PC-Compounds ::= {
{
id {
id cid 9941379
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
6,
7,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
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,
22,
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,
33,
33,
33,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
41,
41,
41,
42,
42,
43,
43,
44,
44,
44,
46,
46,
46,
47,
47,
47,
48,
49,
51,
51,
51,
52,
52,
56,
56,
57,
57,
57,
58,
58,
59,
60,
60,
61,
61,
61,
62,
62,
63,
64,
64,
65,
65,
66,
67,
67,
67,
68,
69,
69,
70,
70,
71,
72,
74,
74,
74
},
aid2 {
34,
35,
40,
45,
50,
53,
131,
53,
54,
55,
68,
25,
34,
85,
26,
40,
88,
29,
35,
92,
31,
45,
98,
36,
50,
106,
38,
54,
110,
48,
49,
111,
43,
55,
114,
47,
68,
121,
59,
71,
126,
52,
73,
66,
71,
73,
139,
140,
73,
141,
142,
27,
35,
75,
28,
34,
76,
32,
77,
78,
39,
79,
80,
30,
53,
81,
33,
82,
83,
40,
41,
84,
42,
48,
37,
86,
87,
45,
46,
89,
43,
90,
91,
44,
50,
93,
52,
94,
95,
56,
96,
97,
49,
58,
99,
100,
55,
101,
102,
59,
103,
104,
51,
54,
105,
107,
60,
57,
108,
109,
112,
113,
64,
65,
61,
115,
116,
62,
117,
66,
63,
118,
67,
119,
120,
63,
122,
123,
69,
124,
70,
125,
127,
128,
129,
130,
74,
72,
132,
72,
133,
134,
135,
136,
137,
138
},
order {
double,
double,
double,
double,
double,
single,
single,
double,
double,
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,
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,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 25,
above 11,
top 27,
bottom 35,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 12,
top 28,
bottom 34,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 13,
top 30,
bottom 53,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 14,
top 40,
bottom 41,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 15,
top 46,
bottom 45,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 16,
top 44,
bottom 50,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 19,
top 51,
bottom 54,
below 105,
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
},
conformers {
{
x {
{ 73375, 10, -4 },
{ 105182, 10, -4 },
{ 65801, 10, -4 },
{ 87269, 10, -4 },
{ 124149, 10, -4 },
{ 140092, 10, -4 },
{ 124206, 10, -4 },
{ 150618, 10, -4 },
{ 153025, 10, -4 },
{ 161403, 10, -4 },
{ 8837, 10, -3 },
{ 7491, 10, -3 },
{ 116544, 10, -4 },
{ 84708, 10, -4 },
{ 111544, 10, -4 },
{ 135819, 10, -4 },
{ 67228, 10, -4 },
{ 147495, 10, -4 },
{ 161009, 10, -4 },
{ 104252, 10, -4 },
{ 42876, 10, -4 },
{ 120261, 10, -4 },
{ 25842, 10, -4 },
{ 31642, 10, -4 },
{ 96915, 10, -4 },
{ 76944, 10, -4 },
{ 92931, 10, -4 },
{ 67522, 10, -4 },
{ 126173, 10, -4 },
{ 134717, 10, -4 },
{ 78941, 10, -4 },
{ 82995, 10, -4 },
{ 141543, 10, -4 },
{ 81545, 10, -4 },
{ 106544, 10, -4 },
{ 101637, 10, -4 },
{ 146143, 10, -4 },
{ 130623, 10, -4 },
{ 5991, 10, -3 },
{ 75592, 10, -4 },
{ 70062, 10, -4 },
{ 78111, 10, -4 },
{ 148178, 10, -4 },
{ 13838, 10, -3 },
{ 92465, 10, -4 },
{ 98939, 10, -4 },
{ 151012, 10, -4 },
{ 76283, 10, -4 },
{ 68314, 10, -4 },
{ 121451, 10, -4 },
{ 14621, 10, -3 },
{ 50488, 10, -4 },
{ 130157, 10, -4 },
{ 145816, 10, -4 },
{ 144147, 10, -4 },
{ 69607, 10, -4 },
{ 151406, 10, -4 },
{ 81271, 10, -4 },
{ 105929, 10, -4 },
{ 61678, 10, -4 },
{ 146604, 10, -4 },
{ 74635, 10, -4 },
{ 64838, 10, -4 },
{ 78031, 10, -4 },
{ 60728, 10, -4 },
{ 115823, 10, -4 },
{ 1518, 10, -2 },
{ 166205, 10, -4 },
{ 77575, 10, -4 },
{ 60273, 10, -4 },
{ 11311, 10, -3 },
{ 68697, 10, -4 },
{ 33454, 10, -4 },
{ 176202, 10, -4 },
{ 91005, 10, -4 },
{ 7154, 10, -3 },
{ 9896, 10, -3 },
{ 92554, 10, -4 },
{ 70581, 10, -4 },
{ 62742, 10, -4 },
{ 12351, 10, -3 },
{ 140605, 10, -4 },
{ 130804, 10, -4 },
{ 77473, 10, -4 },
{ 84458, 10, -4 },
{ 147736, 10, -4 },
{ 136477, 10, -4 },
{ 68724, 10, -4 },
{ 105037, 10, -4 },
{ 152183, 10, -4 },
{ 140301, 10, -4 },
{ 117388, 10, -4 },
{ 136733, 10, -4 },
{ 56851, 10, -4 },
{ 6469, 10, -3 },
{ 68209, 10, -4 },
{ 63914, 10, -4 },
{ 80176, 10, -4 },
{ 153616, 10, -4 },
{ 141992, 10, -4 },
{ 139916, 10, -4 },
{ 133849, 10, -4 },
{ 9335, 10, -3 },
{ 95325, 10, -4 },
{ 154233, 10, -4 },
{ 111544, 10, -4 },
{ 77527, 10, -4 },
{ 141371, 10, -4 },
{ 141553, 10, -4 },
{ 132842, 10, -4 },
{ 61841, 10, -4 },
{ 53547, 10, -4 },
{ 45708, 10, -4 },
{ 153566, 10, -4 },
{ 156245, 10, -4 },
{ 156064, 10, -4 },
{ 87345, 10, -4 },
{ 55604, 10, -4 },
{ 141766, 10, -4 },
{ 141947, 10, -4 },
{ 163986, 10, -4 },
{ 76594, 10, -4 },
{ 60724, 10, -4 },
{ 83535, 10, -4 },
{ 55505, 10, -4 },
{ 98696, 10, -4 },
{ 118701, 10, -4 },
{ 146503, 10, -4 },
{ 155022, 10, -4 },
{ 157098, 10, -4 },
{ 142562, 10, -4 },
{ 82798, 10, -4 },
{ 54768, 10, -4 },
{ 11401, 10, -3 },
{ 68414, 10, -4 },
{ 176344, 10, -4 },
{ 182401, 10, -4 },
{ 176061, 10, -4 },
{ 2, 10, 0 },
{ 26965, 10, -4 },
{ 258, 10, -2 },
{ 36361, 10, -4 }
},
y {
{ 33569, 10, -4 },
{ 52911, 10, -4 },
{ -2879, 10, -4 },
{ -33292, 10, -4 },
{ -38361, 10, -4 },
{ 50614, 10, -4 },
{ 57515, 10, -4 },
{ -24292, 10, -4 },
{ -14868, 10, -4 },
{ -58697, 10, -4 },
{ 3511, 10, -3 },
{ 9132, 10, -4 },
{ 43004, 10, -4 },
{ -18437, 10, -4 },
{ -30093, 10, -4 },
{ -33292, 10, -4 },
{ 47384, 10, -4 },
{ -844, 10, -4 },
{ -41381, 10, -4 },
{ -5537, 10, -3 },
{ 12649, 10, -4 },
{ -53021, 10, -4 },
{ 9512, 10, -4 },
{ 25832, 10, -4 },
{ 40306, 10, -4 },
{ 18923, 10, -4 },
{ 49478, 10, -4 },
{ 22272, 10, -4 },
{ 40306, 10, -4 },
{ 3511, 10, -3 },
{ -10267, 10, -4 },
{ 50614, 10, -4 },
{ 27802, 10, -4 },
{ 27802, 10, -4 },
{ 43004, 10, -4 },
{ -28732, 10, -4 },
{ 18923, 10, -4 },
{ -24748, 10, -4 },
{ 15786, 10, -4 },
{ -844, 10, -4 },
{ -14868, 10, -4 },
{ 59272, 10, -4 },
{ 9132, 10, -4 },
{ -18437, 10, -4 },
{ -24748, 10, -4 },
{ -38361, 10, -4 },
{ -41608, 10, -4 },
{ 43282, 10, -4 },
{ 57265, 10, -4 },
{ -28732, 10, -4 },
{ -5038, 10, -3 },
{ 19135, 10, -4 },
{ 49478, 10, -4 },
{ -33064, 10, -4 },
{ -10267, 10, -4 },
{ -24857, 10, -4 },
{ -58924, 10, -4 },
{ 6876, 10, -3 },
{ -45512, 10, -4 },
{ 64746, 10, -4 },
{ -67696, 10, -4 },
{ 7624, 10, -3 },
{ 74233, 10, -4 },
{ -30246, 10, -4 },
{ -29458, 10, -4 },
{ -4406, 10, -3 },
{ -7624, 10, -3 },
{ -49925, 10, -4 },
{ -40236, 10, -4 },
{ -39448, 10, -4 },
{ -60011, 10, -4 },
{ -44836, 10, -4 },
{ 15998, 10, -4 },
{ -49697, 10, -4 },
{ 42182, 10, -4 },
{ 15884, 10, -4 },
{ 50923, 10, -4 },
{ 55667, 10, -4 },
{ 27665, 10, -4 },
{ 26221, 10, -4 },
{ 45905, 10, -4 },
{ 37053, 10, -4 },
{ 30301, 10, -4 },
{ -16291, 10, -4 },
{ 3992, 10, -3 },
{ 28084, 10, -4 },
{ 24227, 10, -4 },
{ 9555, 10, -4 },
{ -33916, 10, -4 },
{ 17524, 10, -4 },
{ 16847, 10, -4 },
{ 49146, 10, -4 },
{ -25801, 10, -4 },
{ 10393, 10, -4 },
{ 11837, 10, -4 },
{ -8951, 10, -4 },
{ -15665, 10, -4 },
{ -22668, 10, -4 },
{ 6155, 10, -4 },
{ 8709, 10, -4 },
{ -24443, 10, -4 },
{ -14205, 10, -4 },
{ -35677, 10, -4 },
{ -43399, 10, -4 },
{ -46906, 10, -4 },
{ -36293, 10, -4 },
{ 37208, 10, -4 },
{ -46504, 10, -4 },
{ -54473, 10, -4 },
{ -3873, 10, -3 },
{ 44314, 10, -4 },
{ 24528, 10, -4 },
{ 23084, 10, -4 },
{ -2106, 10, -4 },
{ -628, 10, -2 },
{ -54832, 10, -4 },
{ 70004, 10, -4 },
{ 63502, 10, -4 },
{ -6382, 10, -3 },
{ -71788, 10, -4 },
{ -35942, 10, -4 },
{ 82123, 10, -4 },
{ 78871, 10, -4 },
{ -27394, 10, -4 },
{ -26117, 10, -4 },
{ -58122, 10, -4 },
{ -38568, 10, -4 },
{ -79462, 10, -4 },
{ -81538, 10, -4 },
{ -73019, 10, -4 },
{ 56301, 10, -4 },
{ -43577, 10, -4 },
{ -423, 10, -2 },
{ -66146, 10, -4 },
{ -5103, 10, -3 },
{ -55896, 10, -4 },
{ -49556, 10, -4 },
{ -43499, 10, -4 },
{ 11588, 10, -4 },
{ 3415, 10, -4 },
{ 27909, 10, -4 },
{ 29854, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
20,
20,
22,
22,
25,
26,
29,
31,
32,
32,
36,
38,
42,
42,
47,
49,
56,
56,
58,
59,
60,
62,
64,
65,
69,
70
},
aid2 {
48,
49,
59,
71,
66,
71,
27,
28,
53,
41,
42,
48,
46,
16,
49,
58,
19,
60,
64,
65,
62,
66,
63,
63,
69,
70,
72,
72
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 195, 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 "2021.10.14"
},
value ival 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 13
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 17
},
{
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 "2021.10.14"
},
value binary '00000371F07FFC00000000000000000000000000000162C000003060
0000000000005801FC00001E00100800000C28C19E043FD8F6C99200A80335F77C0082802DB112
A009D9A1B874988A68FAC0D9B19460086C9602D8C8279DC9C08E80000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino
]-9-benzyl-6-(3-guanidinopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylm
ethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxyli
c acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-1-oxohexyl]am
ino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-i
ndol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-(phenylmethyl)-1,4,7,10,13,18-hexaza
cyclotricosane-23-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,6S,9R,12S,15S,23
S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethy
lideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-yl
methyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxyl
ic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino
]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3
-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricos
ane-23-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino
]-6-[3-[bis(azanyl)methylideneamino]propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-
indol-3-ylmethyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7
,10,13,18-hexazacyclotricosane-23-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino
]-9-benzyl-6-(3-guanidinopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylm
ethyl)-2,5,8,11,14,17-hexaketo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxyl
ic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C50H68N14O10/c1-3-4-16-35(58-29(2)65)43(67)64-41-
25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31
)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71
)40(63-48(41)72)24-32-27-53-28-57-32/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,1
6,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68
)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55)/t35-,36-,37-,38+,39-,40-,41-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FFHBJDQSGDNCIV-MFVUMRCOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 7, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1024.52428442"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C50H68N14O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1025.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C
(NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)O)NC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O
)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=
CNC5=CC=CC=C54)C(=O)O)NC(=O)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 379, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1024.52428442"
}
},
count {
heavy-atom 74,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}