PC-Compounds ::= {
{
id {
id cid 468706
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
22,
62,
22,
5,
8,
13,
23,
6,
9,
16,
24,
7,
25,
26,
7,
27,
28,
29,
30,
10,
31,
32,
11,
33,
34,
12,
35,
36,
15,
37,
38,
14,
39,
40,
41,
42,
43,
18,
19,
44,
17,
45,
46,
47,
48,
49,
20,
21,
50,
22,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
order {
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
}
},
stereo {
tetrahedral {
center 3,
above 5,
top 13,
bottom 8,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 6,
top 9,
bottom 16,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 18,
bottom 19,
below 44,
parity any,
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
},
conformers {
{
x {
{ 158564, 10, -4 },
{ 149904, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 123923, 10, -4 },
{ 97942, 10, -4 },
{ 132583, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 141244, 10, -4 },
{ 132583, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 149904, 10, -4 },
{ 92573, 10, -4 },
{ 68671, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 127908, 10, -4 },
{ 119938, 10, -4 },
{ 91742, 10, -4 },
{ 97942, 10, -4 },
{ 104142, 10, -4 },
{ 137953, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 },
{ 2866, 10, -3 },
{ 145229, 10, -4 },
{ 137258, 10, -4 },
{ 126383, 10, -4 },
{ 132583, 10, -4 },
{ 138783, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 163933, 10, -4 }
},
y {
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ -75, 10, -2 },
{ -137, 10, -2 },
{ -75, 10, -2 },
{ -6, 10, -2 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ -75, 10, -2 },
{ -137, 10, -2 },
{ -75, 10, -2 },
{ 87, 10, -2 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ -75, 10, -2 },
{ -137, 10, -2 },
{ -75, 10, -2 },
{ 12869, 10, -4 },
{ 106, 10, -2 },
{ 2131, 10, -4 },
{ -75, 10, -2 },
{ -137, 10, -2 },
{ -75, 10, -2 },
{ 44, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy
},
aid1 {
3,
4,
14
},
aid2 {
13,
16,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 273, 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 2
},
{
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 1
},
{
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 14
},
{
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 '00000371F07830000000000000000000000000000000000000000000
00000000000000000000001A00000800000D008080000208000002000800009008000000000000
0000000100000000001200000000400004000000000188C8E08E00000000000000000000000000
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 "(7R,11R)-3,7,11,15-tetramethylhexadecanoic 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 "(7R,11R)-3,7,11,15-tetramethylhexadecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(7R,11R)-3,7,11,15-tetramethylhexadecanoic
acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(7R,11R)-3,7,11,15-tetramethylhexadecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(7R,11R)-3,7,11,15-tetramethylhexadecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(7R,11R)-3,7,11,15-tetramethylpalmitic 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/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14
-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RLCKHJSFHOZMDR-PWCSWUJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 83, 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 "312.302830514"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H40O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "312.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H](CCC[C@@H](C)CCCC(C)CC(=O)O)CCCC(C)C"
},
{
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 { 373, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "312.302830514"
}
},
count {
heavy-atom 22,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}