PC-Compounds ::= {
{
id {
id cid 3002190
},
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,
o,
o,
o,
o,
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,
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,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
21,
23,
23,
24,
24,
25,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
42,
42,
42,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
53,
54,
54,
55,
55,
56,
57,
57,
58
},
aid2 {
17,
26,
19,
41,
24,
32,
20,
46,
32,
43,
22,
26,
35,
111,
37,
41,
16,
26,
27,
36,
49,
50,
48,
51,
52,
52,
53,
56,
58,
17,
18,
59,
19,
25,
22,
28,
60,
29,
61,
23,
24,
31,
22,
23,
33,
62,
63,
64,
30,
65,
66,
67,
68,
34,
69,
70,
71,
72,
73,
40,
74,
75,
37,
42,
76,
77,
78,
79,
35,
80,
81,
82,
83,
44,
84,
85,
36,
86,
39,
87,
38,
41,
45,
88,
43,
89,
90,
91,
92,
93,
94,
95,
96,
47,
97,
48,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
112,
113,
114,
115,
116,
117,
53,
118,
119,
54,
55,
56,
57,
120,
121,
58,
122,
123
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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,
double,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 11,
top 17,
bottom 18,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 16,
bottom 19,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 28,
bottom 22,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 17,
bottom 29,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 24,
bottom 23,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 22,
top 23,
bottom 33,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 20,
bottom 30,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 24,
top 42,
bottom 37,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 3,
top 35,
bottom 5,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 8,
top 32,
bottom 36,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 12,
top 39,
bottom 35,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 37,
top 45,
bottom 41,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 5,
top 39,
bottom 47,
below 97,
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 {
{ 65393, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 60713, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 8028, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 79332, 10, -4 },
{ 3732, 10, -3 },
{ 122044, 10, -4 },
{ 138132, 10, -4 },
{ 159256, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 7528, 10, -3 },
{ 89117, 10, -4 },
{ 71961, 10, -4 },
{ 48214, 10, -4 },
{ 45981, 10, -4 },
{ 67528, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 95795, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 51636, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 10558, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 112259, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 126127, 10, -4 },
{ 129464, 10, -4 },
{ 13607, 10, -3 },
{ 142774, 10, -4 },
{ 139701, 10, -4 },
{ 152552, 10, -4 },
{ 146405, 10, -4 },
{ 156183, 10, -4 },
{ 79731, 10, -4 },
{ 65762, 10, -4 },
{ 48535, 10, -4 },
{ 80622, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 49272, 10, -4 },
{ 51541, 10, -4 },
{ 86804, 10, -4 },
{ 9438, 10, -3 },
{ 65761, 10, -4 },
{ 71961, 10, -4 },
{ 78161, 10, -4 },
{ 44228, 10, -4 },
{ 42845, 10, -4 },
{ 45981, 10, -4 },
{ 73147, 10, -4 },
{ 70148, 10, -4 },
{ 61908, 10, -4 },
{ 45981, 10, -4 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 98108, 10, -4 },
{ 90532, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 31951, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 45811, 10, -4 },
{ 53758, 10, -4 },
{ 57462, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 2866, 10, -3 },
{ 103268, 10, -4 },
{ 110844, 10, -4 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 6929, 10, -3 },
{ 64906, 10, -4 },
{ 57312, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 114571, 10, -4 },
{ 106995, 10, -4 },
{ 6001, 10, -3 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 123036, 10, -4 },
{ 128805, 10, -4 },
{ 133638, 10, -4 },
{ 154458, 10, -4 },
{ 144499, 10, -4 },
{ 160339, 10, -4 }
},
y {
{ 40014, 10, -4 },
{ 30296, 10, -4 },
{ -14704, 10, -4 },
{ 9955, 10, -4 },
{ -14704, 10, -4 },
{ 15296, 10, -4 },
{ 49704, 10, -4 },
{ -34704, 10, -4 },
{ 15296, 10, -4 },
{ 30296, 10, -4 },
{ 31966, 10, -4 },
{ -44704, 10, -4 },
{ 40666, 10, -4 },
{ 42385, 10, -4 },
{ 19856, 10, -4 },
{ 25296, 10, -4 },
{ 30296, 10, -4 },
{ 15296, 10, -4 },
{ 25296, 10, -4 },
{ 296, 10, -4 },
{ 296, 10, -4 },
{ 10296, 10, -4 },
{ -4704, 10, -4 },
{ -4704, 10, -4 },
{ 35296, 10, -4 },
{ 41044, 10, -4 },
{ 29904, 10, -4 },
{ 5296, 10, -4 },
{ 17634, 10, -4 },
{ 296, 10, -4 },
{ 9359, 10, -4 },
{ -19704, 10, -4 },
{ -4704, 10, -4 },
{ 37347, 10, -4 },
{ -29704, 10, -4 },
{ -34704, 10, -4 },
{ 10296, 10, -4 },
{ 15296, 10, -4 },
{ -29704, 10, -4 },
{ 8238, 10, -4 },
{ 25296, 10, -4 },
{ -4704, 10, -4 },
{ -19704, 10, -4 },
{ 35285, 10, -4 },
{ 10296, 10, -4 },
{ 19614, 10, -4 },
{ -14704, 10, -4 },
{ 42728, 10, -4 },
{ -49704, 10, -4 },
{ -49704, 10, -4 },
{ 31537, 10, -4 },
{ 4737, 10, -3 },
{ 326, 10, -2 },
{ 2518, 10, -3 },
{ 15664, 10, -4 },
{ 27276, 10, -4 },
{ 8244, 10, -4 },
{ 1034, 10, -3 },
{ 21848, 10, -4 },
{ 15296, 10, -4 },
{ 24219, 10, -4 },
{ -5904, 10, -4 },
{ -9454, 10, -4 },
{ -9454, 10, -4 },
{ -7804, 10, -4 },
{ 40665, 10, -4 },
{ 38396, 10, -4 },
{ 29926, 10, -4 },
{ 24152, 10, -4 },
{ 26628, 10, -4 },
{ 5296, 10, -4 },
{ -904, 10, -4 },
{ 5295, 10, -4 },
{ 22383, 10, -4 },
{ 14534, 10, -4 },
{ -5904, 10, -4 },
{ 6738, 10, -4 },
{ 14978, 10, -4 },
{ 11979, 10, -4 },
{ -13504, 10, -4 },
{ -10074, 10, -4 },
{ -7804, 10, -4 },
{ 665, 10, -4 },
{ 431, 10, -2 },
{ 40624, 10, -4 },
{ -35904, 10, -4 },
{ -37804, 10, -4 },
{ 18396, 10, -4 },
{ -28628, 10, -4 },
{ -35531, 10, -4 },
{ 6116, 10, -4 },
{ 2412, 10, -4 },
{ 10359, 10, -4 },
{ 665, 10, -4 },
{ -7804, 10, -4 },
{ -10074, 10, -4 },
{ -13504, 10, -4 },
{ 29532, 10, -4 },
{ 32009, 10, -4 },
{ 15665, 10, -4 },
{ 7196, 10, -4 },
{ 4926, 10, -4 },
{ 18009, 10, -4 },
{ 25603, 10, -4 },
{ 21219, 10, -4 },
{ -9335, 10, -4 },
{ -11604, 10, -4 },
{ -20074, 10, -4 },
{ 48481, 10, -4 },
{ 46004, 10, -4 },
{ -31604, 10, -4 },
{ -44335, 10, -4 },
{ -52804, 10, -4 },
{ -55074, 10, -4 },
{ -55074, 10, -4 },
{ -52804, 10, -4 },
{ -44335, 10, -4 },
{ 26163, 10, -4 },
{ 53535, 10, -4 },
{ 14365, 10, -4 },
{ 33176, 10, -4 },
{ 2344, 10, -4 },
{ 574, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
15,
15,
16,
17,
18,
19,
20,
21,
24,
30,
32,
35,
36,
38,
43,
51,
54,
54,
55,
57
},
aid2 {
51,
52,
52,
53,
56,
58,
59,
25,
28,
29,
4,
33,
3,
42,
3,
8,
12,
45,
47,
53,
55,
56,
57,
58
}
}
}
}
}
},
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 { 144, 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 13
},
{
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 1
},
{
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 11
},
{
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 '00000371F07FBC00000000000000000000000000000162C000002C48
0000000000000001E000001E00000800000D7CF19E073F98970C1600A803B4F77C0082802D3112
A009D8213874989B78FEC8D991BF60086EA602DFC827DAECFCCE00000000000000000000000000
000000000000000000'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 "(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimeth
ylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9
,11,13-hexamethyl-15-[4-[4-(3-pyridyl)imidazol-1-yl]butyl]-3,17-dioxa-15-azabi
cyclo[12.3.0]heptadecane-4,6,12,16-tetrone"
},
{
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 "(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[[(2S,3R,4S,6R)-4-(dimet
hylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-2-ethyl-9-methoxy-1,5,7,9,11,13-hex
amethyl-15-[4-[4-(3-pyridinyl)-1-imidazolyl]butyl]-3,17-dioxa-15-azabicyclo[12
.3.0]heptadecane-4,6,12,16-tetrone"
},
{
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 "(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,
9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-aza
bicyclo[12.3.0]heptadecane-4,6,12,16-tetrone"
},
{
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 "(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimeth
ylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexam
ethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.
0]heptadecane-4,6,12,16-tetrone"
},
{
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 "(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimeth
ylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hex
amethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.
3.0]heptadecane-4,6,12,16-tetrone"
},
{
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 "(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimeth
ylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9
,11,13-hexamethyl-15-[4-[4-(3-pyridyl)imidazol-1-yl]butyl]-3,17-dioxa-15-azabi
cyclo[12.3.0]heptadecane-4,6,12,16-diquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14
-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38
(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29
,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,
38-,40+,42-,43-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LJVAJPDWBABPEJ-PNUFFHFMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 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 "811.47314329"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C43H65N5O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "812.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C
)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@
H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(
C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)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 { 172, 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 "811.47314329"
}
},
count {
heavy-atom 58,
atom-chiral 13,
atom-chiral-def 13,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}