PC-Compounds ::= {
{
id {
id cid 442986
},
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
},
element {
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,
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,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
36
},
aid2 {
10,
18,
13,
60,
14,
61,
18,
62,
21,
63,
24,
71,
25,
72,
28,
73,
29,
30,
33,
11,
12,
16,
13,
19,
37,
15,
23,
26,
14,
22,
16,
17,
18,
20,
38,
39,
40,
21,
29,
41,
25,
20,
42,
43,
44,
45,
24,
28,
24,
46,
47,
27,
48,
49,
50,
27,
51,
52,
53,
54,
55,
56,
30,
32,
57,
58,
31,
59,
35,
64,
65,
66,
67,
68,
34,
69,
70,
35,
36,
74,
75,
76,
77,
78,
79
},
order {
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
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 12,
bottom 11,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 19,
bottom 13,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 23,
bottom 15,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 14,
bottom 11,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 16,
bottom 13,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 12,
top 18,
bottom 20,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 14,
top 21,
bottom 29,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 4,
bottom 15,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 17,
bottom 24,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 22,
bottom 21,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 7,
top 27,
bottom 18,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 8,
top 21,
bottom 30,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 9,
top 31,
bottom 28,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 33,
top 36,
bottom 35,
below 74,
parity counterclockwise,
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
},
conformers {
{
x {
{ 48518, 10, -4 },
{ 49838, 10, -4 },
{ 75819, 10, -4 },
{ 2257, 10, -3 },
{ 75819, 10, -4 },
{ 62159, 10, -4 },
{ 3108, 10, -3 },
{ 89658, 10, -4 },
{ 93819, 10, -4 },
{ 5518, 10, -3 },
{ 51128, 10, -4 },
{ 4923, 10, -3 },
{ 58499, 10, -4 },
{ 67159, 10, -4 },
{ 38924, 10, -4 },
{ 65067, 10, -4 },
{ 75819, 10, -4 },
{ 32524, 10, -4 },
{ 40847, 10, -4 },
{ 34704, 10, -4 },
{ 75819, 10, -4 },
{ 58499, 10, -4 },
{ 53852, 10, -4 },
{ 67159, 10, -4 },
{ 3692, 10, -3 },
{ 59184, 10, -4 },
{ 47656, 10, -4 },
{ 84758, 10, -4 },
{ 84758, 10, -4 },
{ 93819, 10, -4 },
{ 103131, 10, -4 },
{ 82908, 10, -4 },
{ 103131, 10, -4 },
{ 112569, 10, -4 },
{ 112569, 10, -4 },
{ 12121, 10, -3 },
{ 47664, 10, -4 },
{ 30463, 10, -4 },
{ 65058, 10, -4 },
{ 71232, 10, -4 },
{ 83213, 10, -4 },
{ 42628, 10, -4 },
{ 35301, 10, -4 },
{ 30416, 10, -4 },
{ 29558, 10, -4 },
{ 56378, 10, -4 },
{ 52393, 10, -4 },
{ 58243, 10, -4 },
{ 58917, 10, -4 },
{ 71543, 10, -4 },
{ 30752, 10, -4 },
{ 58589, 10, -4 },
{ 65356, 10, -4 },
{ 59779, 10, -4 },
{ 46013, 10, -4 },
{ 53265, 10, -4 },
{ 80712, 10, -4 },
{ 88695, 10, -4 },
{ 93721, 10, -4 },
{ 49838, 10, -4 },
{ 75819, 10, -4 },
{ 2, 10, 0 },
{ 72719, 10, -4 },
{ 107067, 10, -4 },
{ 99085, 10, -4 },
{ 89001, 10, -4 },
{ 81761, 10, -4 },
{ 76815, 10, -4 },
{ 99085, 10, -4 },
{ 107067, 10, -4 },
{ 55959, 10, -4 },
{ 33629, 10, -4 },
{ 95858, 10, -4 },
{ 117944, 10, -4 },
{ 118677, 10, -4 },
{ 114659, 10, -4 },
{ 118089, 10, -4 },
{ 126567, 10, -4 },
{ 12433, 10, -3 }
},
y {
{ -15289, 10, -4 },
{ 20081, 10, -4 },
{ 5081, 10, -4 },
{ -1779, 10, -3 },
{ 35081, 10, -4 },
{ 38741, 10, -4 },
{ -34798, 10, -4 },
{ 39145, 10, -4 },
{ 14873, 10, -4 },
{ -668, 10, -4 },
{ 841, 10, -3 },
{ -9143, 10, -4 },
{ 15081, 10, -4 },
{ 10081, 10, -4 },
{ -8149, 10, -4 },
{ 363, 10, -4 },
{ 15081, 10, -4 },
{ -16831, 10, -4 },
{ 9642, 10, -4 },
{ 1307, 10, -4 },
{ 25081, 10, -4 },
{ 25081, 10, -4 },
{ -18888, 10, -4 },
{ 30081, 10, -4 },
{ -2668, 10, -3 },
{ -10103, 10, -4 },
{ -27716, 10, -4 },
{ 30428, 10, -4 },
{ 9734, 10, -4 },
{ 25289, 10, -4 },
{ 30858, 10, -4 },
{ 40255, 10, -4 },
{ 9304, 10, -4 },
{ 14656, 10, -4 },
{ 25506, 10, -4 },
{ 9623, 10, -4 },
{ 16172, 10, -4 },
{ -7333, 10, -4 },
{ -5837, 10, -4 },
{ -298, 10, -4 },
{ 19274, 10, -4 },
{ 15581, 10, -4 },
{ 12412, 10, -4 },
{ 5785, 10, -4 },
{ -2151, 10, -4 },
{ 30907, 10, -4 },
{ 24004, 10, -4 },
{ -23266, 10, -4 },
{ -15312, 10, -4 },
{ 34465, 10, -4 },
{ -2605, 10, -3 },
{ -16274, 10, -4 },
{ -10698, 10, -4 },
{ -3931, 10, -4 },
{ -33694, 10, -4 },
{ -30357, 10, -4 },
{ 5036, 10, -4 },
{ 4944, 10, -4 },
{ 33788, 10, -4 },
{ 26281, 10, -4 },
{ -1119, 10, -4 },
{ -23432, 10, -4 },
{ 4045, 10, -3 },
{ 35648, 10, -4 },
{ 35556, 10, -4 },
{ 41402, 10, -4 },
{ 46348, 10, -4 },
{ 39108, 10, -4 },
{ 4606, 10, -4 },
{ 4513, 10, -4 },
{ 38741, 10, -4 },
{ -4045, 10, -3 },
{ 39217, 10, -4 },
{ 17746, 10, -4 },
{ 24445, 10, -4 },
{ 31343, 10, -4 },
{ 4265, 10, -4 },
{ 6502, 10, -4 },
{ 1498, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
10,
11,
12,
13,
14,
15,
17,
18,
21,
24,
25,
28,
30,
34
},
aid2 {
16,
37,
26,
2,
3,
38,
41,
4,
5,
6,
7,
8,
59,
36
}
}
}
}
}
},
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 { 999, 10, 0 }
},
{
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 9
},
{
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 7
},
{
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 0
},
{
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 '00000371F07A3C000000000000000000000000000001A20000003C78
C1020489000060B00000001E00000800000F7CE180060208030006000000000000000000000000
00000000080000131002008000064000070000970001F0F0FF0F8000000000000000C200061000
30800184000C200000'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 "(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-6,10
,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]h
exacosane-1,10,11,12,14,22,23-heptol"
},
{
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 "(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-6,10
,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]h
exacosane-1,10,11,12,14,22,23-heptol"
},
{
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 "(1R,2S,6S,9S,10R,11S
,12S,14R,15S,18S,19S,22S,23S<
/I>,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexa
cosane-1,10,11,12,14,22,23-heptol"
},
{
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 "(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-6,10
,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]h
exacosane-1,10,11,12,14,22,23-heptol"
},
{
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 "(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-6,10
,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]h
exacosane-1,10,11,12,14,22,23-heptol"
},
{
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 "(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-6,10
,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]h
exacosane-1,10,11,12,14,22,23-heptol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)
11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36
-25/h14-20,29-35H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25
+,26-,27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MZHXYVMEVBEFAL-XXFAKQOHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -12, 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 "509.29886733"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H43NO8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "509.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)O)O)
C)O)O)O)(C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@
]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)O)O)C)O)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 { 154, 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 "509.29886733"
}
},
count {
heavy-atom 36,
atom-chiral 14,
atom-chiral-def 14,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}