PC-Compounds ::= {
{
id {
id cid 6449977
},
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,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148
},
element {
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,
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,
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,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
21,
22,
22,
22,
23,
23,
23,
23,
24,
24,
24,
25,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
35,
36,
37,
38,
38,
38,
38,
39,
39,
40,
40,
40,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
54,
54,
55,
55,
55,
56,
56,
56
},
aid2 {
7,
80,
3,
4,
6,
57,
5,
58,
59,
7,
60,
61,
8,
62,
63,
64,
65,
66,
67,
68,
9,
69,
10,
12,
11,
70,
71,
13,
72,
73,
74,
75,
76,
14,
77,
15,
22,
16,
78,
79,
19,
81,
82,
18,
20,
83,
84,
19,
40,
85,
32,
86,
87,
24,
26,
88,
89,
90,
91,
92,
27,
29,
93,
94,
35,
95,
96,
28,
31,
97,
98,
32,
43,
36,
99,
100,
37,
101,
102,
35,
44,
33,
34,
103,
104,
36,
45,
105,
41,
106,
107,
37,
46,
108,
109,
110,
39,
42,
111,
112,
41,
50,
113,
114,
115,
116,
47,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
48,
131,
49,
52,
51,
132,
133,
134,
135,
136,
53,
137,
138,
139,
140,
141,
54,
142,
55,
56,
143,
144,
145,
146,
147,
148
},
order {
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 4,
bottom 6,
below 57,
parity any,
type tetrahedral
},
planar {
left 8,
ltop 5,
lbottom 69,
right 9,
rtop 12,
rbottom 10,
parity opposite,
type planar
},
planar {
left 13,
ltop 11,
lbottom 77,
right 14,
rtop 22,
rbottom 15,
parity opposite,
type planar
},
planar {
left 18,
ltop 17,
lbottom 40,
right 19,
rtop 85,
rbottom 16,
parity opposite,
type planar
},
planar {
left 26,
ltop 21,
lbottom 43,
right 32,
rtop 105,
rbottom 20,
parity opposite,
type planar
},
planar {
left 29,
ltop 23,
lbottom 44,
right 35,
rtop 108,
rbottom 24,
parity opposite,
type planar
},
planar {
left 31,
ltop 25,
lbottom 45,
right 36,
rtop 109,
rbottom 27,
parity opposite,
type planar
},
planar {
left 34,
ltop 30,
lbottom 46,
right 37,
rtop 110,
rbottom 28,
parity opposite,
type planar
},
planar {
left 39,
ltop 38,
lbottom 50,
right 41,
rtop 116,
rbottom 33,
parity opposite,
type planar
},
planar {
left 47,
ltop 42,
lbottom 131,
right 48,
rtop 52,
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,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148
},
conformers {
{
x {
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 137953, 10, -4 },
{ 163933, 10, -4 },
{ 155273, 10, -4 },
{ 146613, 10, -4 },
{ 172594, 10, -4 },
{ 198574, 10, -4 },
{ 120632, 10, -4 },
{ 233215, 10, -4 },
{ 207235, 10, -4 },
{ 267856, 10, -4 },
{ 189914, 10, -4 },
{ 241876, 10, -4 },
{ 276517, 10, -4 },
{ 224555, 10, -4 },
{ 302497, 10, -4 },
{ 259196, 10, -4 },
{ 181254, 10, -4 },
{ 311158, 10, -4 },
{ 293837, 10, -4 },
{ 215895, 10, -4 },
{ 250536, 10, -4 },
{ 285177, 10, -4 },
{ 337139, 10, -4 },
{ 328478, 10, -4 },
{ 155273, 10, -4 },
{ 319818, 10, -4 },
{ 345799, 10, -4 },
{ 189914, 10, -4 },
{ 224555, 10, -4 },
{ 259196, 10, -4 },
{ 293837, 10, -4 },
{ 354459, 10, -4 },
{ 363119, 10, -4 },
{ 37178, 10, -3 },
{ 328478, 10, -4 },
{ 38044, 10, -3 },
{ 363119, 10, -4 },
{ 3891, 10, -2 },
{ 39776, 10, -3 },
{ 406421, 10, -4 },
{ 39776, 10, -3 },
{ 5672, 10, -3 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 64685, 10, -4 },
{ 72656, 10, -4 },
{ 4515, 10, -3 },
{ 5135, 10, -3 },
{ 5755, 10, -3 },
{ 30044, 10, -4 },
{ 38015, 10, -4 },
{ 77331, 10, -4 },
{ 98637, 10, -4 },
{ 90666, 10, -4 },
{ 99326, 10, -4 },
{ 107297, 10, -4 },
{ 79791, 10, -4 },
{ 85991, 10, -4 },
{ 92191, 10, -4 },
{ 111972, 10, -4 },
{ 133278, 10, -4 },
{ 125307, 10, -4 },
{ 2, 10, 0 },
{ 133967, 10, -4 },
{ 141938, 10, -4 },
{ 167919, 10, -4 },
{ 159948, 10, -4 },
{ 146613, 10, -4 },
{ 168608, 10, -4 },
{ 176579, 10, -4 },
{ 20256, 10, -3 },
{ 194589, 10, -4 },
{ 114432, 10, -4 },
{ 120632, 10, -4 },
{ 126832, 10, -4 },
{ 237201, 10, -4 },
{ 22923, 10, -3 },
{ 203249, 10, -4 },
{ 21122, 10, -3 },
{ 271842, 10, -4 },
{ 263871, 10, -4 },
{ 23789, 10, -3 },
{ 245861, 10, -4 },
{ 272531, 10, -4 },
{ 280502, 10, -4 },
{ 306483, 10, -4 },
{ 298512, 10, -4 },
{ 181254, 10, -4 },
{ 307172, 10, -4 },
{ 315143, 10, -4 },
{ 215895, 10, -4 },
{ 250536, 10, -4 },
{ 285177, 10, -4 },
{ 341124, 10, -4 },
{ 333153, 10, -4 },
{ 149073, 10, -4 },
{ 155273, 10, -4 },
{ 161473, 10, -4 },
{ 319818, 10, -4 },
{ 341813, 10, -4 },
{ 349784, 10, -4 },
{ 183714, 10, -4 },
{ 189914, 10, -4 },
{ 196114, 10, -4 },
{ 218355, 10, -4 },
{ 224555, 10, -4 },
{ 230755, 10, -4 },
{ 252996, 10, -4 },
{ 259196, 10, -4 },
{ 265396, 10, -4 },
{ 287637, 10, -4 },
{ 293837, 10, -4 },
{ 300037, 10, -4 },
{ 354459, 10, -4 },
{ 375765, 10, -4 },
{ 367794, 10, -4 },
{ 322278, 10, -4 },
{ 328478, 10, -4 },
{ 334678, 10, -4 },
{ 376454, 10, -4 },
{ 384425, 10, -4 },
{ 356919, 10, -4 },
{ 363119, 10, -4 },
{ 369319, 10, -4 },
{ 3891, 10, -2 },
{ 409521, 10, -4 },
{ 41179, 10, -3 },
{ 403321, 10, -4 },
{ 39156, 10, -3 },
{ 39776, 10, -3 },
{ 40396, 10, -3 }
},
y {
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -106, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -106, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -106, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -106, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -106, 10, -2 },
{ -6, 10, -2 },
{ -106, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -106, 10, -2 },
{ -37, 10, -2 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ 106, 10, -2 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ 106, 10, -2 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ 13, 10, -2 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ 106, 10, -2 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ 106, 10, -2 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ 106, 10, -2 },
{ 106, 10, -2 },
{ 106, 10, -2 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ 106, 10, -2 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ 106, 10, -2 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ 106, 10, -2 },
{ -969, 10, -4 },
{ 75, 10, -2 },
{ 9769, 10, -4 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 }
},
style {
annotation {
wavy
},
aid1 {
2
},
aid2 {
6
}
}
}
}
}
},
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 { 135, 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 1
},
{
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 32
},
{
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 '00000371F07C20000000000000000000000000000000000000000000
00000000000000000000001A00000800000D00A080020200000002008002204200000000002000
000008000000080010020001000040000480000800038040000E00000000000000000000000000
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 "(6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31
,35,39,43-undecamethyltetratetraconta-6,10,14,18,22,26,30,34,38,42-decaen-1-ol"
},
{
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 "(6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31
,35,39,43-undecamethyl-1-tetratetraconta-6,10,14,18,22,26,30,34,38,42-decaenol"
},
{
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 "(6E,10E,14E,18E,22E,26<
I>E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undec
amethyltetratetraconta-6,10,14,18,22,26,30,34,38,42-decaen-1-ol"
},
{
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 "(6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31
,35,39,43-undecamethyltetratetraconta-6,10,14,18,22,26,30,34,38,42-decaen-1-ol"
},
{
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 "(6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31
,35,39,43-undecamethyltetratetraconta-6,10,14,18,22,26,30,34,38,42-decaen-1-ol"
},
{
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 "(6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31
,35,39,43-undecamethyltetratetraconta-6,10,14,18,22,26,30,34,38,42-decaen-1-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C55H92O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15
-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(1
0)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,55-56H
,13-22,24,26,28,30,32,34,36,38,40,42-44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,
50-33+,51-35+,52-37+,53-39+,54-41+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BNAIICFZMLQZKW-CYAIWNQHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 199, 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 "768.71481755"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C55H92O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "769.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C
)CCC=C(C)CCC=C(C)CCC=C(C)C)CCO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/
CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCO"
},
{
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 { 202, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "768.71481755"
}
},
count {
heavy-atom 56,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 9,
bond-chiral-def 9,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}