PC-Compounds ::= {
{
id {
id cid 71524448
},
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
},
element {
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
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,
23,
24,
24,
24,
25,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
30,
31,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
38,
38,
38,
39,
39,
39,
40,
40,
40,
42,
42,
43,
43,
44,
44,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
49,
49,
52,
52,
52,
54,
54,
55,
55,
58,
58,
58,
59,
59,
60,
60,
61,
62,
63,
64,
65,
65,
66,
66,
67,
67,
68,
68,
69,
69,
70,
70,
71,
71,
72,
72,
73,
73,
74,
75,
76,
76,
77,
77,
78
},
aid2 {
36,
37,
41,
45,
50,
53,
24,
37,
94,
28,
36,
95,
29,
45,
102,
41,
46,
109,
42,
51,
43,
56,
44,
57,
47,
53,
116,
50,
52,
118,
51,
121,
122,
51,
123,
124,
56,
127,
128,
56,
129,
130,
57,
131,
132,
57,
133,
134,
61,
63,
135,
62,
64,
136,
26,
27,
36,
26,
27,
38,
79,
80,
81,
82,
83,
32,
33,
41,
34,
35,
37,
32,
33,
39,
84,
34,
35,
40,
85,
86,
87,
88,
89,
90,
91,
92,
93,
42,
96,
97,
43,
98,
99,
44,
100,
101,
103,
104,
105,
106,
107,
108,
47,
48,
50,
110,
49,
111,
54,
112,
113,
55,
114,
115,
53,
58,
117,
59,
61,
60,
62,
65,
119,
120,
63,
66,
64,
67,
125,
126,
68,
69,
72,
73,
70,
137,
71,
138,
74,
139,
75,
140,
74,
141,
75,
142,
76,
143,
77,
144,
145,
146,
78,
147,
78,
148,
149
},
order {
double,
double,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 46,
above 10,
top 48,
bottom 50,
below 110,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 14,
top 49,
bottom 45,
below 111,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 15,
top 58,
bottom 53,
below 117,
parity counterclockwise,
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
},
conformers {
{
x {
{ 91949, 10, -4 },
{ 10061, 10, -3 },
{ 83289, 10, -4 },
{ 10061, 10, -3 },
{ 83289, 10, -4 },
{ 91949, 10, -4 },
{ 10927, 10, -3 },
{ 83289, 10, -4 },
{ 11793, 10, -3 },
{ 65968, 10, -4 },
{ 10927, 10, -3 },
{ 45061, 10, -4 },
{ 156158, 10, -4 },
{ 10061, 10, -3 },
{ 74629, 10, -4 },
{ 11793, 10, -3 },
{ 12659, 10, -3 },
{ 364, 10, -2 },
{ 53721, 10, -4 },
{ 173479, 10, -4 },
{ 164818, 10, -4 },
{ 37899, 10, -4 },
{ 11293, 10, -3 },
{ 10061, 10, -3 },
{ 10061, 10, -3 },
{ 107681, 10, -4 },
{ 93538, 10, -4 },
{ 74629, 10, -4 },
{ 11793, 10, -3 },
{ 62381, 10, -4 },
{ 130177, 10, -4 },
{ 72041, 10, -4 },
{ 6497, 10, -3 },
{ 127589, 10, -4 },
{ 120518, 10, -4 },
{ 91949, 10, -4 },
{ 10927, 10, -3 },
{ 10061, 10, -3 },
{ 53721, 10, -4 },
{ 138838, 10, -4 },
{ 74629, 10, -4 },
{ 10927, 10, -3 },
{ 53721, 10, -4 },
{ 147498, 10, -4 },
{ 10927, 10, -3 },
{ 65968, 10, -4 },
{ 10927, 10, -3 },
{ 57308, 10, -4 },
{ 11793, 10, -3 },
{ 74629, 10, -4 },
{ 11793, 10, -3 },
{ 83289, 10, -4 },
{ 91949, 10, -4 },
{ 48648, 10, -4 },
{ 11793, 10, -3 },
{ 45061, 10, -4 },
{ 164818, 10, -4 },
{ 83289, 10, -4 },
{ 3957, 10, -3 },
{ 125977, 10, -4 },
{ 47617, 10, -4 },
{ 109883, 10, -4 },
{ 32892, 10, -4 },
{ 122871, 10, -4 },
{ 74629, 10, -4 },
{ 36464, 10, -4 },
{ 135762, 10, -4 },
{ 23107, 10, -4 },
{ 129549, 10, -4 },
{ 26678, 10, -4 },
{ 142441, 10, -4 },
{ 65968, 10, -4 },
{ 74629, 10, -4 },
{ 2, 10, 0 },
{ 139334, 10, -4 },
{ 57308, 10, -4 },
{ 65968, 10, -4 },
{ 57308, 10, -4 },
{ 94881, 10, -4 },
{ 112065, 10, -4 },
{ 112065, 10, -4 },
{ 89154, 10, -4 },
{ 89154, 10, -4 },
{ 57462, 10, -4 },
{ 129368, 10, -4 },
{ 70436, 10, -4 },
{ 78029, 10, -4 },
{ 66574, 10, -4 },
{ 58981, 10, -4 },
{ 133578, 10, -4 },
{ 125985, 10, -4 },
{ 114529, 10, -4 },
{ 122123, 10, -4 },
{ 114639, 10, -4 },
{ 83289, 10, -4 },
{ 94504, 10, -4 },
{ 98489, 10, -4 },
{ 516, 10, -2 },
{ 47615, 10, -4 },
{ 134852, 10, -4 },
{ 142823, 10, -4 },
{ 123299, 10, -4 },
{ 115376, 10, -4 },
{ 11139, 10, -3 },
{ 55842, 10, -4 },
{ 59827, 10, -4 },
{ 151483, 10, -4 },
{ 143513, 10, -4 },
{ 60599, 10, -4 },
{ 60599, 10, -4 },
{ 10927, 10, -3 },
{ 61293, 10, -4 },
{ 53323, 10, -4 },
{ 120051, 10, -4 },
{ 124036, 10, -4 },
{ 10061, 10, -3 },
{ 7792, 10, -3 },
{ 69259, 10, -4 },
{ 89395, 10, -4 },
{ 8541, 10, -3 },
{ 123299, 10, -4 },
{ 112561, 10, -4 },
{ 13196, 10, -3 },
{ 12659, 10, -3 },
{ 52232, 10, -4 },
{ 103989, 10, -4 },
{ 364, 10, -2 },
{ 31031, 10, -4 },
{ 53721, 10, -4 },
{ 5909, 10, -3 },
{ 178848, 10, -4 },
{ 173479, 10, -4 },
{ 170188, 10, -4 },
{ 159449, 10, -4 },
{ 35397, 10, -4 },
{ 109268, 10, -4 },
{ 40604, 10, -4 },
{ 137689, 10, -4 },
{ 18966, 10, -4 },
{ 127623, 10, -4 },
{ 24752, 10, -4 },
{ 148508, 10, -4 },
{ 65968, 10, -4 },
{ 79998, 10, -4 },
{ 13933, 10, -4 },
{ 143475, 10, -4 },
{ 51939, 10, -4 },
{ 65968, 10, -4 },
{ 51939, 10, -4 }
},
y {
{ 2229, 10, -4 },
{ 7229, 10, -4 },
{ 7229, 10, -4 },
{ 17229, 10, -4 },
{ 17229, 10, -4 },
{ 22229, 10, -4 },
{ -7771, 10, -4 },
{ -12771, 10, -4 },
{ 17229, 10, -4 },
{ 7229, 10, -4 },
{ -51913, 10, -4 },
{ -34842, 10, -4 },
{ -4842, 10, -4 },
{ 37229, 10, -4 },
{ 32229, 10, -4 },
{ -66913, 10, -4 },
{ -51913, 10, -4 },
{ -49842, 10, -4 },
{ -49842, 10, -4 },
{ -4842, 10, -4 },
{ 10158, 10, -4 },
{ 525, 10, -3 },
{ 62527, 10, -4 },
{ -12771, 10, -4 },
{ -26913, 10, -4 },
{ -19842, 10, -4 },
{ -19842, 10, -4 },
{ -7771, 10, -4 },
{ 7229, 10, -4 },
{ -14842, 10, -4 },
{ 158, 10, -4 },
{ -1743, 10, -3 },
{ -5183, 10, -4 },
{ 9817, 10, -4 },
{ -243, 10, -3 },
{ -7771, 10, -4 },
{ 2229, 10, -4 },
{ -36913, 10, -4 },
{ -19842, 10, -4 },
{ -4842, 10, -4 },
{ 2229, 10, -4 },
{ -41913, 10, -4 },
{ -29842, 10, -4 },
{ 158, 10, -4 },
{ 22229, 10, -4 },
{ 17229, 10, -4 },
{ 32229, 10, -4 },
{ 22229, 10, -4 },
{ 37229, 10, -4 },
{ 22229, 10, -4 },
{ -56913, 10, -4 },
{ 37229, 10, -4 },
{ 32229, 10, -4 },
{ 17229, 10, -4 },
{ 47229, 10, -4 },
{ -44842, 10, -4 },
{ 158, 10, -4 },
{ 47229, 10, -4 },
{ 2128, 10, -3 },
{ 53065, 10, -4 },
{ 7342, 10, -4 },
{ 53065, 10, -4 },
{ 13837, 10, -4 },
{ 6257, 10, -3 },
{ 52229, 10, -4 },
{ 30785, 10, -4 },
{ 51003, 10, -4 },
{ 15899, 10, -4 },
{ 70013, 10, -4 },
{ 32847, 10, -4 },
{ 58446, 10, -4 },
{ 47229, 10, -4 },
{ 62229, 10, -4 },
{ 25404, 10, -4 },
{ 67951, 10, -4 },
{ 52229, 10, -4 },
{ 67229, 10, -4 },
{ 62229, 10, -4 },
{ -29286, 10, -4 },
{ -24226, 10, -4 },
{ -15458, 10, -4 },
{ -15458, 10, -4 },
{ -24226, 10, -4 },
{ -11068, 10, -4 },
{ -5989, 10, -4 },
{ -23419, 10, -4 },
{ -19035, 10, -4 },
{ 806, 10, -4 },
{ -3578, 10, -4 },
{ 11422, 10, -4 },
{ 15806, 10, -4 },
{ -4035, 10, -4 },
{ -8419, 10, -4 },
{ -10871, 10, -4 },
{ -18971, 10, -4 },
{ -35837, 10, -4 },
{ -42739, 10, -4 },
{ -14016, 10, -4 },
{ -20919, 10, -4 },
{ -9592, 10, -4 },
{ -9592, 10, -4 },
{ 20329, 10, -4 },
{ -4299, 10, -3 },
{ -36087, 10, -4 },
{ -35668, 10, -4 },
{ -28766, 10, -4 },
{ 4907, 10, -4 },
{ 4907, 10, -4 },
{ 4129, 10, -4 },
{ 14129, 10, -4 },
{ 38429, 10, -4 },
{ 26978, 10, -4 },
{ 26978, 10, -4 },
{ 31403, 10, -4 },
{ 38306, 10, -4 },
{ 43429, 10, -4 },
{ 40329, 10, -4 },
{ 35329, 10, -4 },
{ 46152, 10, -4 },
{ 53055, 10, -4 },
{ -70013, 10, -4 },
{ -70013, 10, -4 },
{ -55013, 10, -4 },
{ -45713, 10, -4 },
{ 3201, 10, -4 },
{ 51139, 10, -4 },
{ -56042, 10, -4 },
{ -46742, 10, -4 },
{ -56042, 10, -4 },
{ -46742, 10, -4 },
{ -1742, 10, -4 },
{ -11042, 10, -4 },
{ 13258, 10, -4 },
{ 13258, 10, -4 },
{ -423, 10, -4 },
{ 6753, 10, -3 },
{ 354, 10, -2 },
{ 4511, 10, -3 },
{ 11285, 10, -4 },
{ 75906, 10, -4 },
{ 38741, 10, -4 },
{ 57167, 10, -4 },
{ 41029, 10, -4 },
{ 65329, 10, -4 },
{ 26683, 10, -4 },
{ 72566, 10, -4 },
{ 49129, 10, -4 },
{ 73429, 10, -4 },
{ 65329, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
22,
22,
23,
23,
46,
47,
52,
54,
54,
55,
55,
59,
59,
60,
60,
63,
64,
65,
65,
66,
67,
68,
69,
70,
71,
72,
73,
76,
77
},
aid2 {
61,
63,
62,
64,
48,
49,
58,
59,
61,
60,
62,
63,
66,
64,
67,
68,
69,
72,
73,
70,
71,
74,
75,
74,
75,
76,
77,
78,
78
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 226, 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 9
},
{
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 14
},
{
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 15
},
{
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 '00000371F07FF80000000000000000000000000060C162C000003060
C000000000005801FE00001E00100000000DA8C19E043DC0F2C99000A803357774008280213102
2008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000
040000000000000000'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-[2-[(19S,22S,25S)-22-benzyl-2,9-bis(2-guanidinoethyl)-19
,25-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27-hexaoxo-5,11,17,20,23,26-hexazat
rispiro[3.2.37.2.313.114]heptacosan-15-yl]ethyl]guanidine"
},
{
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-[2-[(19S,22S,25S)-2,9-bis[2-(diaminomethylideneamino)eth
yl]-19,25-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27-hexaoxo-22-(phenylmethyl)-
5,11,17,20,23,26-hexazatrispiro[3.2.37.2.313.114]heptacosan-15-yl]ethyl]guanid
ine"
},
{
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-[2-[(19S,22S,25S)-22-benzyl-2,9-bis
[2-(diaminomethylideneamino)ethyl]-19,25-bis(1H-indol-3-ylmethyl)-6,12,
18,21,24,27-hexaoxo-5,11,17,20,23,26-hexazatrispiro[3.2.37.2.3
13.114]heptacosan-15-yl]ethyl]guanidine"
},
{
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-[2-[(19S,22S,25S)-22-benzyl-2,9-bis[2-(diaminomethyliden
eamino)ethyl]-19,25-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27-hexaoxo-5,11,17,
20,23,26-hexazatrispiro[3.2.37.2.313.114]heptacosan-15-yl]ethyl]guanidine"
},
{
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-[2-[(19S,22S,25S)-2,9-bis[2-[bis(azanyl)methylideneamino
]ethyl]-19,25-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27-hexakis(oxidanylidene)
-22-(phenylmethyl)-5,11,17,20,23,26-hexazatrispiro[3.2.37.2.313.114]heptacosan
-15-yl]ethyl]guanidine"
},
{
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-[2-[(19S,22S,25S)-22-benzyl-2,9-bis(2-guanidinoethyl)-19
,25-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27-hexaketo-5,11,17,20,23,26-hexaza
trispiro[3.2.37.2.313.114]heptacosan-15-yl]ethyl]guanidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C55H71N17O6/c56-50(57)62-17-14-32-23-53(24-32)47(
76)69-42(21-35-29-65-39-12-6-4-10-37(35)39)45(74)67-41(20-31-8-2-1-3-9-31)44(7
3)68-43(22-36-30-66-40-13-7-5-11-38(36)40)46(75)70-54(25-33(26-54)15-18-63-51(
58)59)48(77)72-55(49(78)71-53)27-34(28-55)16-19-64-52(60)61/h1-13,29-30,32-34,
41-43,65-66H,14-28H2,(H,67,74)(H,68,73)(H,69,76)(H,70,75)(H,71,78)(H,72,77)(H4
,56,57,62)(H4,58,59,63)(H4,60,61,64)/t32?,33?,34?,41-,42-,43-,53?,54?,55?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BDMGAWUOCZJVNA-IUKYKJDZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 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 "1065.57732305"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C55H71N17O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1066.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(CC12C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC3(CC(C3)CCN=C(N)N)C
(=O)NC4(CC(C4)CCN=C(N)N)C(=O)N2)CC5=CNC6=CC=CC=C65)CC7=CC=CC=C7)CC8=CNC9=CC=CC
=C98)CCN=C(N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(CC12C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC3(CC(C3
)CCN=C(N)N)C(=O)NC4(CC(C4)CCN=C(N)N)C(=O)N2)CC5=CNC6=CC=CC=C65)CC7=CC=CC=C7)CC
8=CNC9=CC=CC=C98)CCN=C(N)N"
},
{
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 { 399, 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 "1065.57732305"
}
},
count {
heavy-atom 78,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}