PC-Compounds ::= {
{
id {
id cid 6440821
},
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
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
18,
21,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
64,
64,
64,
65,
66,
66,
66,
67,
67,
68,
68,
68,
69,
69,
70,
70,
71,
71,
71,
72,
72,
73,
73,
74,
74,
75,
75,
75,
76,
76,
77,
77,
78,
78
},
aid2 {
15,
18,
19,
20,
17,
21,
22,
23,
24,
25,
26,
28,
29,
31,
27,
37,
32,
35,
30,
52,
40,
44,
42,
49,
48,
58,
34,
134,
50,
64,
57,
62,
63,
67,
150,
70,
152,
157,
26,
39,
53,
27,
41,
54,
33,
79,
33,
80,
31,
36,
81,
32,
34,
82,
34,
35,
55,
38,
83,
36,
84,
85,
86,
87,
47,
88,
89,
90,
40,
46,
91,
43,
59,
92,
43,
93,
94,
45,
95,
45,
96,
97,
44,
46,
98,
99,
100,
51,
101,
102,
103,
104,
105,
50,
106,
107,
49,
51,
108,
56,
109,
52,
110,
111,
112,
60,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
57,
123,
124,
58,
125,
61,
126,
127,
128,
129,
65,
130,
131,
63,
132,
133,
63,
66,
68,
135,
65,
67,
136,
69,
70,
137,
138,
71,
72,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
73,
149,
74,
151,
75,
76,
77,
153,
154,
155,
156,
78,
158,
159,
160
},
order {
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 3,
top 39,
bottom 26,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 27,
bottom 41,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 24,
bottom 33,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 6,
top 33,
bottom 25,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 36,
bottom 31,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 5,
top 34,
bottom 32,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 8,
top 35,
bottom 34,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 5,
top 28,
bottom 38,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 7,
top 29,
bottom 36,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 12,
top 30,
bottom 29,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 7,
top 47,
bottom 30,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 6,
top 40,
bottom 46,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 31,
top 59,
bottom 43,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 9,
top 45,
bottom 37,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 10,
top 46,
bottom 44,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 9,
top 42,
bottom 51,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 11,
top 51,
bottom 49,
below 108,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 10,
top 48,
bottom 56,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 13,
top 52,
bottom 47,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 8,
top 60,
bottom 50,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 14,
top 56,
bottom 58,
below 125,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 11,
top 57,
bottom 61,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 14,
top 63,
bottom 66,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 15,
top 61,
bottom 62,
below 135,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 13,
top 65,
bottom 67,
below 136,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 16,
top 71,
bottom 64,
below 72,
parity counterclockwise,
type tetrahedral
},
planar {
left 72,
ltop 67,
lbottom 149,
right 73,
rtop 151,
rbottom 74,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 203439, 10, -4 },
{ 222302, 10, -4 },
{ 82788, 10, -4 },
{ 76575, 10, -4 },
{ 49737, 10, -4 },
{ 106948, 10, -4 },
{ 62222, 10, -4 },
{ 3457, 10, -3 },
{ 125233, 10, -4 },
{ 142793, 10, -4 },
{ 163545, 10, -4 },
{ 33114, 10, -4 },
{ 48117, 10, -4 },
{ 182598, 10, -4 },
{ 20293, 10, -3 },
{ 50086, 10, -4 },
{ 217818, 10, -4 },
{ 203947, 10, -4 },
{ 213426, 10, -4 },
{ 193452, 10, -4 },
{ 226786, 10, -4 },
{ 23124, 10, -3 },
{ 213364, 10, -4 },
{ 76575, 10, -4 },
{ 93126, 10, -4 },
{ 80402, 10, -4 },
{ 97112, 10, -4 },
{ 67336, 10, -4 },
{ 51017, 10, -4 },
{ 43642, 10, -4 },
{ 58098, 10, -4 },
{ 6064, 10, -3 },
{ 90707, 10, -4 },
{ 42308, 10, -4 },
{ 53666, 10, -4 },
{ 68855, 10, -4 },
{ 115256, 10, -4 },
{ 54271, 10, -4 },
{ 67336, 10, -4 },
{ 115815, 10, -4 },
{ 98127, 10, -4 },
{ 133606, 10, -4 },
{ 58098, 10, -4 },
{ 134188, 10, -4 },
{ 108206, 10, -4 },
{ 124076, 10, -4 },
{ 55314, 10, -4 },
{ 153326, 10, -4 },
{ 15272, 10, -3 },
{ 46401, 10, -4 },
{ 143998, 10, -4 },
{ 35959, 10, -4 },
{ 72748, 10, -4 },
{ 89299, 10, -4 },
{ 34403, 10, -4 },
{ 16229, 10, -3 },
{ 17263, 10, -3 },
{ 173261, 10, -4 },
{ 44271, 10, -4 },
{ 2651, 10, -3 },
{ 183905, 10, -4 },
{ 193368, 10, -4 },
{ 194026, 10, -4 },
{ 38833, 10, -4 },
{ 27957, 10, -4 },
{ 203351, 10, -4 },
{ 40176, 10, -4 },
{ 197852, 10, -4 },
{ 2, 10, 0 },
{ 207835, 10, -4 },
{ 30267, 10, -4 },
{ 4152, 10, -3 },
{ 50773, 10, -4 },
{ 52117, 10, -4 },
{ 6137, 10, -3 },
{ 44207, 10, -4 },
{ 62714, 10, -4 },
{ 71967, 10, -4 },
{ 84595, 10, -4 },
{ 99765, 10, -4 },
{ 7473, 10, -3 },
{ 43202, 10, -4 },
{ 49905, 10, -4 },
{ 68531, 10, -4 },
{ 88767, 10, -4 },
{ 96177, 10, -4 },
{ 41582, 10, -4 },
{ 61556, 10, -4 },
{ 71774, 10, -4 },
{ 74744, 10, -4 },
{ 115372, 10, -4 },
{ 50826, 10, -4 },
{ 71111, 10, -4 },
{ 63562, 10, -4 },
{ 116859, 10, -4 },
{ 98506, 10, -4 },
{ 9218, 10, -3 },
{ 133042, 10, -4 },
{ 57289, 10, -4 },
{ 51951, 10, -4 },
{ 134555, 10, -4 },
{ 113271, 10, -4 },
{ 105852, 10, -4 },
{ 119779, 10, -4 },
{ 127744, 10, -4 },
{ 58233, 10, -4 },
{ 61202, 10, -4 },
{ 153693, 10, -4 },
{ 152156, 10, -4 },
{ 54291, 10, -4 },
{ 148191, 10, -4 },
{ 140215, 10, -4 },
{ 28144, 10, -4 },
{ 78477, 10, -4 },
{ 70376, 10, -4 },
{ 6702, 10, -3 },
{ 95027, 10, -4 },
{ 86926, 10, -4 },
{ 83571, 10, -4 },
{ 36776, 10, -4 },
{ 28675, 10, -4 },
{ 3203, 10, -3 },
{ 157993, 10, -4 },
{ 165958, 10, -4 },
{ 172066, 10, -4 },
{ 173628, 10, -4 },
{ 44271, 10, -4 },
{ 38071, 10, -4 },
{ 44271, 10, -4 },
{ 23718, 10, -4 },
{ 20578, 10, -4 },
{ 188098, 10, -4 },
{ 180122, 10, -4 },
{ 32376, 10, -4 },
{ 199225, 10, -4 },
{ 46705, 10, -4 },
{ 209291, 10, -4 },
{ 202634, 10, -4 },
{ 192311, 10, -4 },
{ 200633, 10, -4 },
{ 203394, 10, -4 },
{ 14281, 10, -4 },
{ 20786, 10, -4 },
{ 201895, 10, -4 },
{ 208552, 10, -4 },
{ 29434, 10, -4 },
{ 24123, 10, -4 },
{ 311, 10, -2 },
{ 36616, 10, -4 },
{ 53879, 10, -4 },
{ 55678, 10, -4 },
{ 209468, 10, -4 },
{ 67565, 10, -4 },
{ 62689, 10, -4 },
{ 3847, 10, -3 },
{ 4504, 10, -3 },
{ 232976, 10, -4 },
{ 5781, 10, -3 },
{ 728, 10, -2 },
{ 76872, 10, -4 }
},
y {
{ 76818, 10, -4 },
{ 31221, 10, -4 },
{ 63177, 10, -4 },
{ 36339, 10, -4 },
{ 30126, 10, -4 },
{ 49512, 10, -4 },
{ 5069, 10, -4 },
{ -4191, 10, -4 },
{ 70612, 10, -4 },
{ 48037, 10, -4 },
{ 69412, 10, -4 },
{ 17251, 10, -4 },
{ -31379, 10, -4 },
{ 44918, 10, -4 },
{ 66831, 10, -4 },
{ -47183, 10, -4 },
{ 4016, 10, -3 },
{ 86805, 10, -4 },
{ 76309, 10, -4 },
{ 77327, 10, -4 },
{ 22283, 10, -4 },
{ 35706, 10, -4 },
{ 26737, 10, -4 },
{ 54817, 10, -4 },
{ 61897, 10, -4 },
{ 45578, 10, -4 },
{ 52274, 10, -4 },
{ 32512, 10, -4 },
{ 19789, 10, -4 },
{ 255, 10, -3 },
{ 36339, 10, -4 },
{ 15803, 10, -4 },
{ 44059, 10, -4 },
{ 13317, 10, -4 },
{ -1603, 10, -4 },
{ 22207, 10, -4 },
{ 55457, 10, -4 },
{ 45578, 10, -4 },
{ 58644, 10, -4 },
{ 65658, 10, -4 },
{ 70805, 10, -4 },
{ 54238, 10, -4 },
{ 54817, 10, -4 },
{ 64864, 10, -4 },
{ 72476, 10, -4 },
{ 49503, 10, -4 },
{ -12783, 10, -4 },
{ 64037, 10, -4 },
{ 52969, 10, -4 },
{ -19732, 10, -4 },
{ 70025, 10, -4 },
{ -15407, 10, -4 },
{ 64056, 10, -4 },
{ 71136, 10, -4 },
{ 6376, 10, -4 },
{ 46509, 10, -4 },
{ 51647, 10, -4 },
{ 63175, 10, -4 },
{ 45578, 10, -4 },
{ -22429, 10, -4 },
{ 68775, 10, -4 },
{ 50269, 10, -4 },
{ 62278, 10, -4 },
{ -38617, 10, -4 },
{ -34112, 10, -4 },
{ 49684, 10, -4 },
{ -48526, 10, -4 },
{ 41331, 10, -4 },
{ -40169, 10, -4 },
{ 40745, 10, -4 },
{ -4987, 10, -3 },
{ -58436, 10, -4 },
{ -62227, 10, -4 },
{ -72136, 10, -4 },
{ -75927, 10, -4 },
{ -78254, 10, -4 },
{ -85837, 10, -4 },
{ -89628, 10, -4 },
{ 38184, 10, -4 },
{ 44198, 10, -4 },
{ 28319, 10, -4 },
{ 23132, 10, -4 },
{ 38602, 10, -4 },
{ 12641, 10, -4 },
{ 38171, 10, -4 },
{ 4114, 10, -3 },
{ 19475, 10, -4 },
{ -4764, 10, -4 },
{ 16738, 10, -4 },
{ 24147, 10, -4 },
{ 46958, 10, -4 },
{ 50733, 10, -4 },
{ 63562, 10, -4 },
{ 63562, 10, -4 },
{ 74094, 10, -4 },
{ 76994, 10, -4 },
{ 72556, 10, -4 },
{ 45757, 10, -4 },
{ 60964, 10, -4 },
{ 55626, 10, -4 },
{ 73356, 10, -4 },
{ 76052, 10, -4 },
{ 78211, 10, -4 },
{ 45034, 10, -4 },
{ 44505, 10, -4 },
{ -18253, 10, -4 },
{ -10843, 10, -4 },
{ 72529, 10, -4 },
{ 44488, 10, -4 },
{ -22894, 10, -4 },
{ 74592, 10, -4 },
{ 74937, 10, -4 },
{ -12064, 10, -4 },
{ 66428, 10, -4 },
{ 69784, 10, -4 },
{ 61683, 10, -4 },
{ 73509, 10, -4 },
{ 76864, 10, -4 },
{ 68764, 10, -4 },
{ 12104, 10, -4 },
{ 8749, 10, -4 },
{ 648, 10, -4 },
{ 4204, 10, -3 },
{ 41511, 10, -4 },
{ 43165, 10, -4 },
{ 71668, 10, -4 },
{ 51778, 10, -4 },
{ 45578, 10, -4 },
{ 39378, 10, -4 },
{ -16893, 10, -4 },
{ -24232, 10, -4 },
{ 73342, 10, -4 },
{ 73687, 10, -4 },
{ 23407, 10, -4 },
{ 58899, 10, -4 },
{ -41824, 10, -4 },
{ 51459, 10, -4 },
{ 55842, 10, -4 },
{ 38551, 10, -4 },
{ 35789, 10, -4 },
{ 44111, 10, -4 },
{ -37774, 10, -4 },
{ -46319, 10, -4 },
{ 3897, 10, -3 },
{ 34587, 10, -4 },
{ -43726, 10, -4 },
{ -50703, 10, -4 },
{ -56014, 10, -4 },
{ -62229, 10, -4 },
{ -52087, 10, -4 },
{ -58434, 10, -4 },
{ 89628, 10, -4 },
{ -76174, 10, -4 },
{ -69869, 10, -4 },
{ -75904, 10, -4 },
{ -84398, 10, -4 },
{ 2192, 10, -3 },
{ -8963, 10, -3 },
{ -95772, 10, -4 },
{ -85835, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
24,
25,
26,
27,
28,
29,
30,
31,
32,
34,
35,
37,
38,
40,
42,
44,
48,
49,
50,
52,
57,
58,
62,
63,
64,
67
},
aid2 {
53,
54,
79,
80,
81,
82,
55,
83,
84,
12,
88,
91,
59,
95,
98,
101,
108,
109,
110,
113,
125,
126,
68,
15,
136,
16
}
}
}
}
}
},
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 { 254, 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 21
},
{
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 4
},
{
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 11
},
{
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 '00000371F07C3E006000000000000000000000000000000000002448
91224480120000900000001A00000800000D54A080020200000006808002204200300000002000
0008080000000809140200210002500005C0000BB003C0E0FC0E00000000000000000000000000
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 "[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,3
1R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(1R,2E)-1-hydroxy-1-met
hyl-4-methylene-hepta-2,6-dienyl]-13,25,27,30,35-pentamethyl-39-methylene-13-(
2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0
3,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-y
l] hydrogen sulfate"
},
{
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 "sulfuric acid
[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,
40S,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-methyleneocta-3,7-dien
-2-yl]-13,25,27,30,35-pentamethyl-39-methylene-13-(2-sulfooxyethyl)-4,8,12,17,
21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,
16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] ester"
},
{
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 "[(1R,3S,5R,7S,9R,11S
,13R,14S,16R,18S,20R,22S,25R<
/I>,27S,30S,31R,33S,34R,35R,37S
I>,40S,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pe
ntamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-u
ndecaoxaundecacyclo[25.22.0.03,25.05,22.07,20
.09,18.011,16.031,48.033,46.0
35,44.037,42]nonatetracontan-14-yl] hydrogen sulfate"
},
{
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 "[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,3
1R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(2R,3E)-2-hydroxy-5-met
hylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-su
lfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25
.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl]
hydrogen sulfate"
},
{
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 "[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,3
1R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-13,25,27,30,35-pentamethyl-39-methylid
ene-40-[(2R,3E)-5-methylidene-2-oxidanyl-octa-3,7-dien-2-yl]-34-oxidanyl-13-(2
-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03
,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl
] hydrogen sulfate"
},
{
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 "sulfuric acid
[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,
40S,42R,44S,46R,48S)-34-hydroxy-40-[(1R,2E)-1-hydroxy-1-methyl-4-methylene-hep
ta-2,6-dienyl]-13,25,27,30,35-pentamethyl-39-methylene-13-(2-sulfoxyethyl)-4,8
,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,
18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)2
0-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(
7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23
-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29
,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+/
t29-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47+,48+,4
9+,50-,51+,52+,53-,54+,55-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HCYDZFJGUKMTQB-AVHIVUAZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "1142.47900197"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C55H82O21S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1143.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC2(C(CC3C(O2)(CCC4C(O3)CC5C(O4)CC6C(O5)CC7C(O6)CC(C(O
7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)OC8C1OC9C(C8)OC1CC2C(CC(=C)C(O2)C(C)(C=CC(=C)
CC=C)O)OC1(C9O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1CC[C@]2([C@@H](C[C@H]3[C@](O2)(CC[C@H]4[C@H](O3)C[C
@H]5[C@H](O4)C[C@H]6[C@H](O5)C[C@H]7[C@H](O6)C[C@@H]([C@@](O7)(C)CCOS(=O)(=O)O
)OS(=O)(=O)O)C)O[C@@H]8[C@@H]1O[C@@H]9[C@@H](C8)O[C@H]1C[C@@H]2[C@H](CC(=C)[C@
H](O2)[C@@](C)(/C=C/C(=C)CC=C)O)O[C@@]1([C@@H]9O)C)C"
},
{
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 { 286, 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 "1142.47900197"
}
},
count {
heavy-atom 78,
atom-chiral 26,
atom-chiral-def 26,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}