PC-Compounds ::= {
{
id {
id cid 56589731
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
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,
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,
6,
6,
7,
8,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
18,
19,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
32,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
14,
15,
12,
44,
13,
45,
16,
47,
31,
37,
83,
37,
9,
15,
17,
18,
17,
18,
31,
81,
82,
13,
14,
38,
15,
39,
16,
40,
41,
42,
43,
46,
31,
20,
21,
48,
49,
22,
50,
51,
27,
52,
53,
28,
56,
57,
24,
25,
54,
55,
26,
58,
59,
29,
60,
61,
30,
62,
63,
32,
64,
65,
33,
66,
67,
34,
68,
69,
35,
70,
71,
36,
72,
73,
34,
74,
75,
37,
76,
77,
78,
79,
80
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 2,
top 13,
bottom 14,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 15,
bottom 12,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 16,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 8,
bottom 13,
below 41,
parity clockwise,
type tetrahedral
},
planar {
left 33,
ltop 28,
lbottom 74,
right 34,
rtop 75,
rbottom 29,
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
},
conformers {
{
x {
{ 90272, 10, -4 },
{ 71304, 10, -4 },
{ 64581, 10, -4 },
{ 103005, 10, -4 },
{ 103005, 10, -4 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 82182, 10, -4 },
{ 90272, 10, -4 },
{ 77182, 10, -4 },
{ 88993, 10, -4 },
{ 77182, 10, -4 },
{ 74092, 10, -4 },
{ 87182, 10, -4 },
{ 82182, 10, -4 },
{ 9306, 10, -3 },
{ 74092, 10, -4 },
{ 87182, 10, -4 },
{ 126613, 10, -4 },
{ 117953, 10, -4 },
{ 135273, 10, -4 },
{ 109292, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 65991, 10, -4 },
{ 4001, 10, -3 },
{ 143933, 10, -4 },
{ 100632, 10, -4 },
{ 74651, 10, -4 },
{ 3135, 10, -3 },
{ 9306, 10, -3 },
{ 152594, 10, -4 },
{ 91972, 10, -4 },
{ 83312, 10, -4 },
{ 2269, 10, -3 },
{ 161254, 10, -4 },
{ 1403, 10, -3 },
{ 71058, 10, -4 },
{ 73122, 10, -4 },
{ 93306, 10, -4 },
{ 76658, 10, -4 },
{ 87487, 10, -4 },
{ 94769, 10, -4 },
{ 73826, 10, -4 },
{ 59974, 10, -4 },
{ 68195, 10, -4 },
{ 106649, 10, -4 },
{ 130598, 10, -4 },
{ 122628, 10, -4 },
{ 113967, 10, -4 },
{ 121938, 10, -4 },
{ 131288, 10, -4 },
{ 139258, 10, -4 },
{ 61316, 10, -4 },
{ 53346, 10, -4 },
{ 113278, 10, -4 },
{ 105307, 10, -4 },
{ 44685, 10, -4 },
{ 52656, 10, -4 },
{ 62006, 10, -4 },
{ 69976, 10, -4 },
{ 43996, 10, -4 },
{ 36025, 10, -4 },
{ 147919, 10, -4 },
{ 139948, 10, -4 },
{ 96647, 10, -4 },
{ 104617, 10, -4 },
{ 78637, 10, -4 },
{ 70666, 10, -4 },
{ 27365, 10, -4 },
{ 35335, 10, -4 },
{ 148608, 10, -4 },
{ 156579, 10, -4 },
{ 91972, 10, -4 },
{ 83312, 10, -4 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 164354, 10, -4 },
{ 166623, 10, -4 },
{ 158154, 10, -4 },
{ 92637, 10, -4 },
{ 82826, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 23561, 10, -4 },
{ 596, 10, -3 },
{ 26651, 10, -4 },
{ 7005, 10, -4 },
{ 61872, 10, -4 },
{ 112068, 10, -4 },
{ 97068, 10, -4 },
{ 39438, 10, -4 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 72052, 10, -4 },
{ 1405, 10, -3 },
{ 23561, 10, -4 },
{ 1405, 10, -3 },
{ 29438, 10, -4 },
{ 596, 10, -3 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 112068, 10, -4 },
{ 107068, 10, -4 },
{ 107068, 10, -4 },
{ 112068, 10, -4 },
{ 112068, 10, -4 },
{ 107068, 10, -4 },
{ 107068, 10, -4 },
{ 112068, 10, -4 },
{ 112068, 10, -4 },
{ 107068, 10, -4 },
{ 112068, 10, -4 },
{ 107068, 10, -4 },
{ 62917, 10, -4 },
{ 107068, 10, -4 },
{ 112068, 10, -4 },
{ 107068, 10, -4 },
{ 112068, 10, -4 },
{ 112068, 10, -4 },
{ 107068, 10, -4 },
{ 1502, 10, -3 },
{ 29684, 10, -4 },
{ 1502, 10, -3 },
{ 32253, 10, -4 },
{ 3242, 10, -4 },
{ 0, 10, 0 },
{ 296, 10, -4 },
{ 22502, 10, -4 },
{ 434, 10, -2 },
{ 1989, 10, -4 },
{ 116818, 10, -4 },
{ 116818, 10, -4 },
{ 102319, 10, -4 },
{ 102319, 10, -4 },
{ 102319, 10, -4 },
{ 102319, 10, -4 },
{ 116818, 10, -4 },
{ 116818, 10, -4 },
{ 116818, 10, -4 },
{ 116818, 10, -4 },
{ 102319, 10, -4 },
{ 102319, 10, -4 },
{ 102319, 10, -4 },
{ 102319, 10, -4 },
{ 116818, 10, -4 },
{ 116818, 10, -4 },
{ 116818, 10, -4 },
{ 116818, 10, -4 },
{ 102319, 10, -4 },
{ 102319, 10, -4 },
{ 116818, 10, -4 },
{ 116818, 10, -4 },
{ 102319, 10, -4 },
{ 102319, 10, -4 },
{ 102319, 10, -4 },
{ 102319, 10, -4 },
{ 118268, 10, -4 },
{ 100868, 10, -4 },
{ 116818, 10, -4 },
{ 116818, 10, -4 },
{ 106699, 10, -4 },
{ 115168, 10, -4 },
{ 117438, 10, -4 },
{ 77068, 10, -4 },
{ 727, 10, -2 },
{ 108968, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
8,
8,
9,
10,
10,
12,
13,
14,
15
},
aid2 {
9,
17,
18,
17,
18,
2,
3,
16,
8
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.01.05"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 537, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 18
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07BB8000000000000000000000000000001624000000000
00000000000000018000001E00180800000814E18306071806481600AA0023F33C0010800B3280
A01D48018800088358120089201E40000F88021B0003F8F8A28000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro
furan-2-yl]-1,2,4-triazole-3-carboxamide;(E)-octadec-9-enoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolany
l]-1,2,4-triazole-3-carboxamide;(E)-9-octadecenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy
-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;(E)-octadec
-9-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-y
l]-1,2,4-triazole-3-carboxamide;(E)-octadec-9-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan
-2-yl]-1,2,4-triazole-3-carboxamide;(E)-octadec-9-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-
2-yl]-1,2,4-triazole-3-carboxamide;elaidic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H34O2.C8H12N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13
-14-15-16-17-18(19)20;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h9-10H,2-8
,11-17H2,1H3,(H,19,20);2-5,8,13-15H,1H2,(H2,9,16)/b10-9+;/t;3-,4-,5-,8-/m.1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IGHSGJHLXDDNKN-GCEPRZJHSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "526.33664982"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H46N4O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "526.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCC=CCCCCCCCC(=O)O.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCC/C=C/CCCCCCCC(=O)O.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([
C@H](O2)CO)O)O)C(=O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 181, 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 "526.33664982"
}
},
count {
heavy-atom 37,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}