PC-Compounds ::= {
{
id {
id cid 197481
},
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
},
element {
o,
o,
o,
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,
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,
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,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
46,
46,
46,
47,
47,
47,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
54,
55,
56,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
64,
64,
64,
65,
66,
66,
67,
67,
68,
68,
68,
69,
70,
70,
71,
71,
72,
72,
72,
73,
74,
74,
75,
75,
76,
77,
77,
77
},
aid2 {
31,
39,
39,
50,
48,
54,
48,
57,
52,
59,
53,
61,
55,
130,
57,
64,
59,
68,
58,
136,
60,
139,
61,
72,
62,
145,
63,
147,
65,
149,
66,
152,
67,
153,
69,
154,
70,
76,
71,
157,
73,
158,
74,
159,
75,
160,
76,
26,
28,
33,
40,
27,
32,
78,
29,
37,
79,
31,
36,
80,
30,
34,
81,
35,
41,
44,
32,
82,
83,
84,
34,
85,
86,
87,
88,
38,
42,
89,
39,
46,
90,
38,
91,
92,
93,
94,
47,
95,
96,
97,
45,
98,
99,
43,
100,
101,
45,
48,
102,
103,
104,
105,
106,
107,
108,
109,
110,
49,
111,
112,
52,
51,
113,
114,
51,
115,
116,
56,
117,
53,
118,
55,
119,
55,
58,
120,
121,
122,
123,
124,
60,
125,
126,
127,
63,
128,
62,
129,
66,
131,
65,
132,
67,
133,
65,
70,
134,
135,
71,
137,
69,
138,
69,
74,
140,
141,
142,
143,
73,
144,
73,
75,
146,
148,
150,
151,
155,
156,
77,
161,
162,
163
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 25,
above 26,
top 28,
bottom 33,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 25,
top 27,
bottom 32,
below 78,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 29,
bottom 37,
below 79,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 25,
top 36,
bottom 31,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 27,
top 30,
bottom 34,
below 81,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 29,
top 41,
bottom 35,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 1,
top 32,
bottom 28,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 30,
top 38,
bottom 42,
below 89,
parity any,
type tetrahedral
},
tetrahedral {
center 36,
above 28,
top 39,
bottom 46,
below 90,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 1,
top 2,
bottom 36,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 43,
above 42,
top 45,
bottom 48,
below 102,
parity any,
type tetrahedral
},
tetrahedral {
center 48,
above 3,
top 43,
bottom 4,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 49,
top 56,
bottom 50,
below 117,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 5,
top 48,
bottom 53,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 6,
top 55,
bottom 52,
below 119,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 3,
top 58,
bottom 55,
below 120,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 7,
top 54,
bottom 53,
below 121,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 4,
top 60,
bottom 8,
below 125,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 5,
top 63,
bottom 9,
below 128,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 11,
top 57,
bottom 62,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 6,
top 66,
bottom 12,
below 131,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 13,
top 65,
bottom 60,
below 132,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 14,
top 59,
bottom 67,
below 133,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 8,
top 65,
bottom 70,
below 134,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 15,
top 62,
bottom 64,
below 135,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 16,
top 61,
bottom 71,
below 137,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 17,
top 69,
bottom 63,
below 138,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 9,
top 69,
bottom 74,
below 140,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 18,
top 67,
bottom 68,
below 141,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 20,
top 73,
bottom 66,
below 144,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 12,
top 73,
bottom 75,
below 146,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 21,
top 71,
bottom 72,
below 148,
parity clockwise,
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
},
conformers {
{
x {
{ 144515, 10, -4 },
{ 136689, 10, -4 },
{ 70622, 10, -4 },
{ 80622, 10, -4 },
{ 95622, 10, -4 },
{ 85622, 10, -4 },
{ 65622, 10, -4 },
{ 63301, 10, -4 },
{ 104283, 10, -4 },
{ 50622, 10, -4 },
{ 80622, 10, -4 },
{ 70622, 10, -4 },
{ 63301, 10, -4 },
{ 112942, 10, -4 },
{ 45981, 10, -4 },
{ 95622, 10, -4 },
{ 130263, 10, -4 },
{ 130263, 10, -4 },
{ 3732, 10, -3 },
{ 85622, 10, -4 },
{ 65622, 10, -4 },
{ 121603, 10, -4 },
{ 50622, 10, -4 },
{ 2866, 10, -3 },
{ 120679, 10, -4 },
{ 124135, 10, -4 },
{ 117737, 10, -4 },
{ 128504, 10, -4 },
{ 107882, 10, -4 },
{ 101095, 10, -4 },
{ 136762, 10, -4 },
{ 134067, 10, -4 },
{ 110824, 10, -4 },
{ 104426, 10, -4 },
{ 10462, 10, -3 },
{ 131224, 10, -4 },
{ 121487, 10, -4 },
{ 114885, 10, -4 },
{ 1411, 10, -2 },
{ 117222, 10, -4 },
{ 90448, 10, -4 },
{ 97742, 10, -4 },
{ 8705, 10, -3 },
{ 97711, 10, -4 },
{ 83379, 10, -4 },
{ 125058, 10, -4 },
{ 151077, 10, -4 },
{ 80622, 10, -4 },
{ 156644, 10, -4 },
{ 142256, 10, -4 },
{ 152234, 10, -4 },
{ 85622, 10, -4 },
{ 80622, 10, -4 },
{ 65622, 10, -4 },
{ 70622, 10, -4 },
{ 157801, 10, -4 },
{ 71962, 10, -4 },
{ 55622, 10, -4 },
{ 104282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 112942, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 85622, 10, -4 },
{ 121603, 10, -4 },
{ 112942, 10, -4 },
{ 121603, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 65622, 10, -4 },
{ 70622, 10, -4 },
{ 112943, 10, -4 },
{ 55622, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 126882, 10, -4 },
{ 123855, 10, -4 },
{ 121454, 10, -4 },
{ 111849, 10, -4 },
{ 143833, 10, -4 },
{ 140179, 10, -4 },
{ 133671, 10, -4 },
{ 105443, 10, -4 },
{ 112922, 10, -4 },
{ 99068, 10, -4 },
{ 100422, 10, -4 },
{ 106785, 10, -4 },
{ 133835, 10, -4 },
{ 126804, 10, -4 },
{ 125539, 10, -4 },
{ 120282, 10, -4 },
{ 112801, 10, -4 },
{ 111404, 10, -4 },
{ 115079, 10, -4 },
{ 12304, 10, -3 },
{ 85123, 10, -4 },
{ 92665, 10, -4 },
{ 103139, 10, -4 },
{ 95659, 10, -4 },
{ 89181, 10, -4 },
{ 91877, 10, -4 },
{ 95613, 10, -4 },
{ 103545, 10, -4 },
{ 7799, 10, -3 },
{ 79436, 10, -4 },
{ 120177, 10, -4 },
{ 121235, 10, -4 },
{ 129939, 10, -4 },
{ 156749, 10, -4 },
{ 149595, 10, -4 },
{ 161649, 10, -4 },
{ 161117, 10, -4 },
{ 136585, 10, -4 },
{ 143738, 10, -4 },
{ 15842, 10, -3 },
{ 88722, 10, -4 },
{ 77522, 10, -4 },
{ 62522, 10, -4 },
{ 64422, 10, -4 },
{ 152651, 10, -4 },
{ 161253, 10, -4 },
{ 162951, 10, -4 },
{ 77331, 10, -4 },
{ 49796, 10, -4 },
{ 56698, 10, -4 },
{ 98913, 10, -4 },
{ 71962, 10, -4 },
{ 59422, 10, -4 },
{ 77522, 10, -4 },
{ 57932, 10, -4 },
{ 107573, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 44422, 10, -4 },
{ 88722, 10, -4 },
{ 126972, 10, -4 },
{ 80622, 10, -4 },
{ 107573, 10, -4 },
{ 121603, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 77522, 10, -4 },
{ 57932, 10, -4 },
{ 62522, 10, -4 },
{ 118312, 10, -4 },
{ 64422, 10, -4 },
{ 45981, 10, -4 },
{ 110822, 10, -4 },
{ 106837, 10, -4 },
{ 98722, 10, -4 },
{ 130263, 10, -4 },
{ 135632, 10, -4 },
{ 49796, 10, -4 },
{ 56698, 10, -4 },
{ 82522, 10, -4 },
{ 68722, 10, -4 },
{ 121603, 10, -4 },
{ 44422, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -42902, 10, -4 },
{ -61149, 10, -4 },
{ 11104, 10, -4 },
{ 1104, 10, -4 },
{ 19765, 10, -4 },
{ 37085, 10, -4 },
{ 37085, 10, -4 },
{ 1104, 10, -4 },
{ 34764, 10, -4 },
{ 28425, 10, -4 },
{ -18896, 10, -4 },
{ 45745, 10, -4 },
{ -28896, 10, -4 },
{ 9765, 10, -4 },
{ -18896, 10, -4 },
{ 54406, 10, -4 },
{ 19765, 10, -4 },
{ 39765, 10, -4 },
{ -3896, 10, -4 },
{ 71726, 10, -4 },
{ 71726, 10, -4 },
{ 54765, 10, -4 },
{ 63066, 10, -4 },
{ 11104, 10, -4 },
{ -36178, 10, -4 },
{ -26795, 10, -4 },
{ -1911, 10, -3 },
{ -42308, 10, -4 },
{ -20808, 10, -4 },
{ -12907, 10, -4 },
{ -36774, 10, -4 },
{ -27206, 10, -4 },
{ -37877, 10, -4 },
{ -30192, 10, -4 },
{ -3105, 10, -4 },
{ -51809, 10, -4 },
{ -9392, 10, -4 },
{ -1336, 10, -4 },
{ -52174, 10, -4 },
{ -45562, 10, -4 },
{ -14996, 10, -4 },
{ 5287, 10, -4 },
{ 3444, 10, -4 },
{ -22317, 10, -4 },
{ -6766, 10, -4 },
{ -59681, 10, -4 },
{ -51507, 10, -4 },
{ 11104, 10, -4 },
{ -59814, 10, -4 },
{ -69456, 10, -4 },
{ -68788, 10, -4 },
{ 19765, 10, -4 },
{ 28425, 10, -4 },
{ 19765, 10, -4 },
{ 28425, 10, -4 },
{ -77096, 10, -4 },
{ -3896, 10, -4 },
{ 19765, 10, -4 },
{ 24765, 10, -4 },
{ -13896, 10, -4 },
{ 45745, 10, -4 },
{ -18896, 10, -4 },
{ 19765, 10, -4 },
{ -3896, 10, -4 },
{ -13896, 10, -4 },
{ 54406, 10, -4 },
{ 24765, 10, -4 },
{ 39765, 10, -4 },
{ 34765, 10, -4 },
{ 1104, 10, -4 },
{ 63066, 10, -4 },
{ 54406, 10, -4 },
{ 63066, 10, -4 },
{ 49764, 10, -4 },
{ 54406, 10, -4 },
{ 1104, 10, -4 },
{ -3896, 10, -4 },
{ -21236, 10, -4 },
{ -18104, 10, -4 },
{ -47056, 10, -4 },
{ -25573, 10, -4 },
{ -32057, 10, -4 },
{ -26161, 10, -4 },
{ -21018, 10, -4 },
{ -40956, 10, -4 },
{ -43711, 10, -4 },
{ -27071, 10, -4 },
{ -34926, 10, -4 },
{ 2705, 10, -4 },
{ -57432, 10, -4 },
{ -12581, 10, -4 },
{ -4699, 10, -4 },
{ 1716, 10, -4 },
{ 4504, 10, -4 },
{ -43419, 10, -4 },
{ -5138, 10, -3 },
{ -47705, 10, -4 },
{ -18172, 10, -4 },
{ -20786, 10, -4 },
{ 8338, 10, -4 },
{ 11126, 10, -4 },
{ 9266, 10, -4 },
{ -20219, 10, -4 },
{ -28151, 10, -4 },
{ -24415, 10, -4 },
{ -37, 10, -2 },
{ -11551, 10, -4 },
{ -55858, 10, -4 },
{ -64562, 10, -4 },
{ -63504, 10, -4 },
{ -49002, 10, -4 },
{ -45486, 10, -4 },
{ -63473, 10, -4 },
{ -5552, 10, -3 },
{ -71961, 10, -4 },
{ -75476, 10, -4 },
{ -68374, 10, -4 },
{ 25134, 10, -4 },
{ 33794, 10, -4 },
{ 14395, 10, -4 },
{ 28425, 10, -4 },
{ -80547, 10, -4 },
{ -82246, 10, -4 },
{ -73644, 10, -4 },
{ -6996, 10, -4 },
{ 17644, 10, -4 },
{ 13659, 10, -4 },
{ 27865, 10, -4 },
{ -20096, 10, -4 },
{ 37085, 10, -4 },
{ 40376, 10, -4 },
{ -21996, 10, -4 },
{ 16665, 10, -4 },
{ 2304, 10, -4 },
{ -20096, 10, -4 },
{ 28425, 10, -4 },
{ 59775, 10, -4 },
{ 27865, 10, -4 },
{ -25096, 10, -4 },
{ 42865, 10, -4 },
{ 40965, 10, -4 },
{ 5854, 10, -4 },
{ 5854, 10, -4 },
{ 68435, 10, -4 },
{ -31996, 10, -4 },
{ 49036, 10, -4 },
{ 6665, 10, -4 },
{ 63066, 10, -4 },
{ -25096, 10, -4 },
{ 5559, 10, -3 },
{ 48688, 10, -4 },
{ 59775, 10, -4 },
{ 13565, 10, -4 },
{ 36665, 10, -4 },
{ 52285, 10, -4 },
{ 483, 10, -2 },
{ 77096, 10, -4 },
{ 77096, 10, -4 },
{ 60965, 10, -4 },
{ 63066, 10, -4 },
{ 1474, 10, -4 },
{ -6996, 10, -4 },
{ -9265, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wavy,
wedge-up,
wavy,
wedge-down,
wedge-up,
wavy,
wedge-up,
wavy,
wavy,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
25,
26,
27,
28,
29,
30,
31,
35,
36,
39,
43,
48,
51,
52,
53,
54,
55,
57,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
71,
72,
73
},
aid2 {
40,
32,
37,
80,
34,
44,
82,
38,
46,
47,
45,
4,
56,
5,
6,
58,
7,
4,
5,
11,
6,
13,
14,
70,
15,
16,
17,
74,
18,
20,
75,
21
}
}
}
}
}
},
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 { 204, 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 24
},
{
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 13
},
{
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 13
},
{
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 '00000371F07C3E000000000000000000000000000001A20000003468
D1224000120060C00000001A00000800000F14B080030208000006000800009008000000000000
00000000000000111002000000224000050000070001C0E0FC0F80000000000000008000040000
20000180000C000000'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 "[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6S)-5-h
ydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5
',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2
'-tetrahydropyran]-16-yl]-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydrox
ymethyl)tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl
]methyl acetate"
},
{
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 "acetic acid
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6S)-5-hydroxy-6-(hydroxym
ethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5
',7,9,13-tetramethyl-16-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane
-6,2
'-oxane]yl]-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxa
nyl]oxy]-2-oxanyl]oxy]-2-oxanyl]methyl 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 "[(2R,3S,4S,5R,6S)-3,4,5
-trihydroxy-6-[(2S,3R,4S,5S,6S)-5-hydroxy-6
-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,1
3S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-3,4-bis[
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydro
xymethyl)oxan-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]methyl acetate"
},
{
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 "[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6S)-5-h
ydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5
',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2
'-oxane]-16-yl]-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)ox
an-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]methyl acetate"
},
{
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 "[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,
4-bis[[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy]-5
-oxidanyl-2-[(4S,5'R,7S,8R,9S,13S)-5
',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2
'-oxane]-16-yl]oxan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl ethanoate"
},
{
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 "acetic acid
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6S)-5-hydroxy-6-methylol-2
-[(4S,5'R,7S,8R,9S,13S)-5
',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2
'-tetrahydropyran]-16-yl]-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylo
l-tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methy
l 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/C53H86O24/c1-21-8-13-52(69-19-21)22(2)34-29(75-52
)15-28-26-7-6-24-14-25(9-11-50(24,4)27(26)10-12-51(28,34)5)53(77-49-44(67)41(6
4)37(60)33(72-49)20-68-23(3)57)46(74-48-43(66)40(63)36(59)31(17-55)71-48)45(38
(61)32(18-56)76-53)73-47-42(65)39(62)35(58)30(16-54)70-47/h21-22,24-49,54-56,5
8-67H,6-20H2,1-5H3/t21-,22+,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+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DYIQIQXTTUXBQD-DZYXBILISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -2, 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 "1106.55090361"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C53H86O24"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1107.2"
},
{
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(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)C7(C(C(C(C(O7)C
O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)COC(=O)C)O)O)O
)C)C)C)OC1"
},
{
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]1CCC2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CCC6[C@
@]5(CCC(C6)[C@@]7([C@@H]([C@H]([C@H]([C@@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]
([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H](
[C@H]([C@@H]([C@H](O2)COC(=O)C)O)O)O)C)C)C)OC1"
},
{
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 { 372, 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 "1106.55090361"
}
},
count {
heavy-atom 77,
atom-chiral 32,
atom-chiral-def 26,
atom-chiral-undef 6,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}