PC-Compounds ::= {
{
id {
id cid 70677973
},
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
},
element {
p,
f,
f,
f,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 14,
value -1
},
{
aid 24,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
5,
6,
6,
7,
7,
8,
9,
10,
11,
11,
12,
13,
16,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
60,
60,
60,
61,
61,
61,
63,
63,
63,
64,
64,
65,
65,
65,
66,
66,
66,
68,
68,
70,
70,
71,
71,
71,
72,
72,
72,
73,
74,
74,
76,
76,
76,
78,
78,
78,
79,
79,
80,
80,
80,
82
},
aid2 {
5,
8,
14,
15,
82,
82,
82,
58,
66,
69,
67,
68,
70,
59,
62,
64,
163,
67,
69,
73,
75,
77,
79,
177,
81,
178,
81,
83,
179,
83,
47,
52,
53,
54,
45,
50,
60,
46,
62,
140,
59,
72,
152,
61,
73,
155,
74,
77,
166,
75,
78,
167,
76,
172,
173,
33,
34,
84,
85,
35,
86,
87,
36,
88,
89,
37,
90,
91,
39,
92,
93,
38,
94,
95,
41,
98,
99,
42,
96,
97,
43,
44,
100,
101,
48,
102,
103,
49,
104,
105,
45,
106,
107,
46,
108,
109,
110,
111,
59,
112,
58,
113,
114,
55,
115,
116,
57,
117,
118,
51,
119,
120,
56,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
65,
132,
133,
63,
134,
135,
67,
136,
137,
138,
139,
141,
142,
143,
62,
64,
144,
69,
145,
146,
71,
147,
148,
149,
150,
68,
70,
151,
153,
154,
156,
157,
158,
159,
160,
75,
161,
162,
74,
164,
165,
77,
79,
168,
81,
169,
170,
80,
171,
174,
175,
176,
83
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
double,
double,
double,
single,
single,
single,
single,
double,
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,
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 46,
above 26,
top 44,
bottom 59,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 28,
top 64,
bottom 62,
below 144,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 11,
top 61,
bottom 71,
below 147,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 6,
top 70,
bottom 68,
below 151,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 31,
top 79,
bottom 77,
below 168,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 79,
above 19,
top 76,
bottom 80,
below 171,
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,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179
},
conformers {
{
x {
{ 161254, 10, -4 },
{ 141249, 10, -4 },
{ 144909, 10, -4 },
{ 154909, 10, -4 },
{ 161254, 10, -4 },
{ 143933, 10, -4 },
{ 169914, 10, -4 },
{ 161254, 10, -4 },
{ 109292, 10, -4 },
{ 83312, 10, -4 },
{ 65991, 10, -4 },
{ 178574, 10, -4 },
{ 152594, 10, -4 },
{ 171254, 10, -4 },
{ 151254, 10, -4 },
{ 57331, 10, -4 },
{ 135273, 10, -4 },
{ 3135, 10, -3 },
{ 5369, 10, -4 },
{ 169914, 10, -4 },
{ 161254, 10, -4 },
{ 167229, 10, -4 },
{ 158569, 10, -4 },
{ 178574, 10, -4 },
{ 117953, 10, -4 },
{ 91972, 10, -4 },
{ 117953, 10, -4 },
{ 65991, 10, -4 },
{ 4001, 10, -3 },
{ 143933, 10, -4 },
{ 2269, 10, -3 },
{ 239196, 10, -4 },
{ 247856, 10, -4 },
{ 230536, 10, -4 },
{ 256517, 10, -4 },
{ 221876, 10, -4 },
{ 265177, 10, -4 },
{ 273837, 10, -4 },
{ 213215, 10, -4 },
{ 109292, 10, -4 },
{ 282497, 10, -4 },
{ 204555, 10, -4 },
{ 109292, 10, -4 },
{ 100632, 10, -4 },
{ 117953, 10, -4 },
{ 100632, 10, -4 },
{ 169914, 10, -4 },
{ 291158, 10, -4 },
{ 195895, 10, -4 },
{ 126613, 10, -4 },
{ 126613, 10, -4 },
{ 187235, 10, -4 },
{ 173574, 10, -4 },
{ 183574, 10, -4 },
{ 299818, 10, -4 },
{ 135273, 10, -4 },
{ 187235, 10, -4 },
{ 169914, 10, -4 },
{ 109292, 10, -4 },
{ 109292, 10, -4 },
{ 74651, 10, -4 },
{ 83312, 10, -4 },
{ 135273, 10, -4 },
{ 74651, 10, -4 },
{ 308478, 10, -4 },
{ 152594, 10, -4 },
{ 178574, 10, -4 },
{ 161254, 10, -4 },
{ 143933, 10, -4 },
{ 152594, 10, -4 },
{ 83312, 10, -4 },
{ 126613, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 135273, 10, -4 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 152594, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 161254, 10, -4 },
{ 149909, 10, -4 },
{ 158569, 10, -4 },
{ 243182, 10, -4 },
{ 235211, 10, -4 },
{ 243871, 10, -4 },
{ 251842, 10, -4 },
{ 226551, 10, -4 },
{ 234521, 10, -4 },
{ 260502, 10, -4 },
{ 252531, 10, -4 },
{ 225861, 10, -4 },
{ 21789, 10, -3 },
{ 261192, 10, -4 },
{ 269162, 10, -4 },
{ 20923, 10, -3 },
{ 217201, 10, -4 },
{ 277823, 10, -4 },
{ 269852, 10, -4 },
{ 111413, 10, -4 },
{ 115398, 10, -4 },
{ 278512, 10, -4 },
{ 286483, 10, -4 },
{ 20854, 10, -3 },
{ 20057, 10, -3 },
{ 107172, 10, -4 },
{ 103187, 10, -4 },
{ 98512, 10, -4 },
{ 94526, 10, -4 },
{ 120073, 10, -4 },
{ 124058, 10, -4 },
{ 100632, 10, -4 },
{ 167794, 10, -4 },
{ 163808, 10, -4 },
{ 295143, 10, -4 },
{ 287172, 10, -4 },
{ 19191, 10, -3 },
{ 19988, 10, -3 },
{ 128733, 10, -4 },
{ 132719, 10, -4 },
{ 124492, 10, -4 },
{ 120507, 10, -4 },
{ 190335, 10, -4 },
{ 192604, 10, -4 },
{ 184135, 10, -4 },
{ 178944, 10, -4 },
{ 170474, 10, -4 },
{ 168205, 10, -4 },
{ 178205, 10, -4 },
{ 186674, 10, -4 },
{ 188944, 10, -4 },
{ 295833, 10, -4 },
{ 303803, 10, -4 },
{ 137394, 10, -4 },
{ 141379, 10, -4 },
{ 19122, 10, -3 },
{ 183249, 10, -4 },
{ 172035, 10, -4 },
{ 17602, 10, -3 },
{ 91972, 10, -4 },
{ 112392, 10, -4 },
{ 103923, 10, -4 },
{ 106192, 10, -4 },
{ 74651, 10, -4 },
{ 133153, 10, -4 },
{ 129167, 10, -4 },
{ 74651, 10, -4 },
{ 311578, 10, -4 },
{ 313848, 10, -4 },
{ 305378, 10, -4 },
{ 147224, 10, -4 },
{ 117953, 10, -4 },
{ 157269, 10, -4 },
{ 165239, 10, -4 },
{ 65991, 10, -4 },
{ 150473, 10, -4 },
{ 146488, 10, -4 },
{ 80212, 10, -4 },
{ 88681, 10, -4 },
{ 86412, 10, -4 },
{ 122628, 10, -4 },
{ 130598, 10, -4 },
{ 65991, 10, -4 },
{ 52656, 10, -4 },
{ 44685, 10, -4 },
{ 4001, 10, -3 },
{ 143933, 10, -4 },
{ 28059, 10, -4 },
{ 156579, 10, -4 },
{ 148608, 10, -4 },
{ 1403, 10, -3 },
{ 1732, 10, -3 },
{ 28059, 10, -4 },
{ 2023, 10, -3 },
{ 1403, 10, -3 },
{ 783, 10, -3 },
{ 0, 10, 0 },
{ 175284, 10, -4 },
{ 172599, 10, -4 }
},
y {
{ 1412, 10, -2 },
{ 20889, 10, -3 },
{ 22255, 10, -3 },
{ 20523, 10, -3 },
{ 1512, 10, -2 },
{ 1112, 10, -2 },
{ 1162, 10, -2 },
{ 1312, 10, -2 },
{ 112, 10, -2 },
{ 362, 10, -2 },
{ 62, 10, -2 },
{ 1012, 10, -2 },
{ 962, 10, -2 },
{ 1412, 10, -2 },
{ 1412, 10, -2 },
{ 112, 10, -2 },
{ 362, 10, -2 },
{ 362, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 112, 10, -2 },
{ 21389, 10, -3 },
{ 22889, 10, -3 },
{ 1712, 10, -2 },
{ 662, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 1162, 10, -2 },
{ 1112, 10, -2 },
{ 1112, 10, -2 },
{ 1162, 10, -2 },
{ 1162, 10, -2 },
{ 1112, 10, -2 },
{ 1162, 10, -2 },
{ 1112, 10, -2 },
{ 412, 10, -2 },
{ 1112, 10, -2 },
{ 1162, 10, -2 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 562, 10, -2 },
{ 262, 10, -2 },
{ 1662, 10, -2 },
{ 1162, 10, -2 },
{ 1112, 10, -2 },
{ 712, 10, -2 },
{ 812, 10, -2 },
{ 1762, 10, -2 },
{ 17986, 10, -3 },
{ 16254, 10, -3 },
{ 1112, 10, -2 },
{ 862, 10, -2 },
{ 1162, 10, -2 },
{ 1562, 10, -2 },
{ 212, 10, -2 },
{ 712, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 962, 10, -2 },
{ 112, 10, -2 },
{ 1162, 10, -2 },
{ 1162, 10, -2 },
{ 1112, 10, -2 },
{ 1112, 10, -2 },
{ 1012, 10, -2 },
{ 1262, 10, -2 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 362, 10, -2 },
{ 212, 10, -2 },
{ 21389, 10, -3 },
{ 21889, 10, -3 },
{ 120949, 10, -4 },
{ 120949, 10, -4 },
{ 106451, 10, -4 },
{ 106451, 10, -4 },
{ 106451, 10, -4 },
{ 106451, 10, -4 },
{ 120949, 10, -4 },
{ 120949, 10, -4 },
{ 120949, 10, -4 },
{ 120949, 10, -4 },
{ 106451, 10, -4 },
{ 106451, 10, -4 },
{ 106451, 10, -4 },
{ 106451, 10, -4 },
{ 120949, 10, -4 },
{ 120949, 10, -4 },
{ 35374, 10, -4 },
{ 42277, 10, -4 },
{ 106451, 10, -4 },
{ 106451, 10, -4 },
{ 120949, 10, -4 },
{ 120949, 10, -4 },
{ 57026, 10, -4 },
{ 50123, 10, -4 },
{ 42026, 10, -4 },
{ 35123, 10, -4 },
{ 50374, 10, -4 },
{ 57277, 10, -4 },
{ 2, 10, 0 },
{ 172026, 10, -4 },
{ 165123, 10, -4 },
{ 120949, 10, -4 },
{ 120949, 10, -4 },
{ 106451, 10, -4 },
{ 106451, 10, -4 },
{ 65374, 10, -4 },
{ 72277, 10, -4 },
{ 87026, 10, -4 },
{ 80123, 10, -4 },
{ 170831, 10, -4 },
{ 1793, 10, -2 },
{ 181569, 10, -4 },
{ 18296, 10, -3 },
{ 18523, 10, -3 },
{ 17676, 10, -3 },
{ 15944, 10, -3 },
{ 15717, 10, -3 },
{ 16564, 10, -3 },
{ 106451, 10, -4 },
{ 106451, 10, -4 },
{ 80374, 10, -4 },
{ 87277, 10, -4 },
{ 120949, 10, -4 },
{ 120949, 10, -4 },
{ 150374, 10, -4 },
{ 157277, 10, -4 },
{ 15, 10, -1 },
{ 76569, 10, -4 },
{ 743, 10, -2 },
{ 65831, 10, -4 },
{ 274, 10, -2 },
{ 102026, 10, -4 },
{ 95123, 10, -4 },
{ 5, 10, -1 },
{ 110831, 10, -4 },
{ 1193, 10, -2 },
{ 121569, 10, -4 },
{ 1193, 10, -2 },
{ 324, 10, -2 },
{ 106451, 10, -4 },
{ 106451, 10, -4 },
{ 324, 10, -2 },
{ 132026, 10, -4 },
{ 125123, 10, -4 },
{ 831, 10, -4 },
{ 31, 10, -2 },
{ 11569, 10, -4 },
{ 1645, 10, -3 },
{ 1645, 10, -3 },
{ 0, 10, 0 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 181, 10, -2 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 2, 10, 0 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 362, 10, -2 },
{ 424, 10, -2 },
{ 362, 10, -2 },
{ 243, 10, -2 },
{ 231, 10, -2 },
{ 21699, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
46,
61,
64,
66,
76,
79
},
aid2 {
26,
28,
11,
6,
31,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 183, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 24
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 10
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 49
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07FFF820000000000000000000000000000000000000000
00000000000000000000001F0010082000083CE18016020803C007100840019018800000000000
0000008188000003501600802016400007360092000198D9A28000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2-[5-[[(5S)-5-[[(2S,3R)-2-[[2-[[(2S,3R)-2-amino-3-hy
droxy-butanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-6-[[2-(carboxymet
hylamino)-2-oxo-ethyl]amino]-6-oxo-hexyl]-methyl-amino]pentanoyloxy]-3-hexadec
anoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate;2,2,2-trifluoroacetic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2-[5-[[(5S)-5-[[(2S,3R)-2-[[2-[[(2S,3R)-2-amino-3-hy
droxy-1-oxobutyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-6-[[2-(c
arboxymethylamino)-2-oxoethyl]amino]-6-oxohexyl]-methylamino]-1-oxopentoxy]-3-
(1-oxohexadecoxy)propyl] 2-(trimethylammonio)ethyl
phosphate;2,2,2-trifluoroacetic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2-[5-[[(5S)-5-[[(2S,3R)-
2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-
hydroxybutanoyl]amino]-6-[[2-(carboxymethylamino)-2-oxoethyl]amino]-6-oxohexyl
]-methylamino]pentanoyloxy]-3-hexadecanoyloxypropyl]
2-(trimethylazaniumyl)ethyl phosphate;2,2,2-trifluoroacetic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2-[5-[[(5S)-5-[[(2S,3R)-2-[[2-[[(2S,3R)-2-amino-3-hy
droxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-6-[[2-(carboxymethy
lamino)-2-oxoethyl]amino]-6-oxohexyl]-methylamino]pentanoyloxy]-3-hexadecanoyl
oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;2,2,2-trifluoroacetic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2-[5-[[(5S)-5-[[(2S,3R)-2-[2-[[(2S,3R)-2-azanyl-3-ox
idanyl-butanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-6-[[2-(2-hydro
xy-2-oxoethylamino)-2-oxidanylidene-ethyl]amino]-6-oxidanylidene-hexyl]-methyl
-amino]pentanoyloxy]-3-hexadecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl
phosphate;2,2,2-tris(fluoranyl)ethanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2-[5-[[(5S)-5-[[(2S,3R)-2-[[2-[[(2S,3R)-2-amino-3-hy
droxy-butanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-6-[[2-(carboxymet
hylamino)-2-keto-ethyl]amino]-6-keto-hexyl]-methyl-amino]pentanoyloxy]-3-hexad
ecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate;2,2,2-trifluoroacetic
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C50H95N8O17P.C2HF3O2/c1-8-9-10-11-12-13-14-15-16-
17-18-19-20-26-44(65)72-35-39(36-74-76(70,71)73-31-30-58(5,6)7)75-45(66)27-22-
24-29-57(4)28-23-21-25-40(48(67)53-32-41(61)52-34-43(63)64)55-50(69)47(38(3)60
)56-42(62)33-54-49(68)46(51)37(2)59;3-2(4,5)1(6)7/h37-40,46-47,59-60H,8-36,51H
2,1-7H3,(H6-,52,53,54,55,56,61,62,63,64,67,68,69,70,71);(H,6,7)/t37-,38-,39-,4
0+,46+,47+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NCMOYVMRHCOLKI-GCTIRREOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1224.64814435"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C52H96F3N8O19P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1225.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)
CCCCN(C)CCCCC(C(=O)NCC(=O)NCC(=O)O)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(C(C)O)N.C(=O)(
C(F)(F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
(=O)CCCCN(C)CCCC[C@@H](C(=O)NCC(=O)NCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=
O)[C@H]([C@@H](C)O)N.C(=O)(C(F)(F)F)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 401, 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 "1224.64814435"
}
},
count {
heavy-atom 83,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}