PC-Compounds ::= {
{
id {
id cid 70181040
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
8,
14,
9,
38,
10,
39,
11,
40,
12,
41,
13,
42,
14,
9,
10,
32,
11,
33,
12,
34,
13,
35,
13,
36,
37,
15,
16,
43,
44,
17,
45,
46,
18,
47,
48,
19,
49,
50,
20,
51,
52,
23,
53,
54,
22,
24,
57,
58,
25,
55,
56,
28,
59,
60,
26,
61,
62,
27,
63,
64,
29,
65,
66,
30,
67,
68,
29,
69,
70,
31,
71,
72,
73,
74,
75
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 2,
top 11,
bottom 8,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 12,
bottom 8,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 9,
bottom 13,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 13,
bottom 10,
below 36,
parity counterclockwise,
type tetrahedral
},
planar {
left 28,
ltop 23,
lbottom 69,
right 29,
rtop 26,
rbottom 70,
parity same,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 48059, 10, -4 },
{ 5672, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 3732, 10, -3 },
{ 6538, 10, -3 },
{ 2, 10, 0 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 3732, 10, -3 },
{ 4923, 10, -3 },
{ 45244, 10, -4 },
{ 62131, 10, -4 },
{ 66116, 10, -4 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 70791, 10, -4 },
{ 74776, 10, -4 },
{ 6655, 10, -3 },
{ 62565, 10, -4 },
{ 79451, 10, -4 },
{ 83437, 10, -4 },
{ 74776, 10, -4 },
{ 70791, 10, -4 },
{ 62565, 10, -4 },
{ 6655, 10, -3 },
{ 7521, 10, -3 },
{ 71225, 10, -4 },
{ 83437, 10, -4 },
{ 79451, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 71225, 10, -4 },
{ 7521, 10, -3 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 9136, 10, -3 },
{ 9136, 10, -3 },
{ 45244, 10, -4 },
{ 4923, 10, -3 },
{ 5755, 10, -3 },
{ 5135, 10, -3 },
{ 4515, 10, -3 }
},
y {
{ -4595, 10, -3 },
{ -5595, 10, -3 },
{ -5595, 10, -3 },
{ -7595, 10, -3 },
{ -7595, 10, -3 },
{ -8595, 10, -3 },
{ -4595, 10, -3 },
{ -5595, 10, -3 },
{ -6095, 10, -3 },
{ -6095, 10, -3 },
{ -7095, 10, -3 },
{ -7095, 10, -3 },
{ -7595, 10, -3 },
{ -4095, 10, -3 },
{ -3095, 10, -3 },
{ -2595, 10, -3 },
{ -1595, 10, -3 },
{ -1095, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 4905, 10, -3 },
{ 5905, 10, -3 },
{ 1405, 10, -3 },
{ 4405, 10, -3 },
{ 6405, 10, -3 },
{ 3405, 10, -3 },
{ 7405, 10, -3 },
{ 1905, 10, -3 },
{ 2905, 10, -3 },
{ 7905, 10, -3 },
{ 8905, 10, -3 },
{ -5285, 10, -3 },
{ -6405, 10, -3 },
{ -5475, 10, -3 },
{ -7715, 10, -3 },
{ -7715, 10, -3 },
{ -7905, 10, -3 },
{ -5905, 10, -3 },
{ -5905, 10, -3 },
{ -8215, 10, -3 },
{ -8215, 10, -3 },
{ -8905, 10, -3 },
{ -25124, 10, -4 },
{ -32027, 10, -4 },
{ -31776, 10, -4 },
{ -24873, 10, -4 },
{ -10124, 10, -4 },
{ -17027, 10, -4 },
{ -16776, 10, -4 },
{ -9873, 10, -4 },
{ 4876, 10, -4 },
{ -2027, 10, -4 },
{ -1776, 10, -4 },
{ 5127, 10, -4 },
{ 57973, 10, -4 },
{ 64876, 10, -4 },
{ 50127, 10, -4 },
{ 43224, 10, -4 },
{ 19876, 10, -4 },
{ 12973, 10, -4 },
{ 42973, 10, -4 },
{ 49876, 10, -4 },
{ 65127, 10, -4 },
{ 58224, 10, -4 },
{ 35127, 10, -4 },
{ 28224, 10, -4 },
{ 72973, 10, -4 },
{ 79876, 10, -4 },
{ 1595, 10, -3 },
{ 3215, 10, -3 },
{ 80127, 10, -4 },
{ 73224, 10, -4 },
{ 8905, 10, -3 },
{ 9525, 10, -3 },
{ 8905, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
9,
10,
11,
12
},
aid2 {
2,
3,
4,
5
}
}
}
}
}
},
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 { 48, 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 7
},
{
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 17
},
{
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 '00000371F07838000000000000000000000000000000000000003000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
000808010000080110120001000240000580000B0003C8E8AC8000000000000000000200001000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]
(Z)-octadec-9-enoate"
},
{
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 "(Z)-9-octadecenoic acid
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3R,5S,6S)-2,3,4,5,6-penta
hydroxycyclohexyl] (Z)-octadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]
(Z)-octadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3R,5S,6S)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]
(Z)-octadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-octadec-9-enoic acid
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 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/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-
17-18(25)31-24-22(29)20(27)19(26)21(28)23(24)30/h9-10,19-24,26-30H,2-8,11-17H2
,1H3/b10-9-/t19?,20-,21+,22-,23-,24?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UUBDFBWHNNECKH-MONBFEIGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 43, 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 "444.30870374"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H44O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "444.6"
},
{
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)OC1C(C(C(C(C1O)O)O)O)O"
},
{
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)OC1[C@H]([C@H](C([C@H]([C@@H]1O)O
)O)O)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 { 127, 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 "444.30870374"
}
},
count {
heavy-atom 31,
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 1,
tautomers -1
}
}
}