PC-Compounds ::= {
{
id {
id cid 49849722
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
},
isotope {
{
aid 57,
value 13
},
{
aid 125,
value 2
},
{
aid 126,
value 2
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
41,
41,
41,
42,
42,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
49,
50,
50,
50,
51,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
57,
57
},
aid2 {
14,
18,
16,
45,
19,
46,
18,
85,
33,
43,
27,
55,
24,
28,
114,
32,
42,
123,
43,
52,
29,
32,
35,
16,
19,
58,
17,
18,
22,
59,
17,
60,
61,
62,
24,
20,
63,
21,
64,
65,
31,
41,
66,
67,
68,
69,
25,
26,
36,
70,
32,
27,
71,
72,
30,
73,
74,
28,
75,
30,
76,
34,
43,
79,
77,
78,
44,
80,
81,
37,
40,
82,
38,
83,
84,
39,
86,
87,
40,
88,
42,
48,
89,
39,
90,
91,
92,
93,
50,
94,
95,
96,
47,
97,
51,
53,
98,
99,
100,
103,
104,
105,
52,
101,
102,
106,
107,
108,
51,
52,
54,
109,
110,
111,
112,
113,
115,
116,
117,
56,
118,
119,
120,
121,
122,
57,
124,
125,
126
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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,
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,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 16,
bottom 19,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 17,
top 22,
bottom 18,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 17,
bottom 14,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 15,
bottom 4,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 20,
bottom 14,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 41,
bottom 31,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 25,
top 26,
bottom 36,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 6,
top 28,
bottom 25,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 8,
top 27,
bottom 30,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 13,
top 34,
bottom 43,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 5,
top 37,
bottom 40,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 33,
top 42,
bottom 48,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 10,
top 47,
bottom 37,
below 97,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 51,
top 54,
bottom 52,
below 109,
parity counterclockwise,
type tetrahedral
},
planar {
left 36,
ltop 23,
lbottom 88,
right 40,
rtop 33,
rbottom 50,
parity any,
type planar
},
planar {
left 44,
ltop 31,
lbottom 53,
right 51,
rtop 113,
rbottom 49,
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
},
conformers {
{
x {
{ 80672, 10, -4 },
{ 68401, 10, -4 },
{ 56924, 10, -4 },
{ 80672, 10, -4 },
{ 7767, 10, -3 },
{ 120971, 10, -4 },
{ 105898, 10, -4 },
{ 120971, 10, -4 },
{ 113445, 10, -4 },
{ 78248, 10, -4 },
{ 94991, 10, -4 },
{ 45208, 10, -4 },
{ 10365, 10, -3 },
{ 72011, 10, -4 },
{ 89449, 10, -4 },
{ 71894, 10, -4 },
{ 80672, 10, -4 },
{ 89332, 10, -4 },
{ 63351, 10, -4 },
{ 54691, 10, -4 },
{ 54691, 10, -4 },
{ 92942, 10, -4 },
{ 9499, 10, -3 },
{ 97992, 10, -4 },
{ 10365, 10, -3 },
{ 9499, 10, -3 },
{ 112311, 10, -4 },
{ 112311, 10, -4 },
{ 9499, 10, -3 },
{ 10365, 10, -3 },
{ 46031, 10, -4 },
{ 10365, 10, -3 },
{ 7767, 10, -3 },
{ 9499, 10, -3 },
{ 112311, 10, -4 },
{ 8633, 10, -3 },
{ 69009, 10, -4 },
{ 10365, 10, -3 },
{ 112311, 10, -4 },
{ 8633, 10, -3 },
{ 63351, 10, -4 },
{ 69009, 10, -4 },
{ 8633, 10, -3 },
{ 46031, 10, -4 },
{ 7477, 10, -3 },
{ 47075, 10, -4 },
{ 61938, 10, -4 },
{ 69009, 10, -4 },
{ 49691, 10, -4 },
{ 9499, 10, -3 },
{ 54691, 10, -4 },
{ 52279, 10, -4 },
{ 3737, 10, -3 },
{ 39776, 10, -4 },
{ 129631, 10, -4 },
{ 33689, 10, -4 },
{ 23774, 10, -4 },
{ 67804, 10, -4 },
{ 95544, 10, -4 },
{ 65799, 10, -4 },
{ 7668, 10, -3 },
{ 84663, 10, -4 },
{ 67337, 10, -4 },
{ 48585, 10, -4 },
{ 5257, 10, -3 },
{ 54691, 10, -4 },
{ 87132, 10, -4 },
{ 95107, 10, -4 },
{ 98751, 10, -4 },
{ 89621, 10, -4 },
{ 99665, 10, -4 },
{ 107636, 10, -4 },
{ 9287, 10, -3 },
{ 88884, 10, -4 },
{ 11768, 10, -3 },
{ 112311, 10, -4 },
{ 107636, 10, -4 },
{ 99665, 10, -4 },
{ 87629, 10, -4 },
{ 39925, 10, -4 },
{ 4391, 10, -3 },
{ 83039, 10, -4 },
{ 9287, 10, -3 },
{ 88884, 10, -4 },
{ 80672, 10, -4 },
{ 114431, 10, -4 },
{ 118416, 10, -4 },
{ 8096, 10, -3 },
{ 62809, 10, -4 },
{ 107636, 10, -4 },
{ 99665, 10, -4 },
{ 118416, 10, -4 },
{ 114431, 10, -4 },
{ 66451, 10, -4 },
{ 6872, 10, -3 },
{ 60251, 10, -4 },
{ 74164, 10, -4 },
{ 6999, 10, -3 },
{ 78719, 10, -4 },
{ 7955, 10, -3 },
{ 67017, 10, -4 },
{ 59318, 10, -4 },
{ 48152, 10, -4 },
{ 4097, 10, -3 },
{ 45998, 10, -4 },
{ 62809, 10, -4 },
{ 69009, 10, -4 },
{ 75209, 10, -4 },
{ 45603, 10, -4 },
{ 9809, 10, -3 },
{ 100359, 10, -4 },
{ 9189, 10, -3 },
{ 59075, 10, -4 },
{ 120971, 10, -4 },
{ 4047, 10, -3 },
{ 32001, 10, -4 },
{ 3427, 10, -3 },
{ 34277, 10, -4 },
{ 41641, 10, -4 },
{ 132731, 10, -4 },
{ 135, 10, -1 },
{ 126531, 10, -4 },
{ 79057, 10, -4 },
{ 36061, 10, -4 },
{ 2, 10, 0 },
{ 21402, 10, -4 }
},
y {
{ -26399, 10, -4 },
{ -40927, 10, -4 },
{ -34061, 10, -4 },
{ -164, 10, -2 },
{ -2563, 10, -4 },
{ 22437, 10, -4 },
{ -32523, 10, -4 },
{ 42437, 10, -4 },
{ -19577, 10, -4 },
{ 26264, 10, -4 },
{ -12562, 10, -4 },
{ 33991, 10, -4 },
{ -7563, 10, -4 },
{ -21399, 10, -4 },
{ -31557, 10, -4 },
{ -31557, 10, -4 },
{ -3667, 10, -3 },
{ -21399, 10, -4 },
{ -26399, 10, -4 },
{ -21399, 10, -4 },
{ -114, 10, -2 },
{ -40927, 10, -4 },
{ 27437, 10, -4 },
{ -26399, 10, -4 },
{ 22437, 10, -4 },
{ 37437, 10, -4 },
{ 27437, 10, -4 },
{ 37437, 10, -4 },
{ -2563, 10, -4 },
{ 42437, 10, -4 },
{ -64, 10, -2 },
{ -17563, 10, -4 },
{ 7437, 10, -4 },
{ 7437, 10, -4 },
{ -2563, 10, -4 },
{ 22437, 10, -4 },
{ 12437, 10, -4 },
{ 12437, 10, -4 },
{ 7437, 10, -4 },
{ 12437, 10, -4 },
{ -64, 10, -2 },
{ 22437, 10, -4 },
{ -7563, 10, -4 },
{ 36, 10, -2 },
{ -48637, 10, -4 },
{ -32324, 10, -4 },
{ 29508, 10, -4 },
{ 2437, 10, -4 },
{ 17261, 10, -4 },
{ 17437, 10, -4 },
{ 86, 10, -2 },
{ 2692, 10, -3 },
{ 86, 10, -2 },
{ 15956, 10, -4 },
{ 27437, 10, -4 },
{ 23889, 10, -4 },
{ 22584, 10, -4 },
{ -14014, 10, -4 },
{ -30422, 10, -4 },
{ -30422, 10, -4 },
{ -41414, 10, -4 },
{ -41414, 10, -4 },
{ -31149, 10, -4 },
{ -20323, 10, -4 },
{ -27226, 10, -4 },
{ -52, 10, -2 },
{ -43093, 10, -4 },
{ -46737, 10, -4 },
{ -38762, 10, -4 },
{ 30537, 10, -4 },
{ 17688, 10, -4 },
{ 17688, 10, -4 },
{ 43263, 10, -4 },
{ 3636, 10, -3 },
{ 30537, 10, -4 },
{ 43637, 10, -4 },
{ 47187, 10, -4 },
{ 47187, 10, -4 },
{ 1687, 10, -4 },
{ -5323, 10, -4 },
{ -12226, 10, -4 },
{ 4337, 10, -4 },
{ 13263, 10, -4 },
{ 6361, 10, -4 },
{ -102, 10, -2 },
{ -8389, 10, -4 },
{ -1486, 10, -4 },
{ 25537, 10, -4 },
{ 12437, 10, -4 },
{ 17187, 10, -4 },
{ 17187, 10, -4 },
{ 6361, 10, -4 },
{ 13263, 10, -4 },
{ -11769, 10, -4 },
{ -33, 10, -2 },
{ -103, 10, -3 },
{ 18993, 10, -4 },
{ -52586, 10, -4 },
{ -53417, 10, -4 },
{ -44688, 10, -4 },
{ 33064, 10, -4 },
{ 35127, 10, -4 },
{ -26218, 10, -4 },
{ -31247, 10, -4 },
{ -3843, 10, -3 },
{ 2437, 10, -4 },
{ -3763, 10, -4 },
{ 2437, 10, -4 },
{ 21922, 10, -4 },
{ 12068, 10, -4 },
{ 20537, 10, -4 },
{ 22806, 10, -4 },
{ 4216, 10, -4 },
{ 48637, 10, -4 },
{ 1397, 10, -3 },
{ 117, 10, -2 },
{ 3231, 10, -4 },
{ 13093, 10, -4 },
{ 10042, 10, -4 },
{ 22068, 10, -4 },
{ 30537, 10, -4 },
{ 32806, 10, -4 },
{ 32411, 10, -4 },
{ 29617, 10, -4 },
{ 27503, 10, -4 },
{ 16856, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
crossed,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
14,
15,
16,
18,
19,
21,
23,
27,
28,
29,
33,
36,
37,
42,
49
},
aid2 {
58,
22,
2,
4,
3,
41,
36,
6,
8,
79,
40,
40,
48,
10,
54
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.21"
},
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 { 148, 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 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
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 7
},
{
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 '00000371F07E3C000000000000000000000000000000000000003C48
80000000000000000000001E00000800000D3CE180060208030006008802A1D218020000002000
00080801C8000813141600A12407500007A6009F2003D8ECF4CE00000000000000004000020000
008000000000000000'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 "(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-(3,3-di
deuterio(313C)prop-2-enyl)-1,14-dihydroxy-12-[2-[(1R,3R,4R)-4-hydroxy-3-methox
y-cyclohexyl]-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-di
oxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-(3,3-di
deuterio(313C)prop-2-enyl)-1,14-dihydroxy-12-[1-[(1R,3R,4R)-4-hydroxy-3-methox
ycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-diox
a-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone"
},
{
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 "(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-(
3,3-dideuterio(313C)prop-2-enyl)-1,14-dihydroxy-12-[1-[(1R,3
R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimeth
oxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]o
ctacos-18-ene-2,3,10,16-tetrone"
},
{
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 "(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-(3,3-di
deuterio(313C)prop-2-enyl)-1,14-dihydroxy-12-[1-[(1R,3R,4R)-4-hydroxy-3-methox
ycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-diox
a-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone"
},
{
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 "(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-(3,3-di
deuterio(313C)prop-2-enyl)-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-oxida
nyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-11,2
8-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone"
},
{
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 "(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-(3,3-di
deuterio(313C)prop-2-enyl)-1,14-dihydroxy-12-[2-[(1R,3R,4R)-4-hydroxy-3-methox
y-cyclohexyl]-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-di
oxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-diquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8
)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(2
9(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,
36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21?/t26-,28+,29+,30-,31+,3
2-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1/i1+1D2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QJJXYPPXXYFBGM-ALLBAVCESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "806.49788496"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H69NO12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "807.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C
=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2H][13C](=CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C
@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)C(=C[C
@@H]4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC)C)\C)[2H]"
},
{
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 { 178, 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 "806.49788496"
}
},
count {
heavy-atom 57,
atom-chiral 14,
atom-chiral-def 14,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 1,
bond-chiral-undef 1,
isotope-atom 3,
covalent-unit 1,
tautomers -1
}
}
}