 },
{ 131663, 10, -4 },
{ 131663, 10, -4 },
{ 127678, 10, -4 },
{ 123437, 10, -4 },
{ 119452, 10, -4 },
{ 119452, 10, -4 },
{ 123437, 10, -4 },
{ 132098, 10, -4 },
{ 128112, 10, -4 },
{ 128112, 10, -4 },
{ 132097, 10, -4 },
{ 144999, 10, -4 },
{ 148984, 10, -4 },
{ 148984, 10, -4 },
{ 144999, 10, -4 },
{ 154639, 10, -4 },
{ 156908, 10, -4 },
{ 148439, 10, -4 },
{ 148438, 10, -4 },
{ 156908, 10, -4 },
{ 154638, 10, -4 },
{ 60088, 10, -4 },
{ 68035, 10, -4 },
{ 7174, 10, -3 },
{ 21129, 10, -4 },
{ 14931, 10, -4 },
{ 21133, 10, -4 },
{ 180008, 10, -4 },
{ 180008, 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
},
aid1 {
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
30,
31,
40,
41,
50,
50,
51,
52,
53,
54
},
aid2 {
24,
25,
30,
40,
31,
41,
48,
50,
49,
51,
23,
24,
25,
32,
33,
32,
33,
48,
49,
51,
52,
53,
54,
55,
55
}
}
}
}
}
},
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 { 19, 10, 2 }
},
{
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 20
},
{
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 3
},
{
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 28
},
{
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 '00000371F07FBC000000000000000200000000000001020400002000
00000000000000000000001E00000800000C0CE18006020802000600A80324F64C008008002022
0000080030001809140200A0000650000480008AA0038040000000000000000000000000000000
000000000000000000'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 "3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-meth
oxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26-tetraza-27-azanidapentacyc
lo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6,8(26),9,11,13,15,17,19,21,23
-tridecaen-9-yl]propan-1-ol;lutetium(3+);diacetate;hydrate"
},
{
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 "3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-meth
oxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26-tetraza-27-azanidapentacyc
lo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6,8(26),9,11,13,15,17,19,21,23
-tridecaen-9-yl]-1-propanol;lutetium(3+);diacetate;hydrate"
},
{
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 "3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-meth
oxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26-tetraza-27-azanidapentacyc
lo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2
,4,6,8(26),9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol;lutetium(3+);diac
etate;hydrate"
},
{
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 "3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-meth
oxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26-tetraza-27-azanidapentacyc
lo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6,8(26),9,11,13,15,17,19,21,23
-tridecaen-9-yl]propan-1-ol;lutetium(3+);diacetate;hydrate"
},
{
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 "3-[4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]etho
xy]-10,23-dimethyl-24-(3-oxidanylpropyl)-13,20,25,26-tetraza-27-azanidapentacy
clo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6,8(26),9,11,13,15,17,19,21,2
3-tridecaen-9-yl]propan-1-ol;lutetium(3+);diethanoate;hydrate"
},
{
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 "3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-meth
oxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26-tetraza-27-azanidapentacyc
lo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6,8(26),9,11,13,15,17,19,21,23
-tridecaen-9-yl]propan-1-ol;lutetium(3+);diacetate;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C48H66N5O10.2C2H4O2.Lu.H2O/c1-7-35-36(8-2)40-28-4
2-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)
47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-
45)27-39(35)51-40;2*1-2(3)4;;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);;1H2/q-
1;;;+3;/p-2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WIQKYZYFTAEWBF-UHFFFAOYSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1183.45892"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C52H74LuN5O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1184.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=C(C2=CC3=NC(=CN=C4C=C(C(=CC4=NC=C5C(=C(C(=N5)C=C1[N-]
2)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C(=C3CCCO)C)CC.CC(=O)[O-].CC(=O)[O-].O.[Lu+3]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=C(C2=CC3=NC(=CN=C4C=C(C(=CC4=NC=C5C(=C(C(=N5)C=C1[N-]
2)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C(=C3CCCO)C)CC.CC(=O)[O-].CC(=O)[O-].O.[Lu+3]"
},
{
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 { 246, 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 "1183.45892"
}
},
count {
heavy-atom 73,
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 5,
tautomers -1
}
}
}