PC-Compounds ::= {
{
id {
id cid 45479427
},
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
},
element {
o,
o,
o,
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,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
9,
10,
11,
12,
13,
13,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
22,
23,
23,
23,
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,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
43,
44,
44,
45,
45,
46,
47,
47,
49,
50,
50,
51,
51,
52,
52,
52,
53,
55,
56,
56,
57,
57,
57,
59,
59,
59,
60,
60,
60,
61,
61,
62,
62,
62,
64,
64,
64,
65,
65,
65,
66,
66,
66,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
73,
73,
73,
74,
74,
74,
76,
76,
76,
79,
79,
79,
80,
80,
81,
81,
81,
82,
82,
84,
84,
84,
85,
85,
85,
86,
86,
88,
88,
89,
89,
91,
91,
92,
92,
92,
93,
93,
93,
95,
96
},
aid2 {
48,
53,
116,
54,
118,
55,
56,
123,
58,
63,
67,
167,
67,
75,
77,
78,
82,
174,
83,
86,
175,
89,
176,
87,
90,
37,
179,
38,
180,
95,
96,
41,
42,
45,
42,
44,
103,
46,
55,
106,
48,
52,
107,
58,
60,
117,
63,
68,
129,
61,
130,
131,
65,
77,
141,
71,
75,
146,
69,
78,
147,
79,
83,
158,
80,
90,
160,
85,
87,
163,
72,
94,
88,
95,
91,
96,
94,
181,
182,
94,
183,
184,
43,
48,
97,
46,
98,
44,
99,
100,
101,
102,
47,
50,
49,
49,
51,
104,
53,
105,
54,
108,
56,
58,
109,
54,
57,
110,
111,
59,
112,
113,
61,
114,
115,
62,
63,
119,
67,
120,
64,
121,
122,
72,
124,
125,
66,
75,
126,
70,
127,
128,
78,
82,
132,
74,
77,
133,
73,
134,
135,
76,
83,
136,
137,
138,
80,
139,
140,
81,
142,
143,
84,
144,
145,
86,
87,
148,
149,
150,
88,
151,
152,
155,
156,
91,
153,
154,
89,
90,
157,
92,
159,
161,
162,
93,
164,
165,
166,
168,
169,
170,
171,
172,
173,
177,
178
},
order {
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
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,
double,
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,
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
}
},
stereo {
tetrahedral {
center 41,
above 23,
top 43,
bottom 48,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 23,
top 24,
bottom 46,
below 98,
parity any,
type tetrahedral
},
tetrahedral {
center 52,
above 26,
top 56,
bottom 58,
below 109,
parity any,
type tetrahedral
},
tetrahedral {
center 60,
above 27,
top 62,
bottom 63,
below 119,
parity any,
type tetrahedral
},
tetrahedral {
center 61,
above 29,
top 59,
bottom 67,
below 120,
parity any,
type tetrahedral
},
tetrahedral {
center 65,
above 30,
top 66,
bottom 75,
below 126,
parity any,
type tetrahedral
},
tetrahedral {
center 68,
above 28,
top 78,
bottom 82,
below 132,
parity any,
type tetrahedral
},
tetrahedral {
center 69,
above 32,
top 74,
bottom 77,
below 133,
parity any,
type tetrahedral
},
tetrahedral {
center 71,
above 31,
top 76,
bottom 83,
below 136,
parity any,
type tetrahedral
},
tetrahedral {
center 79,
above 33,
top 86,
bottom 87,
below 148,
parity any,
type tetrahedral
},
tetrahedral {
center 85,
above 35,
top 89,
bottom 90,
below 157,
parity any,
type tetrahedral
},
tetrahedral {
center 86,
above 15,
top 79,
bottom 92,
below 159,
parity any,
type tetrahedral
},
tetrahedral {
center 89,
above 16,
top 85,
bottom 93,
below 164,
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
},
conformers {
{
x {
{ 68777, 10, -4 },
{ 51229, 10, -4 },
{ 3349, 10, -3 },
{ 4269, 10, -3 },
{ 77148, 10, -4 },
{ 1033, 10, -2 },
{ 94236, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 119579, 10, -4 },
{ 119694, 10, -4 },
{ 128759, 10, -4 },
{ 102606, 10, -4 },
{ 110514, 10, -4 },
{ 118885, 10, -4 },
{ 136667, 10, -4 },
{ 136204, 10, -4 },
{ 162472, 10, -4 },
{ 16305, 10, -3 },
{ 84593, 10, -4 },
{ 180485, 10, -4 },
{ 67389, 10, -4 },
{ 68671, 10, -4 },
{ 7761, 10, -3 },
{ 6001, 10, -3 },
{ 86096, 10, -4 },
{ 94467, 10, -4 },
{ 111555, 10, -4 },
{ 5135, 10, -3 },
{ 137014, 10, -4 },
{ 128065, 10, -4 },
{ 119926, 10, -4 },
{ 127834, 10, -4 },
{ 153986, 10, -4 },
{ 145037, 10, -4 },
{ 137707, 10, -4 },
{ 163166, 10, -4 },
{ 84709, 10, -4 },
{ 155027, 10, -4 },
{ 146541, 10, -4 },
{ 7761, 10, -3 },
{ 68671, 10, -4 },
{ 86671, 10, -4 },
{ 86671, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 77494, 10, -4 },
{ 5135, 10, -3 },
{ 60171, 10, -4 },
{ 4225, 10, -3 },
{ 85981, 10, -4 },
{ 51191, 10, -4 },
{ 4217, 10, -3 },
{ 5135, 10, -3 },
{ 77263, 10, -4 },
{ 5135, 10, -3 },
{ 94582, 10, -4 },
{ 4269, 10, -3 },
{ 103069, 10, -4 },
{ 4269, 10, -3 },
{ 111786, 10, -4 },
{ 102953, 10, -4 },
{ 120388, 10, -4 },
{ 136898, 10, -4 },
{ 1455, 10, -2 },
{ 3403, 10, -3 },
{ 111439, 10, -4 },
{ 128527, 10, -4 },
{ 154217, 10, -4 },
{ 119347, 10, -4 },
{ 129106, 10, -4 },
{ 162819, 10, -4 },
{ 137245, 10, -4 },
{ 12818, 10, -3 },
{ 110745, 10, -4 },
{ 128412, 10, -4 },
{ 120041, 10, -4 },
{ 127718, 10, -4 },
{ 162704, 10, -4 },
{ 145847, 10, -4 },
{ 102722, 10, -4 },
{ 119232, 10, -4 },
{ 102028, 10, -4 },
{ 145153, 10, -4 },
{ 119, 10, -1 },
{ 13632, 10, -3 },
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{ 136551, 10, -4 },
{ 15387, 10, -3 },
{ 93426, 10, -4 },
{ 110399, 10, -4 },
{ 136435, 10, -4 },
{ 146425, 10, -4 },
{ 171884, 10, -4 },
{ 76107, 10, -4 },
{ 72199, 10, -4 },
{ 68623, 10, -4 },
{ 92779, 10, -4 },
{ 88761, 10, -4 },
{ 88761, 10, -4 },
{ 92779, 10, -4 },
{ 77538, 10, -4 },
{ 45981, 10, -4 },
{ 65576, 10, -4 },
{ 6538, 10, -3 },
{ 91501, 10, -4 },
{ 36917, 10, -4 },
{ 91386, 10, -4 },
{ 71145, 10, -4 },
{ 7521, 10, -3 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 45872, 10, -4 },
{ 89062, 10, -4 },
{ 28133, 10, -4 },
{ 97664, 10, -4 },
{ 48059, 10, -4 },
{ 107856, 10, -4 },
{ 115826, 10, -4 },
{ 71743, 10, -4 },
{ 124318, 10, -4 },
{ 116348, 10, -4 },
{ 131565, 10, -4 },
{ 14943, 10, -3 },
{ 14146, 10, -3 },
{ 11696, 10, -3 },
{ 5672, 10, -3 },
{ 5135, 10, -3 },
{ 116844, 10, -4 },
{ 123123, 10, -4 },
{ 150287, 10, -4 },
{ 158257, 10, -4 },
{ 119419, 10, -4 },
{ 125175, 10, -4 },
{ 133145, 10, -4 },
{ 165007, 10, -4 },
{ 168912, 10, -4 },
{ 142418, 10, -4 },
{ 133315, 10, -4 },
{ 141285, 10, -4 },
{ 106815, 10, -4 },
{ 114785, 10, -4 },
{ 13347, 10, -3 },
{ 114521, 10, -4 },
{ 122385, 10, -4 },
{ 168821, 10, -4 },
{ 164757, 10, -4 },
{ 149777, 10, -4 },
{ 141807, 10, -4 },
{ 105958, 10, -4 },
{ 97988, 10, -4 },
{ 96604, 10, -4 },
{ 100669, 10, -4 },
{ 150486, 10, -4 },
{ 127905, 10, -4 },
{ 124334, 10, -4 },
{ 148653, 10, -4 },
{ 150634, 10, -4 },
{ 158604, 10, -4 },
{ 15037, 10, -3 },
{ 130351, 10, -4 },
{ 89496, 10, -4 },
{ 97466, 10, -4 },
{ 2, 10, 0 },
{ 107237, 10, -4 },
{ 105065, 10, -4 },
{ 11356, 10, -3 },
{ 142635, 10, -4 },
{ 136364, 10, -4 },
{ 130236, 10, -4 },
{ 97201, 10, -4 },
{ 11348, 10, -3 },
{ 142072, 10, -4 },
{ 171955, 10, -4 },
{ 76178, 10, -4 },
{ 168384, 10, -4 },
{ 79188, 10, -4 },
{ 160432, 10, -4 },
{ 154955, 10, -4 },
{ 151945, 10, -4 },
{ 141207, 10, -4 }
},
y {
{ -36691, 10, -4 },
{ -26244, 10, -4 },
{ -36486, 10, -4 },
{ -81937, 10, -4 },
{ -11593, 10, -4 },
{ -26291, 10, -4 },
{ 8606, 10, -4 },
{ -111937, 10, -4 },
{ -126937, 10, -4 },
{ 63903, 10, -4 },
{ 53904, 10, -4 },
{ 19006, 10, -4 },
{ 33705, 10, -4 },
{ 988, 10, -2 },
{ 123899, 10, -4 },
{ 84102, 10, -4 },
{ 124099, 10, -4 },
{ 99401, 10, -4 },
{ 49405, 10, -4 },
{ 935, 10, -2 },
{ 39606, 10, -4 },
{ 83301, 10, -4 },
{ -56937, 10, -4 },
{ -72283, 10, -4 },
{ -81937, 10, -4 },
{ -36491, 10, -4 },
{ -11392, 10, -4 },
{ 8807, 10, -4 },
{ -116937, 10, -4 },
{ 54104, 10, -4 },
{ 79002, 10, -4 },
{ 33905, 10, -4 },
{ 99001, 10, -4 },
{ 84302, 10, -4 },
{ 1092, 10, -2 },
{ -5892, 10, -4 },
{ 39405, 10, -4 },
{ 83501, 10, -4 },
{ -5692, 10, -4 },
{ -20791, 10, -4 },
{ -5159, 10, -3 },
{ -66937, 10, -4 },
{ -56729, 10, -4 },
{ -67145, 10, -4 },
{ -51937, 10, -4 },
{ -71937, 10, -4 },
{ -56937, 10, -4 },
{ -41591, 10, -4 },
{ -66937, 10, -4 },
{ -41522, 10, -4 },
{ -51868, 10, -4 },
{ -26492, 10, -4 },
{ -36244, 10, -4 },
{ -41452, 10, -4 },
{ -86937, 10, -4 },
{ -21592, 10, -4 },
{ -96937, 10, -4 },
{ -21392, 10, -4 },
{ -101937, 10, -4 },
{ -6293, 10, -4 },
{ -111937, 10, -4 },
{ -11192, 10, -4 },
{ 3707, 10, -4 },
{ -6092, 10, -4 },
{ 64103, 10, -4 },
{ 69203, 10, -4 },
{ -116937, 10, -4 },
{ 18806, 10, -4 },
{ 39005, 10, -4 },
{ 64304, 10, -4 },
{ 83902, 10, -4 },
{ -10992, 10, -4 },
{ 69403, 10, -4 },
{ 34105, 10, -4 },
{ 69003, 10, -4 },
{ 78802, 10, -4 },
{ 49004, 10, -4 },
{ 23906, 10, -4 },
{ 109, 10, -1 },
{ 79403, 10, -4 },
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{ 78602, 10, -4 },
{ 1088, 10, -2 },
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{ 78401, 10, -4 },
{ -48563, 10, -4 },
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{ -57789, 10, -4 },
{ -50892, 10, -4 },
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{ -85037, 10, -4 },
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{ -29529, 10, -4 },
{ -20586, 10, -4 },
{ -27442, 10, -4 },
{ -102763, 10, -4 },
{ -9586, 10, -3 },
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{ 2931, 10, -3 },
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{ 44, 10, -1 },
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{ 17855, 10, -4 },
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{ 508, 10, -4 },
{ -23829, 10, -4 },
{ -23953, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
41,
42,
45,
45,
47,
50,
51,
52,
53,
60,
61,
65,
68,
69,
71,
79,
85,
86,
89
},
aid2 {
48,
46,
47,
50,
51,
53,
54,
56,
54,
62,
29,
30,
82,
74,
76,
87,
90,
15,
16
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 277, 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 26
},
{
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 23
},
{
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 31
},
{
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 '00000371F07FFE000000000000000000000000000000000000003C40
80000000000000810000001E00140800000C3CE1980633CE83D00200A80225D2FC008200012122
002088818EEC888B7636C2D1B39470096EF61BD9D827BCDF130E20400102000240004080020400
048000000000000000'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 "2-amino-5-[[(1S)-1-[[2-[[1-[[2-[[4-[formyl(hydroxy)amino]-
1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetrao
xo-1,4,7,10-tetrazacyclohexadec-12-yl]carbamoyl]butyl]amino]-1-(hydroxymethyl)
-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl
]carbamoyl]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]
amino]-5-oxo-pentanoic acid"
},
{
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 "2-amino-5-[[(1S)-1-[[[1-[[5-(diaminomethylideneamino)-1-[[
1-[[5-[formyl(hydroxy)amino]-1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-
hydroxyethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-ox
opentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-
3-hydroxy-1-oxopropan-2-yl]amino]-oxomethyl]-8,9-dihydroxy-2,3,4,4a-tetrahydro
-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-5-oxopentanoic acid"
},
{
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 "2-amino-5-[[(1S)-1-[[1-[[5-(diaminomethylideneamino
)-1-[[1-[[5-[formyl(hydroxy)amino]-1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-
bis(1-hydroxyethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino
]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]a
mino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-2,3,4,4a-tetr
ahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-5-oxopentanoic acid"
},
{
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 "2-amino-5-[[(1S)-1-[[1-[[5-(diaminomethylideneamino)-1-[[1
-[[5-[formyl(hydroxy)amino]-1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-h
ydroxyethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxo
pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3
-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyri
mido[1,2-a]quinolin-5-yl]amino]-5-oxopentanoic acid"
},
{
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 "2-azanyl-5-[[(1S)-1-[[1-[[5-[bis(azanyl)methylideneamino]-
1-[[1-[[1-[[3,6-bis(1-hydroxyethyl)-9-[3-[methanoyl(oxidanyl)amino]propyl]-2,5
,8,11-tetrakis(oxidanylidene)-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-5-[met
hanoyl(oxidanyl)amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidany
lidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxid
anylidene-propan-2-yl]carbamoyl]-8,9-bis(oxidanyl)-2,3,4,4a-tetrahydro-1H-pyri
mido[1,2-a]quinolin-5-yl]amino]-5-oxidanylidene-pentanoic acid"
},
{
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 "2-amino-5-[[(1S)-1-[[2-[[1-[[2-[[4-[formyl(hydroxy)amino]-
1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetrak
eto-1,4,7,10-tetrazacyclohexadec-12-yl]carbamoyl]butyl]amino]-2-keto-1-methylo
l-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]
-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-5-ke
to-valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C56H88N18O22/c1-27(79)43-53(91)61-15-4-3-8-31(46(
84)65-34(11-7-19-73(96)26-78)49(87)70-44(28(2)80)54(92)71-43)64-47(85)33(10-6-
18-72(95)25-77)67-50(88)36(23-75)68-48(86)32(9-5-16-62-56(58)59)66-51(89)37(24
-76)69-52(90)38-14-17-60-45-35(63-42(83)13-12-30(57)55(93)94)20-29-21-40(81)41
(82)22-39(29)74(38)45/h20-22,25-28,30-34,36-38,43-45,60,75-76,79-82,95-96H,3-1
9,23-24,57H2,1-2H3,(H,61,91)(H,63,83)(H,64,85)(H,65,84)(H,66,89)(H,67,88)(H,68
,86)(H,69,90)(H,70,87)(H,71,92)(H,93,94)(H4,58,59,62)/t27?,28?,30?,31?,32?,33?
,34?,36?,37?,38-,43?,44?,45?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QIRRYPHVUMPBDX-UARRTFJPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -97, 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 "1364.63205651"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C56H88N18O22"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1365.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN(C=O)O)NC(=O)
C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C2CCNC3N2C4=CC(=C(
C=C4C=C3NC(=O)CCC(C(=O)O)N)O)O)C(C)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN(C=O)O)NC(=O)
C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)[C@@H]2CCNC3N2C4=C
C(=C(C=C4C=C3NC(=O)CCC(C(=O)O)N)O)O)C(C)O)O"
},
{
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 { 636, 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 "1364.63205651"
}
},
count {
heavy-atom 96,
atom-chiral 13,
atom-chiral-def 1,
atom-chiral-undef 12,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}