PC-Compounds ::= {
{
id {
id cid 22835636
},
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,
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
21,
22,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
25,
26,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
46,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
56,
57,
58,
59,
60,
61,
61,
62,
62,
63,
63,
64,
64,
65,
66,
67,
67,
68,
68,
69,
70,
71,
72,
73,
74,
75,
75,
76,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
89,
90,
90,
91,
103,
103,
103,
104,
104,
104,
105,
105,
105,
106,
106,
106,
107,
107,
107,
108,
108,
108,
109,
109,
109,
110,
110,
110,
111,
111,
111,
112,
112,
112,
113,
113,
114,
114,
115,
115,
115,
116,
116,
116,
117,
117,
118,
118,
119,
119,
120,
120,
121,
121,
122,
122,
123,
123,
124,
124,
125,
125,
126,
126,
127,
128,
129,
130,
131,
131,
132,
132,
133,
133,
134,
134,
135,
135,
135,
136,
136,
136,
137,
138,
139,
139,
139,
140,
140,
140,
141,
142,
143,
143,
144,
144,
145,
145,
146,
146,
147,
147,
148,
148
},
aid2 {
95,
103,
96,
104,
97,
105,
98,
106,
99,
107,
100,
108,
101,
109,
102,
110,
95,
96,
97,
98,
99,
100,
101,
102,
127,
146,
148,
128,
145,
147,
129,
143,
147,
130,
144,
148,
23,
29,
33,
35,
24,
30,
34,
36,
29,
37,
43,
30,
38,
44,
27,
31,
39,
41,
28,
32,
40,
42,
31,
49,
51,
32,
50,
52,
95,
97,
96,
98,
99,
101,
100,
102,
45,
57,
46,
58,
53,
55,
54,
56,
47,
63,
48,
64,
45,
61,
46,
62,
47,
67,
48,
68,
59,
65,
60,
66,
47,
48,
69,
75,
70,
76,
73,
79,
74,
80,
56,
57,
55,
58,
59,
60,
71,
72,
78,
77,
69,
71,
70,
72,
65,
81,
66,
82,
85,
86,
73,
81,
74,
82,
83,
84,
77,
78,
89,
90,
79,
87,
80,
88,
83,
84,
91,
92,
93,
94,
86,
85,
88,
87,
94,
93,
92,
93,
91,
94,
92,
111,
149,
150,
112,
151,
152,
113,
153,
154,
114,
155,
156,
115,
157,
158,
116,
159,
160,
117,
161,
162,
118,
163,
164,
165,
166,
167,
168,
169,
170,
119,
121,
120,
122,
171,
172,
173,
174,
175,
176,
123,
125,
124,
126,
131,
135,
132,
136,
127,
177,
128,
178,
133,
139,
134,
140,
129,
179,
130,
180,
137,
138,
141,
142,
137,
181,
138,
182,
141,
183,
142,
184,
185,
186,
187,
188,
189,
190,
144,
143,
191,
192,
193,
194,
195,
196,
145,
146,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 23,
top 29,
bottom 33,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 24,
top 30,
bottom 34,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 21,
top 29,
bottom 37,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 22,
top 30,
bottom 38,
below 44,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 27,
top 31,
bottom 39,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 28,
top 32,
bottom 40,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 25,
top 31,
bottom 49,
below 51,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 26,
top 32,
bottom 50,
below 52,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 21,
top 23,
bottom 95,
below 97,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 22,
top 24,
bottom 96,
below 98,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 25,
top 27,
bottom 99,
below 101,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 26,
top 28,
bottom 100,
below 102,
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
},
conformers {
{
x {
{ 475, 10, -2 },
{ 95, 10, -1 },
{ 74643, 10, -4 },
{ 1425, 10, -2 },
{ 855, 10, -2 },
{ 5, 10, -1 },
{ 1235, 10, -2 },
{ 25, 10, -1 },
{ 61071, 10, -4 },
{ 95, 10, -1 },
{ 88214, 10, -4 },
{ 174167, 10, -4 },
{ 1045, 10, -2 },
{ 15, 10, -1 },
{ 1425, 10, -2 },
{ 35, 10, -1 },
{ 171, 10, -1 },
{ 183667, 10, -4 },
{ 169643, 10, -4 },
{ 475, 10, -2 },
{ 57, 10, -1 },
{ 31667, 10, -4 },
{ 82333, 10, -4 },
{ 95, 10, -1 },
{ 135, 10, -1 },
{ 7308, 10, -4 },
{ 145, 10, -1 },
{ 19, 10, -1 },
{ 69667, 10, -4 },
{ 158333, 10, -4 },
{ 1425, 10, -2 },
{ 6333, 10, -4 },
{ 82333, 10, -4 },
{ 15833, 10, -4 },
{ 51154, 10, -4 },
{ 475, 10, -2 },
{ 95, 10, -1 },
{ 79167, 10, -4 },
{ 133, 10, -1 },
{ 10556, 10, -4 },
{ 115357, 10, -4 },
{ 95, 10, -1 },
{ 69667, 10, -4 },
{ 110833, 10, -4 },
{ 107667, 10, -4 },
{ 10556, 10, -4 },
{ 115, 10, -1 },
{ 95, 10, -1 },
{ 145667, 10, -4 },
{ 44333, 10, -4 },
{ 155, 10, -1 },
{ 31667, 10, -4 },
{ 73889, 10, -4 },
{ 52778, 10, -4 },
{ 52778, 10, -4 },
{ 73889, 10, -4 },
{ 80385, 10, -4 },
{ 31667, 10, -4 },
{ 65769, 10, -4 },
{ 137222, 10, -4 },
{ 120333, 10, -4 },
{ 21923, 10, -4 },
{ 105, 10, -1 },
{ 116111, 10, -4 },
{ 95, 10, -1 },
{ 158333, 10, -4 },
{ 95, 10, -1 },
{ 95, 10, -1 },
{ 133, 10, -1 },
{ 31667, 10, -4 },
{ 124231, 10, -4 },
{ 31667, 10, -4 },
{ 156071, 10, -4 },
{ 95, 10, -1 },
{ 145667, 10, -4 },
{ 55, 10, -1 },
{ 137222, 10, -4 },
{ 36538, 10, -4 },
{ 158333, 10, -4 },
{ 45, 10, -1 },
{ 101786, 10, -4 },
{ 116111, 10, -4 },
{ 138846, 10, -4 },
{ 44333, 10, -4 },
{ 57, 10, -1 },
{ 158333, 10, -4 },
{ 153462, 10, -4 },
{ 65, 10, -1 },
{ 128929, 10, -4 },
{ 107667, 10, -4 },
{ 120333, 10, -4 },
{ 125, 10, -1 },
{ 33929, 10, -4 },
{ 109615, 10, -4 },
{ 75, 10, -1 },
{ 1425, 10, -2 },
{ 85, 10, -1 },
{ 158333, 10, -4 },
{ 116111, 10, -4 },
{ 6333, 10, -4 },
{ 137222, 10, -4 },
{ 19, 10, -1 },
{ 52778, 10, -4 },
{ 475, 10, -2 },
{ 73889, 10, -4 },
{ 179444, 10, -4 },
{ 116111, 10, -4 },
{ 6786, 10, -4 },
{ 137222, 10, -4 },
{ 20357, 10, -4 },
{ 475, 10, -2 },
{ 31667, 10, -4 },
{ 665, 10, -2 },
{ 179444, 10, -4 },
{ 174167, 10, -4 },
{ 10556, 10, -4 },
{ 158333, 10, -4 },
{ 31667, 10, -4 },
{ 73889, 10, -4 },
{ 168077, 10, -4 },
{ 95, 10, -1 },
{ 182692, 10, -4 },
{ 1805, 10, -2 },
{ 95, 10, -2 },
{ 1615, 10, -2 },
{ 285, 10, -2 },
{ 1425, 10, -2 },
{ 183667, 10, -4 },
{ 158333, 10, -4 },
{ 52778, 10, -4 },
{ 110833, 10, -4 },
{ 171, 10, -1 },
{ 179444, 10, -4 },
{ 31667, 10, -4 },
{ 79167, 10, -4 },
{ 158333, 10, -4 },
{ 133, 10, -1 },
{ 171, 10, -1 },
{ 179444, 10, -4 },
{ 10556, 10, -4 },
{ 183214, 10, -4 },
{ 15833, 10, -4 },
{ 165, 10, -1 },
{ 95, 10, -1 },
{ 185, 10, -1 },
{ 19, 10, -1 },
{ 175, 10, -1 },
{ 57, 10, -1 },
{ 67607, 10, -4 },
{ 34806, 10, -4 },
{ 46009, 10, -4 },
{ 58806, 10, -4 },
{ 86754, 10, -4 },
{ 56264, 10, -4 },
{ 197173, 10, -4 },
{ 185282, 10, -4 },
{ 101099, 10, -4 },
{ 123631, 10, -4 },
{ -9754, 10, -4 },
{ 2459, 10, -3 },
{ 120461, 10, -4 },
{ 139685, 10, -4 },
{ 4432, 10, -4 },
{ 7856, 10, -4 },
{ 30121, 10, -4 },
{ 42914, 10, -4 },
{ 64879, 10, -4 },
{ 17574, 10, -4 },
{ 2051, 10, -3 },
{ 45759, 10, -4 },
{ 168312, 10, -4 },
{ 19116, 10, -3 },
{ 180021, 10, -4 },
{ -7107, 10, -4 },
{ 13885, 10, -4 },
{ 28218, 10, -4 },
{ 85697, 10, -4 },
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16,118]eicosahecta-a(99),1(1a),2a(3a),4a(90),5a(60),6a(49),7(20a),7a(8a),8,9a(
36),10(19a),10a(81),11a(78),12a(13a),14a(16),16a(18a),17(17a),18,20,22,24,26,2
8,30,32,34,37,39,41,43,45(91),46,48(92),50,52,54,56,58,61,69,71,79,88-tritetra
contaene-14,65,85,95-tetracarboxylic acid tetraethyl 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/C128H60N4O16/c1-9-141-109(133)125-113(137)145-25-
39-17-43-35(13-31(39)5)21-131-29-129(43)23-37-15-33(7)42(20-45(37)131)28-148-1
16(140)128(112(136)144-12-4)120-98-71-55-49-47-52-53-54-51-48-50-56-58-60-64-8
2-74(58)94-66(50)70(54)96-68(52)78-62(47)80(71)102(120)90-92-106(82)124(104(78
)90)118(94,96)126(124,110(134)142-10-2)114(138)146-26-40-18-44-36(14-32(40)6)2
2-132-30-130(44)24-38-16-34(8)41(19-46(38)132)27-147-115(139)127(111(135)143-1
1-3)119-97-72(56)79-61(48)77-67(51)95-69(53)65(49)93-73-57(55)59-63-81(73)105-
91(89(101(79)119)103(77)123(105,125)117(93,95)125)107-83(63)87-85(75(59)98)100
-88(84(64)108(92)122(100,120)128)86(76(60)97)99(87)121(107,119)127/h13-20H,9-1
2,21-30H2,1-8H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WIWBAMKDWLKITK-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 { 201, 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 "1909.40378667"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C128H60N4O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1909.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C12C(=O)OCC3=CC4=C(CN5CN4CC6=C5C=C(COC(=O)C7(C89C7
4C5=C7C%10=C%11C%12=C5C5=C8C8=C%13C9=C9C%14=C%15C%16=C(C7=C4%14)C4=C%10C7=C%10
C%14=C4C%16=C4C%16=C%17C%18=C%19C(=C%14%16)C%14=C%10C11C7=C%11C7=C%12C%10=C%11
C%12=C7C12C1=C%12C2=C(C%19=C%141)C1=C7C22C%11%11C2(C(=O)OCC2=CC%12=C(CN%14CN%1
2CC%12=C%14C=C(COC(=O)C%14(C44C%15%14C9=C9C%13=C(C7=C8C%11=C%105)C(=C%181)C9=C
4%17)C(=O)OCC)C(=C%12)C)C=C2C)C(=O)OCC)C(=O)OCC)C(=C6)C)C=C3C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C12C(=O)OCC3=CC4=C(CN5CN4CC6=C5C=C(COC(=O)C7(C89C7
4C5=C7C%10=C%11C%12=C5C5=C8C8=C%13C9=C9C%14=C%15C%16=C(C7=C4%14)C4=C%10C7=C%10
C%14=C4C%16=C4C%16=C%17C%18=C%19C(=C%14%16)C%14=C%10C11C7=C%11C7=C%12C%10=C%11
C%12=C7C12C1=C%12C2=C(C%19=C%141)C1=C7C22C%11%11C2(C(=O)OCC2=CC%12=C(CN%14CN%1
2CC%12=C%14C=C(COC(=O)C%14(C44C%15%14C9=C9C%13=C(C7=C8C%11=C%105)C(=C%181)C9=C
4%17)C(=O)OCC)C(=C%12)C)C=C2C)C(=O)OCC)C(=O)OCC)C(=C6)C)C=C3C"
},
{
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 { 223, 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 "1908.40043184"
}
},
count {
heavy-atom 148,
atom-chiral 12,
atom-chiral-def 0,
atom-chiral-undef 12,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}