PC-Compounds ::= {
{
id {
id cid 70853360
},
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
},
element {
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
24,
24,
24,
26,
26,
27,
27,
27,
29,
29,
30,
30,
30,
31,
31,
31,
32,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
41,
41,
42,
42,
43,
43,
44,
44,
45,
46,
46,
46,
47,
47,
48,
48,
49,
50,
51,
51,
51,
52,
52,
53,
53,
53,
54,
54,
55,
55,
56,
56,
57,
59,
59,
59,
60,
60,
61,
62,
62,
63,
63,
64,
64,
65
},
aid2 {
23,
25,
28,
39,
40,
58,
21,
22,
23,
19,
28,
74,
25,
30,
76,
27,
40,
81,
32,
33,
82,
39,
46,
92,
45,
49,
100,
41,
57,
101,
36,
102,
103,
48,
57,
58,
120,
121,
64,
122,
123,
20,
23,
66,
21,
67,
68,
69,
70,
24,
25,
71,
26,
72,
73,
29,
32,
28,
31,
75,
33,
37,
34,
39,
77,
35,
78,
79,
80,
43,
44,
83,
84,
42,
45,
38,
40,
85,
47,
88,
41,
86,
87,
48,
89,
49,
52,
50,
90,
54,
55,
91,
51,
58,
93,
50,
94,
95,
96,
56,
97,
53,
98,
99,
60,
104,
59,
105,
106,
62,
107,
63,
108,
61,
110,
109,
64,
111,
112,
61,
113,
114,
65,
115,
65,
116,
117,
118,
119
},
order {
double,
double,
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 8,
top 23,
bottom 20,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 7,
top 24,
bottom 25,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 10,
top 28,
bottom 31,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 9,
top 34,
bottom 39,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 15,
top 38,
bottom 40,
below 85,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 14,
top 38,
bottom 48,
below 89,
parity any,
type tetrahedral
},
tetrahedral {
center 46,
above 12,
top 51,
bottom 58,
below 93,
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
},
conformers {
{
x {
{ 80377, 10, -4 },
{ 63246, 10, -4 },
{ 70258, 10, -4 },
{ 9928, 10, -3 },
{ 6923, 10, -3 },
{ 109065, 10, -4 },
{ 62781, 10, -4 },
{ 80414, 10, -4 },
{ 76138, 10, -4 },
{ 86459, 10, -4 },
{ 46783, 10, -4 },
{ 95708, 10, -4 },
{ 114176, 10, -4 },
{ 73589, 10, -4 },
{ 84403, 10, -4 },
{ 5959, 10, -3 },
{ 121957, 10, -4 },
{ 137955, 10, -4 },
{ 72314, 10, -4 },
{ 62809, 10, -4 },
{ 56917, 10, -4 },
{ 59674, 10, -4 },
{ 72297, 10, -4 },
{ 49889, 10, -4 },
{ 66353, 10, -4 },
{ 46783, 10, -4 },
{ 87487, 10, -4 },
{ 79386, 10, -4 },
{ 3732, 10, -3 },
{ 82816, 10, -4 },
{ 96615, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 7971, 10, -3 },
{ 104716, 10, -4 },
{ 76302, 10, -4 },
{ 2866, 10, -3 },
{ 67174, 10, -4 },
{ 92601, 10, -4 },
{ 7733, 10, -3 },
{ 66146, 10, -4 },
{ 114162, 10, -4 },
{ 2866, 10, -3 },
{ 86388, 10, -4 },
{ 104724, 10, -4 },
{ 105493, 10, -4 },
{ 2, 10, 0 },
{ 57494, 10, -4 },
{ 12004, 10, -3 },
{ 2, 10, 0 },
{ 1086, 10, -2 },
{ 118229, 10, -4 },
{ 118385, 10, -4 },
{ 96173, 10, -4 },
{ 83282, 10, -4 },
{ 129985, 10, -4 },
{ 69537, 10, -4 },
{ 112171, 10, -4 },
{ 121491, 10, -4 },
{ 128174, 10, -4 },
{ 134052, 10, -4 },
{ 102852, 10, -4 },
{ 8996, 10, -3 },
{ 131276, 10, -4 },
{ 99745, 10, -4 },
{ 77834, 10, -4 },
{ 65341, 10, -4 },
{ 57445, 10, -4 },
{ 52317, 10, -4 },
{ 52302, 10, -4 },
{ 65741, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 86074, 10, -4 },
{ 81827, 10, -4 },
{ 78064, 10, -4 },
{ 84742, 10, -4 },
{ 93139, 10, -4 },
{ 101068, 10, -4 },
{ 58819, 10, -4 },
{ 91481, 10, -4 },
{ 48709, 10, -4 },
{ 7424, 10, -3 },
{ 75884, 10, -4 },
{ 75665, 10, -4 },
{ 6099, 10, -3 },
{ 65664, 10, -4 },
{ 2866, 10, -3 },
{ 7193, 10, -3 },
{ 2866, 10, -3 },
{ 99708, 10, -4 },
{ 91567, 10, -4 },
{ 103567, 10, -4 },
{ 14631, 10, -4 },
{ 51601, 10, -4 },
{ 54963, 10, -4 },
{ 14631, 10, -4 },
{ 108394, 10, -4 },
{ 102462, 10, -4 },
{ 116081, 10, -4 },
{ 79651, 10, -4 },
{ 83765, 10, -4 },
{ 90062, 10, -4 },
{ 114585, 10, -4 },
{ 11859, 10, -3 },
{ 124523, 10, -4 },
{ 98099, 10, -4 },
{ 77215, 10, -4 },
{ 72646, 10, -4 },
{ 133629, 10, -4 },
{ 121286, 10, -4 },
{ 115353, 10, -4 },
{ 130696, 10, -4 },
{ 140218, 10, -4 },
{ 108918, 10, -4 },
{ 88034, 10, -4 },
{ 13654, 10, -3 },
{ 128964, 10, -4 },
{ 103886, 10, -4 },
{ 126097, 10, -4 },
{ 123883, 10, -4 },
{ 144022, 10, -4 },
{ 136029, 10, -4 }
},
y {
{ -18994, 10, -4 },
{ -42629, 10, -4 },
{ 16792, 10, -4 },
{ -43886, 10, -4 },
{ 26739, 10, -4 },
{ -41823, 10, -4 },
{ -16176, 10, -4 },
{ 2762, 10, -4 },
{ -31062, 10, -4 },
{ 2852, 10, -3 },
{ -53343, 10, -4 },
{ -26937, 10, -4 },
{ 33374, 10, -4 },
{ 63259, 10, -4 },
{ 48414, 10, -4 },
{ 71373, 10, -4 },
{ -30256, 10, -4 },
{ -9183, 10, -4 },
{ -3102, 10, -4 },
{ 5, 10, -4 },
{ -8075, 10, -4 },
{ -25681, 10, -4 },
{ -13102, 10, -4 },
{ -27743, 10, -4 },
{ -33124, 10, -4 },
{ -37248, 10, -4 },
{ 18573, 10, -4 },
{ 12709, 10, -4 },
{ -40296, 10, -4 },
{ -38505, 10, -4 },
{ 1449, 10, -3 },
{ -45296, 10, -4 },
{ -50296, 10, -4 },
{ -4801, 10, -3 },
{ 20354, 10, -4 },
{ 4255, 10, -3 },
{ -35296, 10, -4 },
{ 46633, 10, -4 },
{ -36442, 10, -4 },
{ 32603, 10, -4 },
{ 5658, 10, -3 },
{ 17257, 10, -4 },
{ -55296, 10, -4 },
{ -55453, 10, -4 },
{ 30294, 10, -4 },
{ -24875, 10, -4 },
{ -40296, 10, -4 },
{ 61595, 10, -4 },
{ 25347, 10, -4 },
{ -50296, 10, -4 },
{ -1537, 10, -3 },
{ 8122, 10, -4 },
{ -13308, 10, -4 },
{ -53391, 10, -4 },
{ -64958, 10, -4 },
{ 24302, 10, -4 },
{ 72401, 10, -4 },
{ -32318, 10, -4 },
{ -3802, 10, -4 },
{ 7076, 10, -4 },
{ 15166, 10, -4 },
{ -60834, 10, -4 },
{ -72401, 10, -4 },
{ -174, 10, -3 },
{ -70339, 10, -4 },
{ -5926, 10, -4 },
{ 5664, 10, -4 },
{ 3114, 10, -4 },
{ -3919, 10, -4 },
{ -12216, 10, -4 },
{ -24402, 10, -4 },
{ -21546, 10, -4 },
{ -2687, 10, -3 },
{ 23, 10, -3 },
{ 21104, 10, -4 },
{ -25168, 10, -4 },
{ -32611, 10, -4 },
{ 9356, 10, -4 },
{ 10175, 10, -4 },
{ -45296, 10, -4 },
{ 32155, 10, -4 },
{ -59236, 10, -4 },
{ -4509, 10, -3 },
{ -52889, 10, -4 },
{ 48717, 10, -4 },
{ 47076, 10, -4 },
{ 4062, 10, -3 },
{ -29096, 10, -4 },
{ 54348, 10, -4 },
{ -61495, 10, -4 },
{ 33938, 10, -4 },
{ -22323, 10, -4 },
{ -30768, 10, -4 },
{ -37196, 10, -4 },
{ 63521, 10, -4 },
{ 55935, 10, -4 },
{ -53396, 10, -4 },
{ -9173, 10, -4 },
{ -14496, 10, -4 },
{ 39274, 10, -4 },
{ 61959, 10, -4 },
{ 54581, 10, -4 },
{ 45882, 10, -4 },
{ 3106, 10, -4 },
{ -19504, 10, -4 },
{ -14181, 10, -4 },
{ -47498, 10, -4 },
{ -66237, 10, -4 },
{ 77765, 10, -4 },
{ 29318, 10, -4 },
{ 2394, 10, -4 },
{ -2929, 10, -4 },
{ 1412, 10, -4 },
{ 14518, 10, -4 },
{ -59555, 10, -4 },
{ -78294, 10, -4 },
{ 1536, 10, -4 },
{ 4012, 10, -4 },
{ -74954, 10, -4 },
{ -34871, 10, -4 },
{ -24363, 10, -4 },
{ -7905, 10, -4 },
{ -15076, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
13,
13,
19,
22,
26,
26,
27,
29,
29,
30,
33,
35,
35,
36,
37,
41,
42,
42,
43,
44,
44,
46,
47,
49,
52,
54,
55,
56,
60,
62,
63
},
aid2 {
32,
33,
45,
49,
8,
25,
29,
32,
10,
33,
37,
9,
43,
42,
45,
15,
47,
38,
49,
52,
50,
54,
55,
12,
50,
56,
60,
62,
63,
61,
61,
65,
65
}
}
}
}
}
},
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 { 168, 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 10
},
{
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 22
},
{
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 '00000371F07FF800000000000000000000000000000162C588003060
C000000000005801FE00001E00100000000C28C19E043DC0F3C99000A803357774008280213102
2009D9A1B864980860F2C0D9B1942008609600C8C8071C89C08E80000000000200000000000000
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 "(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(3R)-3-[[(2R)-2-[[(2S)-2
-amino-3-(4,5-dihydro-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propa
noyl]amino]-2-oxo-pyrrolidin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-
propanoyl]amino]hexanamide"
},
{
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 "(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(3R)-3-[[(2R)-2-[[(2S)-2
-amino-3-(4,5-dihydro-1H-imidazol-5-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1
-oxopropyl]amino]-2-oxo-1-pyrrolidinyl]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1
-oxo-3-phenylpropyl]amino]hexanamide"
},
{
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 "(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(3<
I>R)-3-[[(2R)-2-[[(2S)-2-amino-3-(4,5-dihydro-1H-imid
azol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxopyrro
lidin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]h
exanamide"
},
{
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 "(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(3R)-3-[[(2R)-2-[[(2S)-2
-amino-3-(4,5-dihydro-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propa
noyl]amino]-2-oxopyrrolidin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpr
opanoyl]amino]hexanamide"
},
{
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 "(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[(3R)-3-[[(2R)-2-[[(2S)-
2-azanyl-3-(4,5-dihydro-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)pro
panoyl]amino]-2-oxidanylidene-pyrrolidin-1-yl]-3-(1H-indol-3-yl)propanoyl]amin
o]-3-phenyl-propanoyl]amino]hexanamide"
},
{
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 "(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(3R)-3-[[(2R)-2-[[(2S)-2
-amino-3-(2-imidazolin-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]
-2-keto-pyrrolidino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amin
o]hexanamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C47H58N12O6/c48-18-9-8-16-37(42(50)60)55-44(62)39
(20-28-10-2-1-3-11-28)58-46(64)41(22-30-25-53-36-15-7-5-13-33(30)36)59-19-17-3
8(47(59)65)56-45(63)40(21-29-24-52-35-14-6-4-12-32(29)35)57-43(61)34(49)23-31-
26-51-27-54-31/h1-7,10-15,24-25,27,31,34,37-41,52-53H,8-9,16-23,26,48-49H2,(H2
,50,60)(H,51,54)(H,55,62)(H,56,63)(H,57,61)(H,58,64)/t31?,34-,37-,38+,39-,40+,
41-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GGLPBCCIUQZHFF-DYKZFZDASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 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 "886.46022762"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C47H58N12O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "887.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(C(=O)C1NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4CN=CN4)N
)C(CC5=CNC6=CC=CC=C65)C(=O)NC(CC7=CC=CC=C7)C(=O)NC(CCCCN)C(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(C(=O)[C@@H]1NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@
H](CC4CN=CN4)N)[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N[C@@H
](CCCCN)C(=O)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 { 288, 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 "886.46022762"
}
},
count {
heavy-atom 65,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}