PC-Compounds ::= {
{
id {
id cid 10898366
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
17,
17,
17,
17,
18,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
44,
45,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
66,
66,
67,
67,
68,
69,
69,
70,
70,
71,
71,
72
},
aid2 {
27,
49,
28,
50,
29,
51,
30,
52,
53,
57,
54,
58,
56,
59,
55,
60,
61,
63,
62,
64,
65,
67,
66,
68,
39,
41,
47,
40,
42,
48,
19,
20,
73,
74,
21,
23,
75,
76,
22,
24,
77,
78,
25,
26,
79,
80,
27,
31,
28,
32,
29,
33,
30,
34,
27,
35,
28,
36,
29,
37,
30,
38,
43,
81,
44,
82,
45,
83,
46,
84,
43,
85,
44,
86,
45,
87,
46,
88,
53,
89,
90,
54,
91,
92,
55,
93,
94,
56,
95,
96,
97,
98,
99,
100,
61,
101,
102,
62,
103,
104,
57,
105,
106,
58,
107,
108,
59,
109,
110,
60,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
65,
133,
134,
66,
135,
136,
137,
138,
139,
140,
68,
69,
70,
71,
141,
72,
142,
72,
143,
144
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
double,
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,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 269037, 10, -4 },
{ 41194, 10, -3 },
{ 22433, 10, -3 },
{ 61493, 10, -4 },
{ 270447, 10, -4 },
{ 462472, 10, -4 },
{ 195227, 10, -4 },
{ 91729, 10, -4 },
{ 229284, 10, -4 },
{ 166789, 10, -4 },
{ 19978, 10, -3 },
{ 176482, 10, -4 },
{ 255628, 10, -4 },
{ 173776, 10, -4 },
{ 31768, 10, -3 },
{ 251845, 10, -4 },
{ 234134, 10, -4 },
{ 112025, 10, -4 },
{ 288529, 10, -4 },
{ 349819, 10, -4 },
{ 243433, 10, -4 },
{ 36106, 10, -4 },
{ 259082, 10, -4 },
{ 403108, 10, -4 },
{ 141796, 10, -4 },
{ 87405, 10, -4 },
{ 264883, 10, -4 },
{ 38217, 10, -3 },
{ 234149, 10, -4 },
{ 70062, 10, -4 },
{ 27849, 10, -3 },
{ 336163, 10, -4 },
{ 217801, 10, -4 },
{ 2, 10, 0 },
{ 26943, 10, -3 },
{ 390175, 10, -4 },
{ 16669, 10, -3 },
{ 71995, 10, -4 },
{ 262177, 10, -4 },
{ 45115, 10, -3 },
{ 148038, 10, -4 },
{ 179577, 10, -4 },
{ 274011, 10, -4 },
{ 356477, 10, -4 },
{ 192123, 10, -4 },
{ 38065, 10, -4 },
{ 247768, 10, -4 },
{ 169622, 10, -4 },
{ 271395, 10, -4 },
{ 43656, 10, -3 },
{ 21433, 10, -3 },
{ 62438, 10, -4 },
{ 267177, 10, -4 },
{ 461527, 10, -4 },
{ 117546, 10, -4 },
{ 186814, 10, -4 },
{ 271871, 10, -4 },
{ 453903, 10, -4 },
{ 20451, 10, -3 },
{ 72816, 10, -4 },
{ 238879, 10, -4 },
{ 167264, 10, -4 },
{ 21933, 10, -3 },
{ 168212, 10, -4 },
{ 209375, 10, -4 },
{ 171482, 10, -4 },
{ 190892, 10, -4 },
{ 183031, 10, -4 },
{ 189568, 10, -4 },
{ 173302, 10, -4 },
{ 179928, 10, -4 },
{ 171741, 10, -4 },
{ 319248, 10, -4 },
{ 319613, 10, -4 },
{ 252532, 10, -4 },
{ 248013, 10, -4 },
{ 230831, 10, -4 },
{ 238727, 10, -4 },
{ 106391, 10, -4 },
{ 115358, 10, -4 },
{ 274127, 10, -4 },
{ 330003, 10, -4 },
{ 216399, 10, -4 },
{ 13804, 10, -4 },
{ 273518, 10, -4 },
{ 393941, 10, -4 },
{ 167723, 10, -4 },
{ 75353, 10, -4 },
{ 268364, 10, -4 },
{ 257126, 10, -4 },
{ 448863, 10, -4 },
{ 456972, 10, -4 },
{ 152955, 10, -4 },
{ 145019, 10, -4 },
{ 173455, 10, -4 },
{ 184262, 10, -4 },
{ 279832, 10, -4 },
{ 35405, 10, -3 },
{ 195958, 10, -4 },
{ 35188, 10, -4 },
{ 253366, 10, -4 },
{ 244416, 10, -4 },
{ 163574, 10, -4 },
{ 175481, 10, -4 },
{ 276144, 10, -4 },
{ 265258, 10, -4 },
{ 442703, 10, -4 },
{ 431851, 10, -4 },
{ 210575, 10, -4 },
{ 214919, 10, -4 },
{ 57899, 10, -4 },
{ 68542, 10, -4 },
{ 273327, 10, -4 },
{ 261537, 10, -4 },
{ 466067, 10, -4 },
{ 455423, 10, -4 },
{ 117937, 10, -4 },
{ 120571, 10, -4 },
{ 180988, 10, -4 },
{ 190647, 10, -4 },
{ 277288, 10, -4 },
{ 265678, 10, -4 },
{ 460025, 10, -4 },
{ 448225, 10, -4 },
{ 19989, 10, -3 },
{ 206257, 10, -4 },
{ 69699, 10, -4 },
{ 7834, 10, -3 },
{ 243872, 10, -4 },
{ 236575, 10, -4 },
{ 161585, 10, -4 },
{ 173401, 10, -4 },
{ 222598, 10, -4 },
{ 21933, 10, -3 },
{ 163863, 10, -4 },
{ 174237, 10, -4 },
{ 211588, 10, -4 },
{ 210548, 10, -4 },
{ 168048, 10, -4 },
{ 177122, 10, -4 },
{ 194486, 10, -4 },
{ 168473, 10, -4 },
{ 17907, 10, -3 },
{ 165976, 10, -4 }
},
y {
{ -15846, 10, -4 },
{ 249, 10, -4 },
{ -51004, 10, -4 },
{ 22172, 10, -4 },
{ 13759, 10, -4 },
{ -80202, 10, -4 },
{ -45395, 10, -4 },
{ 112236, 10, -4 },
{ 53008, 10, -4 },
{ 3861, 10, -4 },
{ 50191, 10, -4 },
{ 31869, 10, -4 },
{ 39427, 10, -4 },
{ -24942, 10, -4 },
{ 12118, 10, -4 },
{ -39989, 10, -4 },
{ -90813, 10, -4 },
{ -5828, 10, -3 },
{ -2491, 10, -4 },
{ 17623, 10, -4 },
{ -45395, 10, -4 },
{ -1003, 10, -3 },
{ -33088, 10, -4 },
{ 40292, 10, -4 },
{ -7158, 10, -3 },
{ -36901, 10, -4 },
{ -24942, 10, -4 },
{ 1355, 10, -3 },
{ -49112, 10, -4 },
{ -9289, 10, -4 },
{ -5967, 10, -4 },
{ 48721, 10, -4 },
{ -39688, 10, -4 },
{ -39932, 10, -4 },
{ -3068, 10, -3 },
{ 71697, 10, -4 },
{ -79935, 10, -4 },
{ -67167, 10, -4 },
{ 31869, 10, -4 },
{ -143706, 10, -4 },
{ 143706, 10, -4 },
{ -33088, 10, -4 },
{ -18502, 10, -4 },
{ 7594, 10, -3 },
{ -60253, 10, -4 },
{ -68693, 10, -4 },
{ 45608, 10, -4 },
{ -15846, 10, -4 },
{ -6128, 10, -4 },
{ -2113, 10, -3 },
{ -51004, 10, -4 },
{ 54764, 10, -4 },
{ 23209, 10, -4 },
{ -112795, 10, -4 },
{ 132153, 10, -4 },
{ -39989, 10, -4 },
{ 3861, 10, -4 },
{ -48741, 10, -4 },
{ -49112, 10, -4 },
{ 85676, 10, -4 },
{ 50191, 10, -4 },
{ -6128, 10, -4 },
{ 53959, 10, -4 },
{ 13759, 10, -4 },
{ 53008, 10, -4 },
{ 23209, 10, -4 },
{ 45608, 10, -4 },
{ 39427, 10, -4 },
{ 5594, 10, -3 },
{ 43149, 10, -4 },
{ 59886, 10, -4 },
{ 53447, 10, -4 },
{ 18116, 10, -4 },
{ 6227, 10, -4 },
{ -46151, 10, -4 },
{ -35115, 10, -4 },
{ -9606, 10, -3 },
{ -94977, 10, -4 },
{ -60867, 10, -4 },
{ -53052, 10, -4 },
{ -1562, 10, -4 },
{ 49424, 10, -4 },
{ -33649, 10, -4 },
{ -40139, 10, -4 },
{ -35343, 10, -4 },
{ 76623, 10, -4 },
{ -86048, 10, -4 },
{ -72379, 10, -4 },
{ 32263, 10, -4 },
{ 28273, 10, -4 },
{ -149469, 10, -4 },
{ -145836, 10, -4 },
{ 147481, 10, -4 },
{ 149122, 10, -4 },
{ -34068, 10, -4 },
{ -29028, 10, -4 },
{ -20636, 10, -4 },
{ 81645, 10, -4 },
{ -65124, 10, -4 },
{ -74185, 10, -4 },
{ 48273, 10, -4 },
{ 40393, 10, -4 },
{ -1448, 10, -3 },
{ -13818, 10, -4 },
{ -10113, 10, -4 },
{ -5245, 10, -4 },
{ -20292, 10, -4 },
{ -25163, 10, -4 },
{ -55938, 10, -4 },
{ -44832, 10, -4 },
{ 58987, 10, -4 },
{ 53676, 10, -4 },
{ 22424, 10, -4 },
{ 20633, 10, -4 },
{ -117017, 10, -4 },
{ -111706, 10, -4 },
{ 13834, 10, -3 },
{ 126741, 10, -4 },
{ -42109, 10, -4 },
{ -35115, 10, -4 },
{ 846, 10, -4 },
{ 3566, 10, -4 },
{ -49725, 10, -4 },
{ -51232, 10, -4 },
{ -53246, 10, -4 },
{ -43163, 10, -4 },
{ 91035, 10, -4 },
{ 8286, 10, -3 },
{ 53867, 10, -4 },
{ 44435, 10, -4 },
{ -3642, 10, -4 },
{ -5245, 10, -4 },
{ 59227, 10, -4 },
{ 47759, 10, -4 },
{ 18178, 10, -4 },
{ 12297, 10, -4 },
{ 588, 10, -2 },
{ 4692, 10, -3 },
{ 28371, 10, -4 },
{ 20633, 10, -4 },
{ 59716, 10, -4 },
{ 3926, 10, -3 },
{ 66026, 10, -4 },
{ 55729, 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
},
aid1 {
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
31,
32,
33,
34,
35,
36,
37,
38,
67,
67,
68,
69,
70,
71
},
aid2 {
27,
31,
28,
32,
29,
33,
30,
34,
27,
35,
28,
36,
29,
37,
30,
38,
43,
44,
45,
46,
43,
44,
45,
46,
68,
69,
70,
71,
72,
72
}
}
}
}
}
},
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 { 123, 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 14
},
{
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 0
},
{
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 '00000371F07F3C000000000000000000000000000000000000003060
C1830000000000015400001E00000000000C04E198063006830004008002204200000208002020
000888000E88880F262284311A833822A4C0119AA80780E0EC0E00000200000840000000040000
108000000000000000'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 "9,12,18,21,28,31,37,40,59,62,66,69-dodecaoxa-15,34-diazano
nacyclo[32.23.7.715,48.17,42.03,8.022,27.041,46.054,58.052,65]doheptaconta-1(5
8),3(8),4,6,22,24,26,41,43,45,48,50,52(65),54,56-pentadecaene"
},
{
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 "9,12,18,21,28,31,37,40,59,62,66,69-dodecaoxa-15,34-diazano
nacyclo[32.23.7.715,48.17,42.03,8.022,27.041,46.054,58.052,65]doheptaconta-1(5
8),3(8),4,6,22,24,26,41,43,45,48,50,52(65),54,56-pentadecaene"
},
{
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 "9,12,18,21,28,31,37,40,59,62,66,69-dodecaoxa-15,34-diazano
nacyclo[32.23.7.715,48.17,42.03,8.022,27
.041,46.054,58.052,65]doheptaconta-1(58
),3(8),4,6,22,24,26,41,43,45,48,50,52(65),54,56-pentadecaene"
},
{
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 "9,12,18,21,28,31,37,40,59,62,66,69-dodecaoxa-15,34-diazano
nacyclo[32.23.7.715,48.17,42.03,8.022,27.041,46.054,58.052,65]doheptaconta-1(5
8),3(8),4,6,22,24,26,41,43,45,48,50,52(65),54,56-pentadecaene"
},
{
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 "9,12,18,21,28,31,37,40,59,62,66,69-dodecaoxa-15,34-diazano
nacyclo[32.23.7.715,48.17,42.03,8.022,27.041,46.054,58.052,65]doheptaconta-1(5
8),3(8),4,6,22,24,26,41,43,45,48,50,52(65),54,56-pentadecaene"
},
{
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 "9,12,18,21,28,31,37,40,59,62,66,69-dodecaoxa-15,34-diazano
nacyclo[32.23.7.715,48.17,42.03,8.022,27.041,46.054,58.052,65]doheptaconta-1(5
8),3(8),4,6,22,24,26,41,43,45,48,50,52(65),54,56-pentadecaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C58H72N2O12/c1-2-16-54-53(15-1)67-35-29-61-23-17-
59-19-25-63-31-37-69-55-45-7-3-8-46(55)42-50-12-6-14-52-44-48-10-4-9-47(56(48)
70-38-32-64-26-20-59)43-51-13-5-11-49(41-45)57(51)71-39-33-65-27-21-60(18-24-6
2-30-36-68-54)22-28-66-34-40-72-58(50)52/h1-16H,17-44H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CSXTYDYSBSJVMN-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 77, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "988.50852574"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C58H72N2O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "989.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1COCCOC2=CC=CC=C2OCCOCCN3CCOCCOC4=C5CC6=C7C(=CC=C6)CC8=C(
C(=CC=C8)CC9=CC=CC(=C9OCCOCCN1CCOCCO7)CC4=CC=C5)OCCOCC3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1COCCOC2=CC=CC=C2OCCOCCN3CCOCCOC4=C5CC6=C7C(=CC=C6)CC8=C(
C(=CC=C8)CC9=CC=CC(=C9OCCOCCN1CCOCCO7)CC4=CC=C5)OCCOCC3"
},
{
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 { 117, 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 "988.50852574"
}
},
count {
heavy-atom 72,
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 1,
tautomers -1
}
}
}