PC-Compounds ::= {
{
id {
id cid 70680588
},
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
},
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,
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 8,
value -1
},
{
aid 9,
value -1
},
{
aid 10,
value -1
},
{
aid 11,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
4,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
29,
30,
31,
31,
31,
33,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
41,
41,
41,
42,
42,
42,
43,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61
},
aid2 {
8,
9,
10,
11,
32,
40,
46,
40,
43,
44,
47,
44,
12,
14,
18,
19,
16,
22,
23,
24,
13,
17,
15,
31,
62,
15,
28,
36,
63,
17,
25,
26,
20,
27,
21,
30,
21,
35,
64,
37,
65,
27,
29,
28,
33,
30,
34,
29,
32,
32,
40,
66,
67,
68,
38,
69,
39,
70,
71,
34,
41,
43,
42,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
44,
83,
84,
85,
86,
87,
88,
89,
90,
45,
91,
92,
93,
94,
95,
96,
48,
97,
98,
49,
99,
50,
51,
52,
100,
101,
102,
103,
104,
53,
105,
106,
54,
107,
108,
55,
57,
109,
56,
110,
111,
58,
112,
113,
114,
115,
116,
59,
117,
118,
60,
61,
119,
120,
121,
122,
123,
124,
125
},
order {
ionic,
ionic,
ionic,
ionic,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 13,
above 12,
top 31,
bottom 15,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 14,
bottom 36,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 18,
top 21,
bottom 35,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 19,
top 20,
bottom 37,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 17,
top 40,
bottom 32,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 53,
top 55,
bottom 57,
below 109,
parity clockwise,
type tetrahedral
},
planar {
left 12,
ltop 8,
lbottom 13,
right 17,
rtop 16,
rbottom 26,
parity same,
type planar
},
planar {
left 14,
ltop 8,
lbottom 15,
right 28,
rtop 23,
rbottom 68,
parity same,
type planar
},
planar {
left 18,
ltop 9,
lbottom 20,
right 27,
rtop 22,
rbottom 67,
parity same,
type planar
},
planar {
left 19,
ltop 9,
lbottom 21,
right 30,
rtop 24,
rbottom 69,
parity same,
type planar
},
planar {
left 48,
ltop 47,
lbottom 99,
right 49,
rtop 50,
rbottom 51,
parity same,
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
},
conformers {
{
x {
{ 65691, 10, -4 },
{ 79191, 10, -4 },
{ 101985, 10, -4 },
{ 104041, 10, -4 },
{ 45016, 10, -4 },
{ 129136, 10, -4 },
{ 120475, 10, -4 },
{ 80035, 10, -4 },
{ 51763, 10, -4 },
{ 65908, 10, -4 },
{ 65594, 10, -4 },
{ 8569, 10, -3 },
{ 94495, 10, -4 },
{ 85375, 10, -4 },
{ 94495, 10, -4 },
{ 73453, 10, -4 },
{ 82872, 10, -4 },
{ 46424, 10, -4 },
{ 46424, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 58362, 10, -4 },
{ 73453, 10, -4 },
{ 58049, 10, -4 },
{ 70618, 10, -4 },
{ 88119, 10, -4 },
{ 49259, 10, -4 },
{ 82556, 10, -4 },
{ 61198, 10, -4 },
{ 48945, 10, -4 },
{ 103155, 10, -4 },
{ 78485, 10, -4 },
{ 70303, 10, -4 },
{ 60883, 10, -4 },
{ 2866, 10, -3 },
{ 102452, 10, -4 },
{ 29362, 10, -4 },
{ 55312, 10, -4 },
{ 111815, 10, -4 },
{ 98048, 10, -4 },
{ 76059, 10, -4 },
{ 2, 10, 0 },
{ 54955, 10, -4 },
{ 120475, 10, -4 },
{ 58966, 10, -4 },
{ 111914, 10, -4 },
{ 137796, 10, -4 },
{ 146456, 10, -4 },
{ 155116, 10, -4 },
{ 155116, 10, -4 },
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{ 163776, 10, -4 },
{ 172436, 10, -4 },
{ 172436, 10, -4 },
{ 181096, 10, -4 },
{ 181097, 10, -4 },
{ 181096, 10, -4 },
{ 189756, 10, -4 },
{ 189756, 10, -4 },
{ 198417, 10, -4 },
{ 93737, 10, -4 },
{ 93321, 10, -4 },
{ 38104, 10, -4 },
{ 38492, 10, -4 },
{ 91397, 10, -4 },
{ 44702, 10, -4 },
{ 86722, 10, -4 },
{ 44597, 10, -4 },
{ 99169, 10, -4 },
{ 10714, 10, -3 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 106207, 10, -4 },
{ 107386, 10, -4 },
{ 98698, 10, -4 },
{ 33116, 10, -4 },
{ 24428, 10, -4 },
{ 25608, 10, -4 },
{ 50299, 10, -4 },
{ 51662, 10, -4 },
{ 60324, 10, -4 },
{ 1158, 10, -2 },
{ 10783, 10, -3 },
{ 81129, 10, -4 },
{ 79628, 10, -4 },
{ 70989, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 64645, 10, -4 },
{ 61452, 10, -4 },
{ 53286, 10, -4 },
{ 111178, 10, -4 },
{ 11807, 10, -3 },
{ 11265, 10, -3 },
{ 13381, 10, -3 },
{ 141781, 10, -4 },
{ 146456, 10, -4 },
{ 14901, 10, -3 },
{ 152996, 10, -4 },
{ 166877, 10, -4 },
{ 169146, 10, -4 },
{ 160677, 10, -4 },
{ 169882, 10, -4 },
{ 165897, 10, -4 },
{ 15767, 10, -3 },
{ 161656, 10, -4 },
{ 177806, 10, -4 },
{ 16633, 10, -3 },
{ 170316, 10, -4 },
{ 187202, 10, -4 },
{ 183217, 10, -4 },
{ 184197, 10, -4 },
{ 186466, 10, -4 },
{ 177997, 10, -4 },
{ 17499, 10, -3 },
{ 178976, 10, -4 },
{ 195126, 10, -4 },
{ 183556, 10, -4 },
{ 189756, 10, -4 },
{ 195956, 10, -4 },
{ 201517, 10, -4 },
{ 203786, 10, -4 },
{ 195317, 10, -4 }
},
y {
{ 17094, 10, -4 },
{ -26076, 10, -4 },
{ -17373, 10, -4 },
{ -175, 10, -4 },
{ 52017, 10, -4 },
{ 12717, 10, -4 },
{ -2283, 10, -4 },
{ 17113, 10, -4 },
{ 17113, 10, -4 },
{ 4229, 10, -4 },
{ 29996, 10, -4 },
{ 10198, 10, -4 },
{ 12718, 10, -4 },
{ 24657, 10, -4 },
{ 22136, 10, -4 },
{ -1427, 10, -4 },
{ 1093, 10, -4 },
{ 9882, 10, -4 },
{ 24342, 10, -4 },
{ 12404, 10, -4 },
{ 21822, 10, -4 },
{ -1742, 10, -4 },
{ 36281, 10, -4 },
{ 35966, 10, -4 },
{ -10531, 10, -4 },
{ -6994, 10, -4 },
{ 1093, 10, -4 },
{ 33446, 10, -4 },
{ -10531, 10, -4 },
{ 33446, 10, -4 },
{ 7717, 10, -4 },
{ -161, 10, -2 },
{ 4507, 10, -3 },
{ 4507, 10, -3 },
{ 7404, 10, -4 },
{ 28191, 10, -4 },
{ 27876, 10, -4 },
{ -18615, 10, -4 },
{ 12717, 10, -4 },
{ -8181, 10, -4 },
{ 53247, 10, -4 },
{ 12404, 10, -4 },
{ 53124, 10, -4 },
{ 7717, 10, -4 },
{ 62284, 10, -4 },
{ -1856, 10, -3 },
{ 7717, 10, -4 },
{ 12717, 10, -4 },
{ 7717, 10, -4 },
{ -2283, 10, -4 },
{ 12716, 10, -4 },
{ -7284, 10, -4 },
{ -17284, 10, -4 },
{ -22284, 10, -4 },
{ -32284, 10, -4 },
{ -37284, 10, -4 },
{ -17284, 10, -4 },
{ -47284, 10, -4 },
{ -52284, 10, -4 },
{ -62284, 10, -4 },
{ -47284, 10, -4 },
{ 6564, 10, -4 },
{ 28224, 10, -4 },
{ 6253, 10, -4 },
{ 2791, 10, -3 },
{ -1731, 10, -4 },
{ -3111, 10, -4 },
{ 38038, 10, -4 },
{ 37866, 10, -4 },
{ 2968, 10, -4 },
{ 2968, 10, -4 },
{ 2654, 10, -4 },
{ 2654, 10, -4 },
{ 23258, 10, -4 },
{ 31946, 10, -4 },
{ 33125, 10, -4 },
{ 32811, 10, -4 },
{ 3163, 10, -3 },
{ 22942, 10, -4 },
{ -14966, 10, -4 },
{ -23627, 10, -4 },
{ -22264, 10, -4 },
{ 17467, 10, -4 },
{ 17467, 10, -4 },
{ 49678, 10, -4 },
{ 58317, 10, -4 },
{ 56816, 10, -4 },
{ 17773, 10, -4 },
{ 15503, 10, -4 },
{ 7034, 10, -4 },
{ 59797, 10, -4 },
{ 67964, 10, -4 },
{ 64771, 10, -4 },
{ -24716, 10, -4 },
{ -19296, 10, -4 },
{ -12404, 10, -4 },
{ 2967, 10, -4 },
{ 2967, 10, -4 },
{ 18917, 10, -4 },
{ -1207, 10, -4 },
{ -8109, 10, -4 },
{ 7347, 10, -4 },
{ 15816, 10, -4 },
{ 18086, 10, -4 },
{ -836, 10, -3 },
{ -1458, 10, -4 },
{ -16207, 10, -4 },
{ -2311, 10, -3 },
{ -25384, 10, -4 },
{ -31207, 10, -4 },
{ -3811, 10, -3 },
{ -38361, 10, -4 },
{ -31458, 10, -4 },
{ -22653, 10, -4 },
{ -14184, 10, -4 },
{ -11914, 10, -4 },
{ -46207, 10, -4 },
{ -5311, 10, -3 },
{ -55384, 10, -4 },
{ -62284, 10, -4 },
{ -68484, 10, -4 },
{ -62284, 10, -4 },
{ -52654, 10, -4 },
{ -44184, 10, -4 },
{ -41915, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-down
},
aid1 {
10,
10,
11,
11,
13,
15,
16,
20,
21,
22,
23,
24,
25,
26,
33,
54
},
aid2 {
16,
22,
23,
24,
31,
36,
25,
35,
37,
29,
33,
34,
29,
40,
34,
57
}
}
}
}
}
},
charge -2,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 18, 10, 2 }
},
{
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 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 18
},
{
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 '00000371F07FB8000000200000000000000000000001E2C58B102040
8100000016004081E000001E00000000000D0CA19E02028892081400A803A4F24C008280202502
200098213044D808247EC8B59186118864E000C8E947BCD9F39E80000000000000000000000000
000001200001000000'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 "magnesium;methyl
(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl
-4-oxo-22-[3-oxo-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-te
trazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,1
7,19-octaene-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-
ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R)-3,7,11-trimethyldodec-
2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6
]hexacosa-1,5,8(26),9,13,15,17,19-octaene-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 "2021.05.07"
},
value sval "magnesium;methyl
(1Z,3R,9Z,11R,12R,13Z,19Z,21
S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-ox
o-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tet
razanidahexacyclo[18.2.1.15,8.110,13.115,18.0
2,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate"
},
{
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 "magnesium;methyl
(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl
-4-oxo-22-[3-oxo-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-te
trazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,1
7,19-octaene-3-carboxylate"
},
{
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 "magnesium;methyl
(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-ethanoyl-11-ethyl-12,17,21,26-tetrameth
yl-4-oxidanylidene-22-[3-oxidanylidene-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy
]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexaco
sa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate"
},
{
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 "magnesium;(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-
ethyl-4-keto-22-[3-keto-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-12,17,
21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02
,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C50H66N4O6.Mg/c1-12-34-29(6)36-25-41-43(33(10)55)
31(8)38(52-41)23-37-30(7)35(19-20-42(56)60-22-21-28(5)18-14-17-27(4)16-13-15-2
6(2)3)47(53-37)45-46(50(58)59-11)49(57)44-32(9)39(54-48(44)45)24-40(34)51-36;/
h21,23-27,29-30,34-35,46H,12-20,22H2,1-11H3,(H2-2,51,52,53,54,55,57);/q-2;+2/p
-2/b28-21-,37-23-,40-24-;/t27-,29-,30+,34-,35+,46-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IPBBSCVFQJWHSD-ZBNZBKKMSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "840.4676275"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C50H64MgN4O6-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "841.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1C(C2=CC3=C(C(=C([N-]3)C=C4C(C(C(=C5C(C(=O)C6=C5[N-]C(=
C6C)C=C1[N-]2)C(=O)OC)[N-]4)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)C)C)C)C(=O)C)C.[Mg+2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@@H]\1[C@H](/C/2=C/C3=C(C(=C([N-]3)/C=C\4/[C@H]([C@@H]
(/C(=C/5\[C@H](C(=O)C6=C5[N-]C(=C6C)/C=C1\[N-]2)C(=O)OC)/[N-]4)CCC(=O)OC/C=C(/
C)\CCC[C@H](C)CCCC(C)C)C)C)C(=O)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 "2021.05.07"
},
value fval { 907, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "840.4676275"
}
},
count {
heavy-atom 61,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}