PC-Compounds ::= {
{
id {
id cid 44432595
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
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,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
37,
37,
37,
39,
40,
40,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
59,
59,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64,
66,
66,
66,
68,
68,
68,
70,
70
},
aid2 {
36,
38,
39,
41,
48,
52,
53,
60,
133,
58,
65,
140,
65,
67,
141,
67,
27,
30,
36,
31,
35,
39,
38,
42,
89,
33,
52,
92,
41,
47,
99,
40,
53,
100,
48,
51,
114,
58,
63,
124,
57,
129,
130,
59,
69,
69,
142,
143,
69,
144,
145,
70,
146,
147,
28,
38,
71,
29,
72,
73,
30,
74,
75,
76,
77,
32,
41,
78,
34,
79,
80,
36,
37,
83,
35,
81,
82,
84,
85,
43,
45,
86,
40,
46,
87,
44,
48,
88,
50,
90,
91,
54,
55,
93,
94,
95,
96,
49,
97,
98,
56,
58,
101,
59,
102,
103,
104,
105,
106,
53,
60,
107,
57,
108,
109,
110,
111,
112,
113,
61,
115,
116,
62,
117,
118,
119,
120,
121,
65,
122,
123,
125,
126,
127,
64,
67,
128,
66,
131,
132,
68,
134,
135,
70,
136,
137,
138,
139
},
order {
double,
double,
double,
double,
double,
double,
double,
single,
single,
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 27,
above 14,
top 28,
bottom 38,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 15,
top 32,
bottom 41,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 17,
top 37,
bottom 36,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 33,
top 45,
bottom 43,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 19,
top 46,
bottom 39,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 16,
top 44,
bottom 48,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 18,
top 56,
bottom 58,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 20,
top 60,
bottom 53,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 22,
top 62,
bottom 52,
below 117,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 21,
top 64,
bottom 67,
below 128,
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
},
conformers {
{
x {
{ 81209, 10, -4 },
{ 79785, 10, -4 },
{ 80094, 10, -4 },
{ 87331, 10, -4 },
{ 64037, 10, -4 },
{ 72549, 10, -4 },
{ 95842, 10, -4 },
{ 61958, 10, -4 },
{ 6135, 10, -3 },
{ 5269, 10, -3 },
{ 7001, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 63889, 10, -4 },
{ 97036, 10, -4 },
{ 68196, 10, -4 },
{ 81209, 10, -4 },
{ 78671, 10, -4 },
{ 84253, 10, -4 },
{ 80979, 10, -4 },
{ 5135, 10, -3 },
{ 89869, 10, -4 },
{ 114863, 10, -4 },
{ 126453, 10, -4 },
{ 131805, 10, -4 },
{ 25369, 10, -4 },
{ 62843, 10, -4 },
{ 53062, 10, -4 },
{ 48062, 10, -4 },
{ 54753, 10, -4 },
{ 95991, 10, -4 },
{ 105127, 10, -4 },
{ 72549, 10, -4 },
{ 111818, 10, -4 },
{ 106818, 10, -4 },
{ 72549, 10, -4 },
{ 63889, 10, -4 },
{ 70275, 10, -4 },
{ 89605, 10, -4 },
{ 91684, 10, -4 },
{ 87331, 10, -4 },
{ 75627, 10, -4 },
{ 63889, 10, -4 },
{ 85138, 10, -4 },
{ 55228, 10, -4 },
{ 101195, 10, -4 },
{ 7001, 10, -3 },
{ 73548, 10, -4 },
{ 103274, 10, -4 },
{ 55228, 10, -4 },
{ 789, 10, -2 },
{ 81209, 10, -4 },
{ 86332, 10, -4 },
{ 87217, 10, -4 },
{ 92569, 10, -4 },
{ 7001, 10, -3 },
{ 89869, 10, -4 },
{ 6135, 10, -3 },
{ 112784, 10, -4 },
{ 6939, 10, -3 },
{ 6135, 10, -3 },
{ 9853, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 6135, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 124374, 10, -4 },
{ 25369, 10, -4 },
{ 68632, 10, -4 },
{ 47398, 10, -4 },
{ 54978, 10, -4 },
{ 43913, 10, -4 },
{ 43046, 10, -4 },
{ 57853, 10, -4 },
{ 49737, 10, -4 },
{ 90791, 10, -4 },
{ 102027, 10, -4 },
{ 110142, 10, -4 },
{ 115967, 10, -4 },
{ 116834, 10, -4 },
{ 72549, 10, -4 },
{ 112482, 10, -4 },
{ 104902, 10, -4 },
{ 63889, 10, -4 },
{ 92973, 10, -4 },
{ 6973, 10, -3 },
{ 62299, 10, -4 },
{ 69994, 10, -4 },
{ 66009, 10, -4 },
{ 86578, 10, -4 },
{ 83849, 10, -4 },
{ 52128, 10, -4 },
{ 49859, 10, -4 },
{ 58328, 10, -4 },
{ 102058, 10, -4 },
{ 107391, 10, -4 },
{ 78671, 10, -4 },
{ 78356, 10, -4 },
{ 7538, 10, -3 },
{ 102411, 10, -4 },
{ 97078, 10, -4 },
{ 58328, 10, -4 },
{ 49859, 10, -4 },
{ 52128, 10, -4 },
{ 84797, 10, -4 },
{ 93281, 10, -4 },
{ 88506, 10, -4 },
{ 81152, 10, -4 },
{ 8842, 10, -3 },
{ 97177, 10, -4 },
{ 96718, 10, -4 },
{ 86876, 10, -4 },
{ 72131, 10, -4 },
{ 76116, 10, -4 },
{ 95239, 10, -4 },
{ 113647, 10, -4 },
{ 118981, 10, -4 },
{ 64504, 10, -4 },
{ 723, 10, -2 },
{ 5923, 10, -3 },
{ 55244, 10, -4 },
{ 5672, 10, -3 },
{ 9543, 10, -3 },
{ 103899, 10, -4 },
{ 10163, 10, -3 },
{ 48059, 10, -4 },
{ 95239, 10, -4 },
{ 845, 10, -2 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 56062, 10, -4 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 5269, 10, -3 },
{ 2, 10, 0 },
{ 13235, 10, -3 },
{ 121846, 10, -4 },
{ 137702, 10, -4 },
{ 130516, 10, -4 },
{ 2, 10, 0 },
{ 30739, 10, -4 }
},
y {
{ 51023, 10, -4 },
{ 37476, 10, -4 },
{ -44376, 10, -4 },
{ -72923, 10, -4 },
{ 5042, 10, -4 },
{ 86023, 10, -4 },
{ -11942, 10, -4 },
{ -474, 10, -3 },
{ -47923, 10, -4 },
{ -92923, 10, -4 },
{ -92923, 10, -4 },
{ -57923, 10, -4 },
{ -72923, 10, -4 },
{ 51023, 10, -4 },
{ -47978, 10, -4 },
{ 24605, 10, -4 },
{ 71023, 10, -4 },
{ -57923, 10, -4 },
{ -24814, 10, -4 },
{ 1441, 10, -4 },
{ -62923, 10, -4 },
{ 96023, 10, -4 },
{ -5762, 10, -4 },
{ 711, 10, -3 },
{ -9363, 10, -4 },
{ -17923, 10, -4 },
{ 41078, 10, -4 },
{ 38998, 10, -4 },
{ 47659, 10, -4 },
{ 5509, 10, -3 },
{ -57923, 10, -4 },
{ -6199, 10, -3 },
{ 66023, 10, -4 },
{ -54559, 10, -4 },
{ -45898, 10, -4 },
{ 56023, 10, -4 },
{ 71023, 10, -4 },
{ 34386, 10, -4 },
{ -41286, 10, -4 },
{ -31505, 10, -4 },
{ -62923, 10, -4 },
{ 17914, 10, -4 },
{ 81023, 10, -4 },
{ 21004, 10, -4 },
{ 66023, 10, -4 },
{ -28415, 10, -4 },
{ -62923, 10, -4 },
{ 8132, 10, -4 },
{ -18633, 10, -4 },
{ 86023, 10, -4 },
{ -8341, 10, -4 },
{ 81023, 10, -4 },
{ -15032, 10, -4 },
{ 30785, 10, -4 },
{ 14312, 10, -4 },
{ -72923, 10, -4 },
{ 86023, 10, -4 },
{ -57923, 10, -4 },
{ -15543, 10, -4 },
{ -11431, 10, -4 },
{ -77923, 10, -4 },
{ 81023, 10, -4 },
{ -57923, 10, -4 },
{ -47923, 10, -4 },
{ -87923, 10, -4 },
{ -42923, 10, -4 },
{ -62923, 10, -4 },
{ -32923, 10, -4 },
{ -2671, 10, -4 },
{ -27923, 10, -4 },
{ 433, 10, -2 },
{ 36477, 10, -4 },
{ 33102, 10, -4 },
{ 52266, 10, -4 },
{ 44014, 10, -4 },
{ 6046, 10, -3 },
{ 58734, 10, -4 },
{ -54546, 10, -4 },
{ -6736, 10, -3 },
{ -65634, 10, -4 },
{ -59166, 10, -4 },
{ -50914, 10, -4 },
{ 72223, 10, -4 },
{ -43377, 10, -4 },
{ -40002, 10, -4 },
{ 64823, 10, -4 },
{ -2544, 10, -3 },
{ 15998, 10, -4 },
{ 22689, 10, -4 },
{ 79946, 10, -4 },
{ 86849, 10, -4 },
{ 67923, 10, -4 },
{ 14939, 10, -4 },
{ 71392, 10, -4 },
{ 62923, 10, -4 },
{ 60653, 10, -4 },
{ -34554, 10, -4 },
{ -28631, 10, -4 },
{ -51723, 10, -4 },
{ -26729, 10, -4 },
{ -66023, 10, -4 },
{ -12494, 10, -4 },
{ -18417, 10, -4 },
{ 91392, 10, -4 },
{ 89123, 10, -4 },
{ 80654, 10, -4 },
{ -6425, 10, -4 },
{ 29496, 10, -4 },
{ 3685, 10, -3 },
{ 32074, 10, -4 },
{ 9705, 10, -4 },
{ 10164, 10, -4 },
{ 1892, 10, -3 },
{ 3357, 10, -4 },
{ -78749, 10, -4 },
{ -71846, 10, -4 },
{ 89123, 10, -4 },
{ -21683, 10, -4 },
{ -15759, 10, -4 },
{ -15248, 10, -4 },
{ -16905, 10, -4 },
{ -72097, 10, -4 },
{ -78999, 10, -4 },
{ -66023, 10, -4 },
{ 75654, 10, -4 },
{ 77923, 10, -4 },
{ 86392, 10, -4 },
{ -54823, 10, -4 },
{ 99123, 10, -4 },
{ 99123, 10, -4 },
{ -48999, 10, -4 },
{ -42097, 10, -4 },
{ -6656, 10, -4 },
{ -41846, 10, -4 },
{ -48749, 10, -4 },
{ -33999, 10, -4 },
{ -27097, 10, -4 },
{ -26846, 10, -4 },
{ -33749, 10, -4 },
{ -99123, 10, -4 },
{ -61023, 10, -4 },
{ 9026, 10, -4 },
{ 11259, 10, -4 },
{ -7447, 10, -4 },
{ -15427, 10, -4 },
{ -14823, 10, -4 },
{ -14823, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
27,
31,
33,
37,
40,
42,
47,
51,
57,
63
},
aid2 {
38,
41,
17,
45,
19,
16,
18,
20,
22,
21
}
}
}
}
}
},
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 { 187, 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 13
},
{
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 30
},
{
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 '00000371F07FFC00000000000000000000000000000162C000000000
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)-1-[(2S)-2-[[(2S)-2-[[(2S)-2
-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-pentanoyl]pyrroli
dine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-g
uanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxy-butanoyl]amino]hexa
noic 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)-1-[(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]-2-pyrrolidinyl]-oxomethyl
]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)-1-[(2<
I>S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-ca
rbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminometh
ylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]h
exanoic 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)-1-[(2S)-2-[[(2S)-2-[[(2S)-2
-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]pyrrolid
ine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(dia
minomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]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)-1-[(2S)-2-[[(2S)-2-[[(2S)-
2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-methyl-pentanoyl]pyrro
lidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]
-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxi
danyl-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)-1-[(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-pentano
yl]prolyl]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/C44H77N13O13/c1-6-24(4)34(55-35(61)25(5)46)42(68)
57-21-11-15-31(57)39(65)54-33(23(2)3)40(66)53-29(22-58)37(63)51-27(13-9-19-49-
44(47)48)41(67)56-20-10-14-30(56)38(64)50-26(16-17-32(59)60)36(62)52-28(43(69)
70)12-7-8-18-45/h23-31,33-34,58H,6-22,45-46H2,1-5H3,(H,50,64)(H,51,63)(H,52,62
)(H,53,66)(H,54,65)(H,55,61)(H,59,60)(H,69,70)(H4,47,48,49)/t24-,25-,26-,27-,2
8-,29-,30-,31-,33-,34-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XZFMDSSNTHWBFP-BBCPKTBMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -74, 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 "995.57637956"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C44H77N13O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "996.2"
},
{
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)N2CCCC2C(=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)N2CCC[C@H]2C(=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 { 427, 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 "995.57637956"
}
},
count {
heavy-atom 70,
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
}
}
}