PC-Compounds ::= {
{
id {
id cid 44432593
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
7,
8,
9,
10,
10,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
33,
33,
33,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
49,
49,
49,
50,
50,
50,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
60,
60,
60,
62,
62,
62,
63,
63,
63,
64,
64,
64,
66,
66
},
aid2 {
32,
34,
40,
41,
47,
112,
48,
51,
59,
61,
65,
138,
65,
67,
139,
67,
27,
29,
32,
34,
36,
80,
31,
41,
82,
40,
45,
97,
44,
102,
103,
48,
49,
107,
51,
53,
114,
54,
59,
123,
56,
61,
129,
55,
68,
66,
136,
137,
68,
140,
141,
68,
142,
143,
28,
34,
69,
30,
70,
71,
30,
72,
73,
74,
75,
32,
33,
76,
35,
37,
77,
39,
78,
79,
38,
40,
81,
83,
84,
85,
42,
43,
86,
87,
88,
89,
44,
90,
91,
92,
93,
94,
95,
46,
96,
47,
48,
98,
99,
100,
101,
104,
105,
50,
51,
106,
52,
108,
109,
55,
110,
111,
59,
62,
113,
58,
61,
115,
116,
117,
57,
65,
118,
60,
119,
120,
64,
121,
122,
63,
124,
125,
126,
127,
128,
66,
130,
131,
67,
132,
133,
134,
135
},
order {
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
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,
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
}
},
stereo {
tetrahedral {
center 27,
above 14,
top 28,
bottom 34,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 16,
top 33,
bottom 32,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 31,
top 37,
bottom 35,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 15,
top 38,
bottom 40,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 18,
top 46,
bottom 41,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 17,
top 47,
bottom 48,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 19,
top 50,
bottom 51,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 20,
top 62,
bottom 59,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 21,
top 58,
bottom 61,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 22,
top 57,
bottom 65,
below 118,
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
},
conformers {
{
x {
{ 128542, 10, -4 },
{ 129965, 10, -4 },
{ 138626, 10, -4 },
{ 112794, 10, -4 },
{ 160632, 10, -4 },
{ 143312, 10, -4 },
{ 115991, 10, -4 },
{ 88671, 10, -4 },
{ 6135, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 5269, 10, -3 },
{ 7001, 10, -3 },
{ 1116, 10, -2 },
{ 121305, 10, -4 },
{ 124383, 10, -4 },
{ 160632, 10, -4 },
{ 127657, 10, -4 },
{ 133312, 10, -4 },
{ 105991, 10, -4 },
{ 78671, 10, -4 },
{ 5135, 10, -3 },
{ 102723, 10, -4 },
{ 25369, 10, -4 },
{ 89455, 10, -4 },
{ 105731, 10, -4 },
{ 112645, 10, -4 },
{ 10351, 10, -3 },
{ 101818, 10, -4 },
{ 96818, 10, -4 },
{ 116952, 10, -4 },
{ 119031, 10, -4 },
{ 107441, 10, -4 },
{ 121305, 10, -4 },
{ 105362, 10, -4 },
{ 129965, 10, -4 },
{ 10001, 10, -3 },
{ 129965, 10, -4 },
{ 95852, 10, -4 },
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{ 122304, 10, -4 },
{ 138626, 10, -4 },
{ 121305, 10, -4 },
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{ 151972, 10, -4 },
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{ 151972, 10, -4 },
{ 143312, 10, -4 },
{ 124651, 10, -4 },
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{ 115991, 10, -4 },
{ 115991, 10, -4 },
{ 97331, 10, -4 },
{ 7001, 10, -3 },
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{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 7001, 10, -3 },
{ 88671, 10, -4 },
{ 3403, 10, -3 },
{ 6135, 10, -3 },
{ 97331, 10, -4 },
{ 3403, 10, -3 },
{ 6135, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 6135, 10, -3 },
{ 99303, 10, -4 },
{ 117845, 10, -4 },
{ 106609, 10, -4 },
{ 98494, 10, -4 },
{ 96154, 10, -4 },
{ 103734, 10, -4 },
{ 9267, 10, -3 },
{ 91802, 10, -4 },
{ 115663, 10, -4 },
{ 10873, 10, -3 },
{ 106225, 10, -4 },
{ 111559, 10, -4 },
{ 126675, 10, -4 },
{ 124596, 10, -4 },
{ 13028, 10, -3 },
{ 104159, 10, -4 },
{ 95402, 10, -4 },
{ 95861, 10, -4 },
{ 135335, 10, -4 },
{ 93936, 10, -4 },
{ 89955, 10, -4 },
{ 97768, 10, -4 },
{ 141726, 10, -4 },
{ 143995, 10, -4 },
{ 135526, 10, -4 },
{ 124405, 10, -4 },
{ 115936, 10, -4 },
{ 118205, 10, -4 },
{ 134343, 10, -4 },
{ 166001, 10, -4 },
{ 151972, 10, -4 },
{ 141162, 10, -4 },
{ 145143, 10, -4 },
{ 13733, 10, -3 },
{ 132264, 10, -4 },
{ 12176, 10, -3 },
{ 149851, 10, -4 },
{ 145866, 10, -4 },
{ 130021, 10, -4 },
{ 138681, 10, -4 },
{ 126772, 10, -4 },
{ 130757, 10, -4 },
{ 114561, 10, -4 },
{ 109802, 10, -4 },
{ 160632, 10, -4 },
{ 1027, 10, -2 },
{ 11136, 10, -3 },
{ 7538, 10, -3 },
{ 112572, 10, -4 },
{ 118678, 10, -4 },
{ 48059, 10, -4 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 72131, 10, -4 },
{ 76116, 10, -4 },
{ 8404, 10, -3 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 103531, 10, -4 },
{ 97331, 10, -4 },
{ 91131, 10, -4 },
{ 5672, 10, -3 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 5923, 10, -3 },
{ 55244, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 2, 10, 0 },
{ 30739, 10, -4 },
{ 2, 10, 0 },
{ 5269, 10, -3 },
{ 85469, 10, -4 },
{ 87334, 10, -4 },
{ 111836, 10, -4 },
{ 103611, 10, -4 }
},
y {
{ -4834, 10, -3 },
{ -34794, 10, -4 },
{ -29794, 10, -4 },
{ -80775, 10, -4 },
{ 70206, 10, -4 },
{ 40206, 10, -4 },
{ 65206, 10, -4 },
{ 40206, 10, -4 },
{ 65206, 10, -4 },
{ 55206, 10, -4 },
{ 40206, 10, -4 },
{ 20206, 10, -4 },
{ 20206, 10, -4 },
{ -44739, 10, -4 },
{ -19794, 10, -4 },
{ -67903, 10, -4 },
{ 50206, 10, -4 },
{ -94157, 10, -4 },
{ 55206, 10, -4 },
{ 50206, 10, -4 },
{ 55206, 10, -4 },
{ 50206, 10, -4 },
{ 24072, 10, -4 },
{ 95206, 10, -4 },
{ 12939, 10, -4 },
{ 7015, 10, -4 },
{ -34794, 10, -4 },
{ -30727, 10, -4 },
{ -46818, 10, -4 },
{ -38158, 10, -4 },
{ -61212, 10, -4 },
{ -5143, 10, -3 },
{ -64302, 10, -4 },
{ -29794, 10, -4 },
{ -74084, 10, -4 },
{ -14794, 10, -4 },
{ -57611, 10, -4 },
{ -4794, 10, -4 },
{ -77174, 10, -4 },
{ -19794, 10, -4 },
{ -77685, 10, -4 },
{ 206, 10, -4 },
{ 206, 10, -4 },
{ -84376, 10, -4 },
{ 55206, 10, -4 },
{ -81286, 10, -4 },
{ 65206, 10, -4 },
{ 50206, 10, -4 },
{ 50206, 10, -4 },
{ 40206, 10, -4 },
{ 55206, 10, -4 },
{ 35206, 10, -4 },
{ 55206, 10, -4 },
{ 50206, 10, -4 },
{ 25809, 10, -4 },
{ 55206, 10, -4 },
{ 65206, 10, -4 },
{ 40206, 10, -4 },
{ 50206, 10, -4 },
{ 70206, 10, -4 },
{ 55206, 10, -4 },
{ 65206, 10, -4 },
{ 80206, 10, -4 },
{ 35206, 10, -4 },
{ 50206, 10, -4 },
{ 85206, 10, -4 },
{ 25206, 10, -4 },
{ 14675, 10, -4 },
{ -38171, 10, -4 },
{ -25357, 10, -4 },
{ -27082, 10, -4 },
{ -4934, 10, -3 },
{ -52715, 10, -4 },
{ -3355, 10, -3 },
{ -41802, 10, -4 },
{ -67276, 10, -4 },
{ -58238, 10, -4 },
{ -80223, 10, -4 },
{ -743, 10, -2 },
{ -16694, 10, -4 },
{ -11694, 10, -4 },
{ -65987, 10, -4 },
{ -53003, 10, -4 },
{ -53462, 10, -4 },
{ -62218, 10, -4 },
{ -7894, 10, -4 },
{ -71277, 10, -4 },
{ -7909, 10, -3 },
{ -8307, 10, -3 },
{ -5163, 10, -4 },
{ 3306, 10, -4 },
{ 5575, 10, -4 },
{ 5575, 10, -4 },
{ 3306, 10, -4 },
{ -5163, 10, -4 },
{ -88525, 10, -4 },
{ 47106, 10, -4 },
{ 49006, 10, -4 },
{ -87182, 10, -4 },
{ -7937, 10, -3 },
{ -75389, 10, -4 },
{ -98306, 10, -4 },
{ -96073, 10, -4 },
{ 71032, 10, -4 },
{ 6413, 10, -3 },
{ 47106, 10, -4 },
{ 58306, 10, -4 },
{ 3438, 10, -3 },
{ 41283, 10, -4 },
{ 41239, 10, -4 },
{ 35566, 10, -4 },
{ 76406, 10, -4 },
{ 58306, 10, -4 },
{ 47106, 10, -4 },
{ 47106, 10, -4 },
{ 19609, 10, -4 },
{ 24733, 10, -4 },
{ 58306, 10, -4 },
{ 6413, 10, -3 },
{ 71032, 10, -4 },
{ 3438, 10, -3 },
{ 41283, 10, -4 },
{ 58306, 10, -4 },
{ 71283, 10, -4 },
{ 6438, 10, -3 },
{ 65206, 10, -4 },
{ 71406, 10, -4 },
{ 65206, 10, -4 },
{ 47106, 10, -4 },
{ 7913, 10, -3 },
{ 86032, 10, -4 },
{ 41032, 10, -4 },
{ 3413, 10, -3 },
{ 86283, 10, -4 },
{ 7938, 10, -3 },
{ 98306, 10, -4 },
{ 98306, 10, -4 },
{ 52106, 10, -4 },
{ 14006, 10, -4 },
{ 17689, 10, -4 },
{ 7113, 10, -4 },
{ 8092, 10, -4 },
{ 1189, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
27,
31,
33,
36,
44,
45,
49,
53,
54,
56
},
aid2 {
34,
16,
37,
15,
18,
17,
19,
20,
21,
22
}
}
}
}
}
},
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 { 178, 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 16
},
{
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 14
},
{
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 31
},
{
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 '00000371F07FFC000000000000000000000000000001600000000000
00000000000000000000001E00100800000D28E18006030803C00200280001903C000000010000
00000081880000025016008020144000063600900001BC5F020A00000000000000000000000000
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 "(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-pentanoyl]pyrrol
idine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-
guanidino-pentanoyl]amino]propanoyl]amino]-4-carboxy-butanoyl]amino]hexanoic
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 "(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-methyl-1-oxopentyl]
-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxopr
opyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxopropyl]amino]-
4-carboxy-1-oxobutyl]amino]hexanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S<
/I>)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-c
arbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomet
hylideneamino)pentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]hexanoi
c acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]pyrroli
dine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(di
aminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino
]hexanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-methyl-pentanoyl]pyrr
olidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino
]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]propanoyl]amino]-5-oxidanyl-5
-oxidanylidene-pentanoyl]amino]hexanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-pentanoyl]prolyl
]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentan
oyl]amino]propanoyl]amino]-4-carboxy-butanoyl]amino]hexanoic 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/C42H75N13O13/c1-7-22(4)32(54-33(59)23(5)44)40(66)
55-19-11-14-29(55)38(64)53-31(21(2)3)39(65)52-28(20-56)37(63)50-25(13-10-18-47
-42(45)46)35(61)48-24(6)34(60)49-26(15-16-30(57)58)36(62)51-27(41(67)68)12-8-9
-17-43/h21-29,31-32,56H,7-20,43-44H2,1-6H3,(H,48,61)(H,49,60)(H,50,63)(H,51,62
)(H,52,65)(H,53,64)(H,54,59)(H,57,58)(H,67,68)(H4,45,46,47)/t22-,23-,24-,25-,2
6-,27-,28-,29-,31-,32-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZXDSKPHOXNVNIL-OMIIJPDDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -77, 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 "969.56072950"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C42H75N13O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "970.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)C(C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCCN=
C(N)N)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(C)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N
[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[
C@@H](CCCCN)C(=O)O)NC(=O)[C@H](C)N"
},
{
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 { 435, 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 "969.56072950"
}
},
count {
heavy-atom 68,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}