PC-Compounds ::= {
{
id {
id cid 16070025
},
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
},
element {
mg,
o,
o,
o,
o,
o,
o,
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,
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
},
charge {
{
aid 1,
value 2
},
{
aid 9,
value -1
},
{
aid 10,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
20,
20,
22,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
35,
35,
35,
35,
36,
37,
37,
37,
38,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
65
},
aid2 {
9,
10,
21,
28,
57,
28,
34,
58,
34,
53,
14,
19,
17,
24,
27,
31,
36,
44,
13,
14,
16,
66,
19,
22,
67,
15,
17,
18,
25,
68,
69,
20,
21,
28,
70,
26,
21,
23,
71,
72,
73,
24,
29,
32,
34,
74,
75,
27,
76,
30,
77,
78,
79,
33,
46,
33,
42,
36,
80,
53,
37,
41,
51,
81,
43,
39,
82,
83,
40,
45,
52,
84,
40,
85,
86,
87,
88,
47,
89,
90,
44,
91,
48,
54,
48,
49,
92,
93,
94,
95,
96,
50,
97,
98,
59,
56,
99,
100,
55,
101,
102,
103,
104,
105,
106,
107,
108,
109,
62,
110,
111,
63,
64,
112,
60,
113,
114,
115,
116,
117,
61,
118,
119,
120,
121,
122,
61,
65,
123,
130,
131,
132,
124,
125,
126,
127,
128,
129,
133,
134,
135
},
order {
ionic,
ionic,
double,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 14,
bottom 16,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 19,
bottom 22,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 15,
top 28,
bottom 21,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 37,
top 41,
bottom 51,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 40,
top 52,
bottom 45,
below 84,
parity counterclockwise,
type tetrahedral
},
planar {
left 60,
ltop 56,
lbottom 65,
right 61,
rtop 123,
rbottom 58,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 66129, 10, -4 },
{ 8011, 10, -3 },
{ 103151, 10, -4 },
{ 105207, 10, -4 },
{ 130207, 10, -4 },
{ 11978, 10, -3 },
{ 59434, 10, -4 },
{ 80994, 10, -4 },
{ 66504, 10, -4 },
{ 66181, 10, -4 },
{ 51995, 10, -4 },
{ 95825, 10, -4 },
{ 95825, 10, -4 },
{ 86794, 10, -4 },
{ 83903, 10, -4 },
{ 10381, 10, -3 },
{ 74242, 10, -4 },
{ 89285, 10, -4 },
{ 86471, 10, -4 },
{ 71334, 10, -4 },
{ 79404, 10, -4 },
{ 103783, 10, -4 },
{ 61672, 10, -4 },
{ 58764, 10, -4 },
{ 113016, 10, -4 },
{ 83579, 10, -4 },
{ 74242, 10, -4 },
{ 99214, 10, -4 },
{ 55786, 10, -4 },
{ 71011, 10, -4 },
{ 58442, 10, -4 },
{ 49426, 10, -4 },
{ 6135, 10, -3 },
{ 121001, 10, -4 },
{ 224146, 10, -4 },
{ 46519, 10, -4 },
{ 216161, 10, -4 },
{ 189764, 10, -4 },
{ 206955, 10, -4 },
{ 19897, 10, -3 },
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{ 49104, 10, -4 },
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{ 46519, 10, -4 },
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{ 241337, 10, -4 },
{ 37182, 10, -4 },
{ 172573, 10, -4 },
{ 250543, 10, -4 },
{ 222925, 10, -4 },
{ 188543, 10, -4 },
{ 55423, 10, -4 },
{ 29223, 10, -4 },
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{ 164588, 10, -4 },
{ 11308, 10, -3 },
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{ 29223, 10, -4 },
{ 155382, 10, -4 },
{ 147397, 10, -4 },
{ 2, 10, 0 },
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{ 154161, 10, -4 },
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{ 4472, 10, -3 },
{ 186315, 10, -4 },
{ 178404, 10, -4 },
{ 81837, 10, -4 },
{ 80336, 10, -4 },
{ 71697, 10, -4 },
{ 236802, 10, -4 },
{ 244713, 10, -4 },
{ 168038, 10, -4 },
{ 175949, 10, -4 },
{ 255078, 10, -4 },
{ 247167, 10, -4 },
{ 216771, 10, -4 },
{ 222168, 10, -4 },
{ 229079, 10, -4 },
{ 18239, 10, -3 },
{ 187786, 10, -4 },
{ 194697, 10, -4 },
{ 49261, 10, -4 },
{ 2587, 10, -3 },
{ 33777, 10, -4 },
{ 25282, 10, -3 },
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{ 161213, 10, -4 },
{ 112344, 10, -4 },
{ 119237, 10, -4 },
{ 113816, 10, -4 },
{ 133656, 10, -4 },
{ 141567, 10, -4 },
{ 32977, 10, -4 },
{ 24288, 10, -4 },
{ 25469, 10, -4 },
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{ 270155, 10, -4 },
{ 273442, 10, -4 },
{ 265313, 10, -4 },
{ 251153, 10, -4 },
{ 25655, 10, -3 },
{ 26346, 10, -3 },
{ 22396, 10, -4 },
{ 14282, 10, -4 },
{ 17604, 10, -4 },
{ 148008, 10, -4 },
{ 153404, 10, -4 },
{ 160315, 10, -4 }
},
y {
{ -1191, 10, -4 },
{ -44966, 10, -4 },
{ -3603, 10, -3 },
{ -18832, 10, -4 },
{ -9662, 10, -4 },
{ -23492, 10, -4 },
{ 44966, 10, -4 },
{ -924, 10, -4 },
{ -14139, 10, -4 },
{ 1229, 10, -3 },
{ -924, 10, -4 },
{ -5432, 10, -4 },
{ 4228, 10, -4 },
{ -8017, 10, -4 },
{ -17355, 10, -4 },
{ -11452, 10, -4 },
{ -1994, 10, -3 },
{ -2565, 10, -3 },
{ 6814, 10, -4 },
{ -29278, 10, -4 },
{ -34991, 10, -4 },
{ 10284, 10, -4 },
{ -29278, 10, -4 },
{ -20263, 10, -4 },
{ -7547, 10, -4 },
{ 15829, 10, -4 },
{ 18737, 10, -4 },
{ -26837, 10, -4 },
{ -37362, 10, -4 },
{ 27752, 10, -4 },
{ 18414, 10, -4 },
{ -17355, 10, -4 },
{ 27752, 10, -4 },
{ -13567, 10, -4 },
{ -26256, 10, -4 },
{ -834, 10, -3 },
{ -20236, 10, -4 },
{ -22026, 10, -4 },
{ -24141, 10, -4 },
{ -18121, 10, -4 },
{ -22351, 10, -4 },
{ 15829, 10, -4 },
{ -5754, 10, -4 },
{ 649, 10, -3 },
{ -16006, 10, -4 },
{ 35929, 10, -4 },
{ -28371, 10, -4 },
{ 3906, 10, -4 },
{ -19911, 10, -4 },
{ -24466, 10, -4 },
{ -36181, 10, -4 },
{ -31952, 10, -4 },
{ 35806, 10, -4 },
{ -11809, 10, -4 },
{ -30486, 10, -4 },
{ -13891, 10, -4 },
{ -37217, 10, -4 },
{ -15682, 10, -4 },
{ 9961, 10, -4 },
{ -17797, 10, -4 },
{ -11777, 10, -4 },
{ -7944, 10, -4 },
{ -2658, 10, -3 },
{ -40411, 10, -4 },
{ -27722, 10, -4 },
{ -11528, 10, -4 },
{ 10316, 10, -4 },
{ -15679, 10, -4 },
{ -16653, 10, -4 },
{ -20388, 10, -4 },
{ 535, 10, -3 },
{ 14039, 10, -4 },
{ 15218, 10, -4 },
{ -332, 10, -3 },
{ -2346, 10, -4 },
{ 20232, 10, -4 },
{ -33713, 10, -4 },
{ -42374, 10, -4 },
{ -41011, 10, -4 },
{ -21761, 10, -4 },
{ -28677, 10, -4 },
{ -16009, 10, -4 },
{ -15035, 10, -4 },
{ -25759, 10, -4 },
{ -28368, 10, -4 },
{ -29342, 10, -4 },
{ -13894, 10, -4 },
{ -12921, 10, -4 },
{ -18124, 10, -4 },
{ -1715, 10, -3 },
{ 20213, 10, -4 },
{ -11779, 10, -4 },
{ -10806, 10, -4 },
{ 3236, 10, -3 },
{ 40999, 10, -4 },
{ 39498, 10, -4 },
{ -32598, 10, -4 },
{ -33571, 10, -4 },
{ -24139, 10, -4 },
{ -25112, 10, -4 },
{ -20238, 10, -4 },
{ -19265, 10, -4 },
{ -35424, 10, -4 },
{ -42335, 10, -4 },
{ -36938, 10, -4 },
{ -31194, 10, -4 },
{ -38105, 10, -4 },
{ -32708, 10, -4 },
{ 3512, 10, -3 },
{ -17024, 10, -4 },
{ -16017, 10, -4 },
{ -32907, 10, -4 },
{ -9664, 10, -4 },
{ -8691, 10, -4 },
{ -43373, 10, -4 },
{ -37953, 10, -4 },
{ -31061, 10, -4 },
{ -19909, 10, -4 },
{ -20882, 10, -4 },
{ 14895, 10, -4 },
{ 13715, 10, -4 },
{ 5026, 10, -4 },
{ -5623, 10, -4 },
{ -32288, 10, -4 },
{ -24159, 10, -4 },
{ -20873, 10, -4 },
{ -39654, 10, -4 },
{ -46565, 10, -4 },
{ -41168, 10, -4 },
{ -2226, 10, -4 },
{ -5548, 10, -4 },
{ -13662, 10, -4 },
{ -26965, 10, -4 },
{ -33875, 10, -4 },
{ -28479, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
15,
17,
18,
19,
20,
23,
24,
26,
27,
30,
31,
31,
32,
35,
38,
42
},
aid2 {
14,
19,
17,
24,
27,
31,
36,
44,
16,
22,
15,
17,
20,
28,
26,
23,
24,
32,
27,
30,
33,
33,
42,
36,
51,
52,
44
}
}
}
}
}
},
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 { 213, 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 10
},
{
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 0
},
{
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 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 "2021.10.14"
},
value binary '00000371F07FB8000000200000000000000000000001E20408100000
00000000160000818000001E00000000000D0CA19E02028892081400A803ACF2CC008280202502
200098213044D808247EC8B59186118864E000C8E947BCD9F39E80000000000000000000000000
000001200001000000'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 "magnesium;methyl
(3R,21S,22S)-11-ethyl-16-formyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E
,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diaza-7,24-diazani
dahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,1
6,18,20(23)-decaene-3-carboxylate"
},
{
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 "magnesium;(3R,21S,22S)-11-ethyl-16-formyl-12,17,21,26-tetr
amethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]pro
pyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexaco
sa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid methyl ester"
},
{
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 "magnesium;methyl
(3R,21S,22S)-11-ethyl-16-formyl-12,17,21,26-tetramethyl-
4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexade
c-2-enoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.1
10,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(
25),14,16,18,20(23)-decaene-3-carboxylate"
},
{
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 "magnesium;methyl
(3R,21S,22S)-11-ethyl-16-formyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E
,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diaza-7,24-diazani
dahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,1
6,18,20(23)-decaene-3-carboxylate"
},
{
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 "magnesium;methyl
(3R,21S,22S)-11-ethyl-16-methanoyl-12,17,21,26-tetramethyl-4-oxidanylidene-22
-[3-oxidanylidene-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-2
3,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5
,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate"
},
{
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 "magnesium;(3R,21S,22S)-11-ethyl-16-formyl-4-keto-22-[3-ket
o-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-12,17,21,26-tetra
methyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexa
cosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid methyl
ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(
9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48
)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13
-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H-,55,56,57,58,59,61);/q-1;
+2/p-1/b33-24+;/t31-,32-,35+,39+,50-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QXWRYZIMSXOOPY-SKHCYZARSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "894.5145777"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C54H70MgN4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "895.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)C=C6C(=C(C(=
C2)[N-]6)C=O)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C.[Mg+
2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C
6C(=C(C(=C2)[N-]6)C=O)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@
H](C4=O)C(=O)OC)C)C.[Mg+2]"
},
{
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 { 114, 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 "894.5145777"
}
},
count {
heavy-atom 65,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}