PC-Compounds ::= {
{
id {
id cid 54081983
},
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 {
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
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
},
aid2 {
3,
6,
12,
21,
4,
7,
13,
22,
5,
23,
24,
5,
25,
26,
27,
28,
8,
29,
30,
10,
31,
32,
9,
33,
34,
11,
35,
36,
14,
37,
38,
16,
17,
39,
40,
41,
42,
45,
46,
47,
15,
43,
44,
18,
19,
48,
20,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
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
}
},
stereo {
tetrahedral {
center 1,
above 3,
top 6,
bottom 12,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 2,
above 4,
top 7,
bottom 13,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 16,
bottom 17,
below 39,
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 {
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 123923, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 132583, 10, -4 },
{ 141244, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 149904, 10, -4 },
{ 141244, 10, -4 },
{ 2, 10, 0 },
{ 66592, 10, -4 },
{ 111972, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 119248, 10, -4 },
{ 111278, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 119938, 10, -4 },
{ 127908, 10, -4 },
{ 4269, 10, -3 },
{ 65762, 10, -4 },
{ 71962, 10, -4 },
{ 78162, 10, -4 },
{ 136569, 10, -4 },
{ 128598, 10, -4 },
{ 100403, 10, -4 },
{ 106603, 10, -4 },
{ 112803, 10, -4 },
{ 135874, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 153004, 10, -4 },
{ 155273, 10, -4 },
{ 146804, 10, -4 },
{ 135044, 10, -4 },
{ 141244, 10, -4 },
{ 147444, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 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 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -75, 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 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ -6, 10, -2 },
{ -75, 10, -2 },
{ -137, 10, -2 },
{ -75, 10, -2 },
{ 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 },
{ 2131, 10, -4 },
{ 106, 10, -2 },
{ 12869, 10, -4 },
{ -75, 10, -2 },
{ -137, 10, -2 },
{ -75, 10, -2 },
{ 7869, 10, -4 },
{ -6, 10, -2 },
{ -2869, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wavy
},
aid1 {
1,
2,
11
},
aid2 {
12,
13,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 194, 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 0
},
{
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 0
},
{
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 13
},
{
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 '00000371F07800000000000000000000000000000000000000000000
00000000000000000000001800000000000D008000000200000000000000000000000000000000
000000000000000000020000000000000000000000010080C00E00000000000000000000000000
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 "(6R,10R)-2,6,10,14-tetramethylhexadecane"
},
{
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 "(6R,10R)-2,6,10,14-tetramethylhexadecane"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6R,10R)-2,6,10,14-tetramethylhexadecane"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6R,10R)-2,6,10,14-tetramethylhexadecane"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6R,10R)-2,6,10,14-tetramethylhexadecane"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6R,10R)-2,6,10,14-tetramethylhexadecane"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-
11-17(2)3/h17-20H,7-16H2,1-6H3/t18?,19-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GGYKPYDKXLHNTI-FXJNCMGBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 99, 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 "282.328651340"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H42"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "282.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)CCCC(C)CCCC(C)CCCC(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)CCC[C@@H](C)CCC[C@H](C)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 { 0, 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 "282.328651340"
}
},
count {
heavy-atom 20,
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
}
}
}