PC-Compounds ::= {
{
id {
id cid 22833389
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
10,
12,
9,
15,
11,
16,
13,
43,
14,
26,
21,
68,
25,
69,
26,
10,
11,
31,
13,
32,
12,
33,
34,
35,
14,
36,
37,
38,
21,
39,
40,
25,
41,
42,
18,
19,
44,
45,
20,
46,
47,
22,
48,
49,
23,
50,
51,
54,
55,
24,
52,
53,
27,
56,
57,
26,
58,
59,
60,
61,
28,
62,
63,
29,
64,
65,
30,
66,
67,
70,
71,
72
},
order {
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,
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 9,
above 2,
top 10,
bottom 11,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 9,
bottom 13,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 12,
bottom 9,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 10,
bottom 14,
below 36,
parity clockwise,
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
},
conformers {
{
x {
{ 75961, 10, -4 },
{ 5027, 10, -3 },
{ 56993, 10, -4 },
{ 5921, 10, -3 },
{ 76531, 10, -4 },
{ 25896, 10, -4 },
{ 5925, 10, -3 },
{ 93852, 10, -4 },
{ 59781, 10, -4 },
{ 67871, 10, -4 },
{ 62871, 10, -4 },
{ 72871, 10, -4 },
{ 67871, 10, -4 },
{ 76531, 10, -4 },
{ 42839, 10, -4 },
{ 6106, 10, -3 },
{ 102512, 10, -4 },
{ 102512, 10, -4 },
{ 93852, 10, -4 },
{ 111172, 10, -4 },
{ 33328, 10, -4 },
{ 93852, 10, -4 },
{ 111172, 10, -4 },
{ 85191, 10, -4 },
{ 55182, 10, -4 },
{ 85191, 10, -4 },
{ 119832, 10, -4 },
{ 119832, 10, -4 },
{ 128493, 10, -4 },
{ 128493, 10, -4 },
{ 58811, 10, -4 },
{ 75444, 10, -4 },
{ 56747, 10, -4 },
{ 72223, 10, -4 },
{ 78935, 10, -4 },
{ 62501, 10, -4 },
{ 78652, 10, -4 },
{ 82637, 10, -4 },
{ 39928, 10, -4 },
{ 47724, 10, -4 },
{ 65367, 10, -4 },
{ 662, 10, -2 },
{ 5921, 10, -3 },
{ 104632, 10, -4 },
{ 108618, 10, -4 },
{ 100391, 10, -4 },
{ 96406, 10, -4 },
{ 91731, 10, -4 },
{ 87746, 10, -4 },
{ 113293, 10, -4 },
{ 117278, 10, -4 },
{ 95972, 10, -4 },
{ 99957, 10, -4 },
{ 36239, 10, -4 },
{ 28442, 10, -4 },
{ 109051, 10, -4 },
{ 105066, 10, -4 },
{ 83071, 10, -4 },
{ 79086, 10, -4 },
{ 50876, 10, -4 },
{ 50042, 10, -4 },
{ 121953, 10, -4 },
{ 125938, 10, -4 },
{ 117712, 10, -4 },
{ 113726, 10, -4 },
{ 130613, 10, -4 },
{ 134598, 10, -4 },
{ 2, 10, 0 },
{ 55606, 10, -4 },
{ 134693, 10, -4 },
{ 128493, 10, -4 },
{ 122293, 10, -4 }
},
y {
{ -3595, 10, -3 },
{ -3286, 10, -3 },
{ -53551, 10, -4 },
{ -15072, 10, -4 },
{ -5072, 10, -4 },
{ -43152, 10, -4 },
{ -79912, 10, -4 },
{ -5072, 10, -4 },
{ -3595, 10, -3 },
{ -30072, 10, -4 },
{ -45461, 10, -4 },
{ -45461, 10, -4 },
{ -20072, 10, -4 },
{ -15072, 10, -4 },
{ -39551, 10, -4 },
{ -62686, 10, -4 },
{ 29928, 10, -4 },
{ 39928, 10, -4 },
{ 24928, 10, -4 },
{ 44928, 10, -4 },
{ -36461, 10, -4 },
{ 14928, 10, -4 },
{ 54928, 10, -4 },
{ 9928, 10, -4 },
{ -70776, 10, -4 },
{ -72, 10, -4 },
{ 59928, 10, -4 },
{ 69928, 10, -4 },
{ 74928, 10, -4 },
{ 84928, 10, -4 },
{ -29826, 10, -4 },
{ -26213, 10, -4 },
{ -44491, 10, -4 },
{ -51627, 10, -4 },
{ -4675, 10, -3 },
{ -23172, 10, -4 },
{ -20898, 10, -4 },
{ -13996, 10, -4 },
{ -45026, 10, -4 },
{ -43368, 10, -4 },
{ -67146, 10, -4 },
{ -59219, 10, -4 },
{ -8872, 10, -4 },
{ 24102, 10, -4 },
{ 31004, 10, -4 },
{ 45754, 10, -4 },
{ 38851, 10, -4 },
{ 30754, 10, -4 },
{ 23851, 10, -4 },
{ 39102, 10, -4 },
{ 46004, 10, -4 },
{ 9102, 10, -4 },
{ 16004, 10, -4 },
{ -30987, 10, -4 },
{ -32644, 10, -4 },
{ 60754, 10, -4 },
{ 53851, 10, -4 },
{ 15754, 10, -4 },
{ 8851, 10, -4 },
{ -66316, 10, -4 },
{ -74243, 10, -4 },
{ 54102, 10, -4 },
{ 61004, 10, -4 },
{ 75754, 10, -4 },
{ 68851, 10, -4 },
{ 69102, 10, -4 },
{ 76004, 10, -4 },
{ -41236, 10, -4 },
{ -84928, 10, -4 },
{ 84928, 10, -4 },
{ 91128, 10, -4 },
{ 84928, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
9,
10,
11,
13
},
aid2 {
2,
32,
3,
4
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 42, 10, 1 }
},
{
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 8
},
{
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 3
},
{
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 20
},
{
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 '00000371F0783C000000000000000000000000000001200000000000
00000000000000000000001A00000800000814A080020208000006000800009008000000000000
00000001000000011012000000024000050000030001C8E8AC8000000000000000000000000000
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 "[(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)tetrahydrofura
n-2-yl]-2-hydroxy-ethyl] dodecanoate"
},
{
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 "dodecanoic acid
[(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)-2-oxolanyl]-2-hydroxyethyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2-[(2R,3R,4S)-3,4-bis(2-
hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl] dodecanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2
-hydroxyethyl] dodecanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethyloxy)oxolan-2-yl]
-2-oxidanyl-ethyl] dodecanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "lauric acid
[(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)tetrahydrofuran-2-yl]-2-hydroxy-e
thyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-20(26)29-16-18(
25)21-22(28-15-13-24)19(17-30-21)27-14-12-23/h18-19,21-25H,2-17H2,1H3/t18-,19+
,21-,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CRBBOOXGHMTWOC-NPDDRXJXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 28, 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 "434.28796829"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H42O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "434.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCC(=O)OCC(C1C(C(CO1)OCCO)OCCO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)OCCO)OCCO)O"
},
{
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 { 115, 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 "434.28796829"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}