PC-Compounds ::= {
{
id {
id cid 72370
},
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,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
37,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
53,
53,
53
},
aid2 {
12,
13,
13,
14,
14,
19,
17,
29,
20,
93,
24,
95,
40,
43,
34,
38,
117,
52,
123,
52,
15,
17,
25,
16,
20,
18,
28,
16,
54,
55,
56,
57,
23,
58,
22,
31,
59,
21,
27,
60,
30,
61,
22,
32,
62,
63,
64,
26,
65,
66,
26,
29,
33,
67,
68,
69,
70,
71,
34,
35,
72,
30,
73,
39,
74,
75,
76,
77,
78,
79,
80,
81,
44,
82,
83,
36,
46,
84,
85,
38,
47,
86,
38,
40,
48,
87,
88,
90,
91,
92,
41,
89,
42,
50,
94,
45,
96,
97,
45,
49,
98,
101,
102,
103,
99,
100,
104,
105,
106,
107,
108,
109,
110,
111,
112,
51,
52,
113,
114,
115,
116,
53,
118,
119,
120,
121,
122
},
order {
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,
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,
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 12,
above 1,
top 15,
bottom 17,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 2,
bottom 16,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 3,
bottom 18,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 12,
bottom 23,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 14,
top 22,
bottom 31,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 21,
bottom 27,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 13,
bottom 30,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 19,
top 32,
bottom 22,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 29,
bottom 26,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 19,
top 35,
bottom 34,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 39,
bottom 24,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 34,
top 47,
bottom 38,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 38,
top 40,
bottom 48,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 9,
top 37,
bottom 36,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 7,
top 37,
bottom 41,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 40,
top 50,
bottom 42,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 7,
top 45,
bottom 49,
below 98,
parity any,
type tetrahedral
},
tetrahedral {
center 49,
above 43,
top 51,
bottom 52,
below 113,
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 {
{ 132013, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 120263, 10, -4 },
{ 141244, 10, -4 },
{ 133923, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 128923, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 118923, 10, -4 },
{ 115833, 10, -4 },
{ 128923, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 132583, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 137583, 10, -4 },
{ 128923, 10, -4 },
{ 138434, 10, -4 },
{ 137583, 10, -4 },
{ 89282, 10, -4 },
{ 123923, 10, -4 },
{ 120263, 10, -4 },
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 89282, 10, -4 },
{ 123923, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 111603, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 128923, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 112859, 10, -4 },
{ 119571, 10, -4 },
{ 112733, 10, -4 },
{ 110169, 10, -4 },
{ 121562, 10, -4 },
{ 115263, 10, -4 },
{ 105304, 10, -4 },
{ 137953, 10, -4 },
{ 92573, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 143689, 10, -4 },
{ 139704, 10, -4 },
{ 136518, 10, -4 },
{ 14433, 10, -3 },
{ 14035, 10, -3 },
{ 139704, 10, -4 },
{ 143689, 10, -4 },
{ 94651, 10, -4 },
{ 123923, 10, -4 },
{ 114893, 10, -4 },
{ 137953, 10, -4 },
{ 127023, 10, -4 },
{ 129292, 10, -4 },
{ 120823, 10, -4 },
{ 92382, 10, -4 },
{ 83913, 10, -4 },
{ 86182, 10, -4 },
{ 119174, 10, -4 },
{ 119174, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 66592, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 53342, 10, -4 },
{ 108503, 10, -4 },
{ 106233, 10, -4 },
{ 114703, 10, -4 },
{ 146613, 10, -4 },
{ 4269, 10, -3 },
{ 140123, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 4269, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 123554, 10, -4 },
{ 132023, 10, -4 },
{ 134292, 10, -4 },
{ 77522, 10, -4 },
{ 75252, 10, -4 },
{ 83722, 10, -4 },
{ 65762, 10, -4 },
{ 71962, 10, -4 },
{ 78162, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 57932, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ -3573, 10, -4 },
{ 7304, 10, -4 },
{ 12304, 10, -4 },
{ -28084, 10, -4 },
{ 2304, 10, -4 },
{ -51744, 10, -4 },
{ 27304, 10, -4 },
{ 27304, 10, -4 },
{ 27304, 10, -4 },
{ 57304, 10, -4 },
{ 42304, 10, -4 },
{ -13084, 10, -4 },
{ 2304, 10, -4 },
{ 17304, 10, -4 },
{ -13084, 10, -4 },
{ -3573, 10, -4 },
{ -23084, 10, -4 },
{ 27304, 10, -4 },
{ 17304, 10, -4 },
{ 7304, 10, -4 },
{ 27304, 10, -4 },
{ 32304, 10, -4 },
{ -28084, 10, -4 },
{ -43084, 10, -4 },
{ -16174, 10, -4 },
{ -38084, 10, -4 },
{ 12304, 10, -4 },
{ 22304, 10, -4 },
{ -38084, 10, -4 },
{ 17304, 10, -4 },
{ 32304, 10, -4 },
{ 32304, 10, -4 },
{ -51744, 10, -4 },
{ 17304, 10, -4 },
{ 2304, 10, -4 },
{ 12304, 10, -4 },
{ 12304, 10, -4 },
{ 17304, 10, -4 },
{ -43084, 10, -4 },
{ 17304, 10, -4 },
{ 12304, 10, -4 },
{ 17304, 10, -4 },
{ 32304, 10, -4 },
{ -60404, 10, -4 },
{ 27304, 10, -4 },
{ -2696, 10, -4 },
{ 2304, 10, -4 },
{ 2304, 10, -4 },
{ 42304, 10, -4 },
{ 2304, 10, -4 },
{ 47304, 10, -4 },
{ 47304, 10, -4 },
{ 57304, 10, -4 },
{ -14373, 10, -4 },
{ -1925, 10, -3 },
{ 1796, 10, -4 },
{ -6095, 10, -4 },
{ -18834, 10, -4 },
{ 33504, 10, -4 },
{ 21554, 10, -4 },
{ 10405, 10, -4 },
{ 24205, 10, -4 },
{ 37054, 10, -4 },
{ 37054, 10, -4 },
{ -29161, 10, -4 },
{ -22258, 10, -4 },
{ -22071, 10, -4 },
{ -1809, 10, -3 },
{ -10278, 10, -4 },
{ -4391, 10, -3 },
{ -37007, 10, -4 },
{ 9204, 10, -4 },
{ 28504, 10, -4 },
{ -34984, 10, -4 },
{ 20404, 10, -4 },
{ 26935, 10, -4 },
{ 35404, 10, -4 },
{ 37674, 10, -4 },
{ 37674, 10, -4 },
{ 35404, 10, -4 },
{ 26935, 10, -4 },
{ -47759, 10, -4 },
{ -55729, 10, -4 },
{ -3522, 10, -4 },
{ 3381, 10, -4 },
{ 9204, 10, -4 },
{ 9204, 10, -4 },
{ 20404, 10, -4 },
{ 21554, 10, -4 },
{ -37715, 10, -4 },
{ -46184, 10, -4 },
{ -48453, 10, -4 },
{ 5404, 10, -4 },
{ 9204, 10, -4 },
{ -51744, 10, -4 },
{ 18381, 10, -4 },
{ 11478, 10, -4 },
{ 35404, 10, -4 },
{ 33131, 10, -4 },
{ 26228, 10, -4 },
{ -63505, 10, -4 },
{ -65774, 10, -4 },
{ -57304, 10, -4 },
{ 2674, 10, -4 },
{ -5796, 10, -4 },
{ -8065, 10, -4 },
{ 2304, 10, -4 },
{ -3896, 10, -4 },
{ 2304, 10, -4 },
{ 2304, 10, -4 },
{ -3896, 10, -4 },
{ 2304, 10, -4 },
{ 48505, 10, -4 },
{ 2304, 10, -4 },
{ -3896, 10, -4 },
{ 2304, 10, -4 },
{ 30404, 10, -4 },
{ 41478, 10, -4 },
{ 48381, 10, -4 },
{ 57304, 10, -4 },
{ 63505, 10, -4 },
{ 57304, 10, -4 },
{ 60404, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wavy,
wedge-down
},
aid1 {
12,
13,
14,
17,
18,
19,
20,
21,
24,
27,
29,
36,
37,
38,
40,
41,
43,
49
},
aid2 {
25,
1,
3,
58,
31,
60,
5,
32,
6,
35,
39,
47,
48,
9,
89,
50,
45,
51
}
}
}
}
}
},
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 { 132, 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 11
},
{
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 4
},
{
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 12
},
{
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 '00000371F07C3C000000000000000000000000000001200000002448
91000000000000000000001A00000800000D54A080020208000006008800A0D208000000002000
0008080100000811141600210022500005E0000F3003C8ECFCCE00000000000000000000000000
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 "(2R)-2-[(5S,6R)-6-[(1S,2S,3S,5R)-5-[(3S,5R,7S,9S,10S,12R,1
5R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-15-hydroxy-
3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-2-hydroxy
-1,3-dimethyl-4-oxo-heptyl]-5-methyl-tetrahydropyran-2-yl]butanoic acid"
},
{
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 "(2R)-2-[(5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5R,7S,9S,10S,12R,1
5R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-2-oxanyl]-15-hydroxy-3,10,12-trim
ethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-
oxooctan-2-yl]-5-methyl-2-oxanyl]butanoic acid"
},
{
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 "(2R)-2-[(5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5R,7S,9S,10S
,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6
-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57
.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-
5-methyloxan-2-yl]butanoic acid"
},
{
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 "(2R)-2-[(5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5R,7S,9S,10S,12R,1
5R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trim
ethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-
oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid"
},
{
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 "(2R)-2-[(5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5R,7S,9S,10S,12R,1
5R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-oxidanyl-oxan-2-yl]-3,10,12-trimethyl-15-
oxidanyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-4-methyl-3-oxidany
l-5-oxidanylidene-octan-2-yl]-5-methyl-oxan-2-yl]butanoic acid"
},
{
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 "(2R)-2-[(5S,6R)-6-[(1S,2S,3S,5R)-5-[(3S,5R,7S,9S,10S,12R,1
5R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-15-hydroxy-
3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-2-hydroxy
-4-keto-1,3-dimethyl-heptyl]-5-methyl-tetrahydropyran-2-yl]butyric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-3
1)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)
21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,
11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31?,32+,
33+,34+,36+,37-,39-,40+,41+,42+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KQXDHUJYNAXLNZ-SDCJTGBBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 57, 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 "750.49181304"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C42H70O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "751.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3
)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C(=O)O"
},
{
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]([C@@H]1[C@H](C[C@H]([C@@]2(O1)C=C[C@H]([C@]3(O2)CC
[C@@](O3)(C)[C@H]4CC[C@@]([C@@H](O4)C)(CC)O)O)C)C)C(=O)[C@@H](C)[C@H]([C@H](C)
[C@H]5[C@H](CCC(O5)[C@@H](CC)C(=O)O)C)O"
},
{
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 { 161, 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 "750.49181304"
}
},
count {
heavy-atom 53,
atom-chiral 18,
atom-chiral-def 17,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}