PC-Compounds ::= {
{
id {
id cid 44606374
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
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22,
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25,
26,
27,
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31,
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33,
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35,
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41,
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55,
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60,
61,
62,
63,
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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,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225,
226,
227,
228,
229,
230,
231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
243,
244,
245,
246,
247,
248,
249,
250,
251,
252,
253,
254,
255,
256,
257,
258,
259,
260,
261,
262,
263,
264,
265,
266,
267,
268,
269,
270,
271,
272,
273,
274,
275,
276,
277,
278,
279,
280,
281,
282,
283,
284,
285,
286,
287,
288,
289,
290,
291,
292,
293,
294,
295,
296,
297,
298,
299,
300,
301,
302,
303,
304,
305,
306
},
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,
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c,
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c,
c,
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c,
c,
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c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
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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,
6,
7,
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,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
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25,
25,
26,
26,
27,
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28,
28,
29,
29,
30,
31,
31,
32,
33,
34,
35,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
43,
44,
45,
46,
46,
47,
48,
48,
49,
50,
55,
55,
56,
56,
57,
58,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
72,
73,
74,
75,
75,
76,
77,
78,
79,
81,
81,
81,
82,
82,
82,
83,
83,
83,
84,
84,
84,
85,
85,
86,
86,
87,
87,
88,
88,
89,
89,
90,
90,
91,
92,
93,
93,
94,
94,
95,
95,
96,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
107,
107,
108,
108,
108,
109,
109,
109,
110,
110,
110,
111,
111,
112,
112,
113,
113,
113,
114,
114,
114,
115,
115,
115,
116,
116,
116,
117,
117,
118,
118,
119,
119,
120,
120,
121,
121,
121,
122,
122,
122,
123,
123,
123,
124,
124,
124,
125,
125,
126,
126,
127,
127,
128,
128,
131,
131,
131,
132,
132,
132,
133,
133,
133,
134,
134,
134,
135,
135,
135,
136,
136,
136,
137,
137,
137,
138,
138,
138,
139,
139,
139,
140,
140,
140,
141,
141,
141,
142,
142,
142,
143,
143,
143,
144,
144,
144,
145,
145,
145,
146,
146,
146,
147,
147,
147,
148,
148,
148,
149,
149,
149,
150,
150,
150,
151,
151,
151,
152,
152,
152,
153,
153,
153,
154,
154,
154,
155,
155,
155,
156,
156,
156,
157,
157,
157,
158,
158,
158,
159,
159,
159,
160,
160,
160,
161,
161,
161,
162,
162,
162,
163,
163,
163,
164,
164,
164,
165,
165,
165,
166,
166,
166,
167,
167,
167,
168,
168,
168,
169,
169,
169,
170,
170,
170
},
aid2 {
51,
81,
52,
82,
53,
83,
54,
84,
51,
52,
53,
54,
99,
107,
100,
108,
101,
109,
102,
110,
129,
143,
144,
130,
145,
146,
17,
19,
21,
25,
18,
20,
22,
26,
19,
23,
27,
20,
24,
28,
51,
53,
52,
54,
29,
31,
30,
32,
33,
38,
34,
39,
35,
40,
36,
41,
42,
44,
43,
45,
30,
33,
34,
32,
35,
36,
37,
37,
46,
47,
48,
42,
49,
43,
50,
44,
55,
45,
56,
61,
62,
59,
60,
47,
57,
58,
49,
50,
63,
64,
57,
65,
58,
66,
67,
67,
65,
68,
66,
69,
68,
70,
69,
71,
64,
70,
71,
73,
74,
72,
77,
78,
75,
76,
73,
74,
79,
80,
76,
77,
78,
79,
80,
80,
85,
171,
172,
86,
173,
174,
87,
175,
176,
88,
177,
178,
89,
91,
90,
92,
93,
94,
95,
96,
92,
97,
91,
98,
179,
180,
101,
181,
99,
182,
102,
183,
100,
184,
105,
106,
103,
104,
103,
104,
185,
186,
111,
112,
113,
187,
188,
114,
189,
190,
115,
191,
192,
116,
193,
194,
117,
118,
119,
120,
121,
195,
196,
122,
197,
198,
123,
199,
200,
124,
201,
202,
125,
203,
126,
204,
127,
205,
128,
206,
131,
207,
208,
132,
209,
210,
133,
211,
212,
134,
213,
214,
129,
215,
129,
216,
130,
217,
130,
218,
135,
219,
220,
136,
221,
222,
137,
223,
224,
138,
225,
226,
139,
227,
228,
140,
229,
230,
141,
231,
232,
142,
233,
234,
147,
235,
236,
148,
237,
238,
149,
239,
240,
150,
241,
242,
243,
244,
245,
246,
247,
248,
249,
250,
251,
252,
253,
254,
151,
255,
256,
152,
257,
258,
153,
259,
260,
154,
261,
262,
155,
263,
264,
156,
265,
266,
157,
267,
268,
158,
269,
270,
159,
271,
272,
160,
273,
274,
161,
275,
276,
162,
277,
278,
163,
279,
280,
164,
281,
282,
165,
283,
284,
166,
285,
286,
167,
287,
288,
168,
289,
290,
169,
291,
292,
170,
293,
294,
295,
296,
297,
298,
299,
300,
301,
302,
303,
304,
305,
306
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
triple,
triple,
single,
single,
double,
double,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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,
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,
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 15,
above 17,
top 19,
bottom 21,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 18,
top 20,
bottom 22,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 19,
bottom 23,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 20,
bottom 24,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 15,
top 17,
bottom 51,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 16,
top 18,
bottom 52,
below 54,
parity any,
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,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225,
226,
227,
228,
229,
230,
231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
243,
244,
245,
246,
247,
248,
249,
250,
251,
252,
253,
254,
255,
256,
257,
258,
259,
260,
261,
262,
263,
264,
265,
266,
267,
268,
269,
270,
271,
272,
273,
274,
275,
276,
277,
278,
279,
280,
281,
282,
283,
284,
285,
286,
287,
288,
289,
290,
291,
292,
293,
294,
295,
296,
297,
298,
299,
300,
301,
302,
303,
304,
305,
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128
},
aid2 {
25,
26,
27,
28,
51,
52,
29,
31,
30,
32,
33,
38,
34,
39,
35,
40,
36,
41,
42,
44,
43,
45,
30,
33,
34,
32,
35,
36,
37,
37,
46,
47,
48,
42,
49,
43,
50,
44,
55,
45,
56,
61,
62,
59,
60,
47,
57,
58,
49,
50,
63,
64,
57,
65,
58,
66,
67,
67,
65,
68,
66,
69,
68,
70,
69,
71,
64,
70,
71,
73,
74,
72,
77,
78,
75,
76,
73,
74,
79,
80,
76,
77,
78,
79,
80,
80,
89,
91,
90,
92,
93,
94,
95,
96,
92,
91,
101,
99,
102,
100,
103,
104,
103,
104,
117,
118,
119,
120,
125,
126,
127,
128,
129,
129,
130,
130
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 837, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 62
},
{
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 "2021.05.07"
},
value binary '00000371F07F3C000000000000000000000018300001020408103060
C1830408000000015400001E00000000000E0CA1980632CE83000400C81224D248088208002122
000888010E6C880C2736CCB19B863828E5E01548E807D8E8FC8FC8000308001000009000061000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "bis[(3,5-didodecoxyphenyl)methyl]
69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriac
ontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,
18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,6
2.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73
.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),2
5,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61
),57,68,71,73-hentriacontaene-5,64-dicarboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3
,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47
.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.
031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.0
55,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,1
6,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46
),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylic acid
bis[(3,5-didodecoxyphenyl)methyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "bis[(3,5-didodecoxyphenyl)methyl]
69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriac
ontacyclo[66.2.2.29,11.05,30.06,30.06,44
.07,27.08,45.010,47.012,49.0
13,51.014,18.016,25.017,22.01
9,52.020,54.021,57.023,58.024,28
SUP>.029,59.031,60.032,43.033,62.0
34,42.035,39.036,63.036,64.03
7,53.038,50.040,48.041,46.055,63
SUP>.056,61.015,73.026,74]tetraheptaconta-1(7
0),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(6
2),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontae
ne-5,64-dicarboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "bis[(3,5-didodecoxyphenyl)methyl]
69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriac
ontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,
18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,6
2.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73
.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),2
5,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61
),57,68,71,73-hentriacontaene-5,64-dicarboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "bis[(3,5-didodecoxyphenyl)methyl]
69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-bis(oxidanylidene)-3,66-di
oxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,4
9.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60
.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.
056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,2
0,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,4
9,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-diketo-
3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,4
7.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59
.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.
055,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,
16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(4
6),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylic acid
bis(3,5-dilauryloxybenzyl) ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C156H136N2O12/c1-9-13-17-21-25-29-33-37-41-45-61-
163-87-65-79(66-88(71-87)164-62-46-42-38-34-30-26-22-18-14-10-2)73-167-147(159
)155-149(161)169-75-83-69-82(56-50-78-53-59-86(60-54-78)158(7)8)84(70-81(83)55
-49-77-51-57-85(58-52-77)157(5)6)76-170-150(162)156(148(160)168-74-80-67-89(16
5-63-47-43-39-35-31-27-23-19-15-11-3)72-90(68-80)166-64-48-44-40-36-32-28-24-2
0-16-12-4)152-140-124-113-102-95-94-98-91-92-97-93-96(91)107-116-105(98)112-10
1(94)103-104(102)115-111-114(103)125-123(112)139-127(116)129-118(107)109-100(9
3)110-119-108(97)117(106(113)99(92)95)128(140)130(119)142-132-121(110)120(109)
131-135-136(132)146(154(142,152)156)138-134(144(152)126(115)124)122(111)133-13
7(138)145(135)153(155,141(129)131)151(139,155)143(125)133/h51-54,57-60,65-72H,
9-48,61-64,73-76H2,1-8H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VPFGZSNRBHFMKT-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 429, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2230.01268261"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C156H136N2O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2230.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCOC1=CC(=CC(=C1)COC(=O)C23C(=O)OCC4=CC(=C(COC(=
O)C5(C67C58C9=C1C5=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C
%18=C%18C%16=C%16C%15=C%15C22C33C%16=C%16C%18=C%22C(=C%18C%16=C3C3=C%16C2=C2C%
15=C%14C%12=C%12C%10=C%10C1=C8C(=C%16C%10=C%122)C3=C%186)C7=C%21C9=C%20C5=C%11
C%19=C%17%13)C(=O)OCC1=CC(=CC(=C1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)C=C4C#CC1=CC=C(C
=C1)N(C)C)C#CC1=CC=C(C=C1)N(C)C)OCCCCCCCCCCCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCOC1=CC(=CC(=C1)COC(=O)C23C(=O)OCC4=CC(=C(COC(=
O)C5(C67C58C9=C1C5=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C
%18=C%18C%16=C%16C%15=C%15C22C33C%16=C%16C%18=C%22C(=C%18C%16=C3C3=C%16C2=C2C%
15=C%14C%12=C%12C%10=C%10C1=C8C(=C%16C%10=C%122)C3=C%186)C7=C%21C9=C%20C5=C%11
C%19=C%17%13)C(=O)OCC1=CC(=CC(=C1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)C=C4C#CC1=CC=C(C
=C1)N(C)C)C#CC1=CC=C(C=C1)N(C)C)OCCCCCCCCCCCC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 149, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2229.00932778"
}
},
count {
heavy-atom 170,
atom-chiral 6,
atom-chiral-def 0,
atom-chiral-undef 6,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}