PC-Compounds ::= {
{
id {
id cid 70630807
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
26,
26,
27,
27,
27
},
aid2 {
8,
39,
9,
42,
18,
57,
25,
27,
25,
7,
8,
11,
28,
9,
12,
29,
10,
30,
10,
31,
32,
33,
13,
34,
35,
15,
36,
14,
37,
38,
16,
40,
41,
17,
43,
19,
44,
45,
18,
46,
47,
20,
21,
22,
48,
49,
23,
50,
51,
26,
52,
25,
53,
54,
24,
55,
56,
58,
59,
60,
61,
62,
63,
64,
65
},
order {
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,
double,
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,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 11,
bottom 8,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 9,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 6,
bottom 10,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 7,
bottom 10,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 17,
bottom 20,
below 21,
parity any,
type tetrahedral
},
planar {
left 12,
ltop 7,
lbottom 36,
right 15,
rtop 17,
rbottom 43,
parity any,
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
},
conformers {
{
x {
{ 94491, 10, -4 },
{ 12297, 10, -3 },
{ 117689, 10, -4 },
{ 29511, 10, -4 },
{ 34863, 10, -4 },
{ 97279, 10, -4 },
{ 105369, 10, -4 },
{ 100369, 10, -4 },
{ 113459, 10, -4 },
{ 110369, 10, -4 },
{ 87768, 10, -4 },
{ 105369, 10, -4 },
{ 80337, 10, -4 },
{ 70826, 10, -4 },
{ 114029, 10, -4 },
{ 63395, 10, -4 },
{ 114029, 10, -4 },
{ 122689, 10, -4 },
{ 53884, 10, -4 },
{ 13135, 10, -3 },
{ 127689, 10, -4 },
{ 46453, 10, -4 },
{ 13135, 10, -3 },
{ 14001, 10, -3 },
{ 36942, 10, -4 },
{ 137689, 10, -4 },
{ 2, 10, 0 },
{ 96309, 10, -4 },
{ 99844, 10, -4 },
{ 94245, 10, -4 },
{ 117843, 10, -4 },
{ 109721, 10, -4 },
{ 116433, 10, -4 },
{ 90679, 10, -4 },
{ 82882, 10, -4 },
{ 99999, 10, -4 },
{ 77426, 10, -4 },
{ 85222, 10, -4 },
{ 97013, 10, -4 },
{ 73737, 10, -4 },
{ 6594, 10, -3 },
{ 127577, 10, -4 },
{ 119398, 10, -4 },
{ 60484, 10, -4 },
{ 6828, 10, -3 },
{ 111909, 10, -4 },
{ 107923, 10, -4 },
{ 56795, 10, -4 },
{ 48998, 10, -4 },
{ 13347, 10, -3 },
{ 137455, 10, -4 },
{ 124589, 10, -4 },
{ 43542, 10, -4 },
{ 51338, 10, -4 },
{ 129229, 10, -4 },
{ 125244, 10, -4 },
{ 111489, 10, -4 },
{ 14311, 10, -3 },
{ 145379, 10, -4 },
{ 13691, 10, -3 },
{ 140789, 10, -4 },
{ 140789, 10, -4 },
{ 21916, 10, -4 },
{ 14103, 10, -4 },
{ 18084, 10, -4 }
},
y {
{ -33907, 10, -4 },
{ -13216, 10, -4 },
{ 28232, 10, -4 },
{ -30711, 10, -4 },
{ -14238, 10, -4 },
{ -16307, 10, -4 },
{ -10429, 10, -4 },
{ -25817, 10, -4 },
{ -16307, 10, -4 },
{ -25817, 10, -4 },
{ -13216, 10, -4 },
{ -429, 10, -4 },
{ -19908, 10, -4 },
{ -16818, 10, -4 },
{ 4571, 10, -4 },
{ -23509, 10, -4 },
{ 14571, 10, -4 },
{ 19571, 10, -4 },
{ -20419, 10, -4 },
{ 24571, 10, -4 },
{ 10911, 10, -4 },
{ -2711, 10, -3 },
{ 34571, 10, -4 },
{ 39571, 10, -4 },
{ -2402, 10, -3 },
{ 10911, 10, -4 },
{ -27621, 10, -4 },
{ -10183, 10, -4 },
{ -7614, 10, -4 },
{ -24847, 10, -4 },
{ -20691, 10, -4 },
{ -31983, 10, -4 },
{ -27106, 10, -4 },
{ -7742, 10, -4 },
{ -9399, 10, -4 },
{ 2671, 10, -4 },
{ -25382, 10, -4 },
{ -23725, 10, -4 },
{ -39571, 10, -4 },
{ -11343, 10, -4 },
{ -13, 10, -1 },
{ -17365, 10, -4 },
{ 1471, 10, -4 },
{ -28983, 10, -4 },
{ -27326, 10, -4 },
{ 20397, 10, -4 },
{ 13495, 10, -4 },
{ -14944, 10, -4 },
{ -16602, 10, -4 },
{ 18745, 10, -4 },
{ 25648, 10, -4 },
{ 5542, 10, -4 },
{ -32584, 10, -4 },
{ -30927, 10, -4 },
{ 40397, 10, -4 },
{ 33495, 10, -4 },
{ 28232, 10, -4 },
{ 34202, 10, -4 },
{ 42671, 10, -4 },
{ 44941, 10, -4 },
{ 5542, 10, -4 },
{ 1628, 10, -3 },
{ -21724, 10, -4 },
{ -25705, 10, -4 },
{ -33518, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
crossed,
wavy
},
aid1 {
6,
7,
8,
9,
12,
18
},
aid2 {
11,
12,
1,
2,
15,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 475, 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 5
},
{
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 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 '00000371F07838000000000000000000000000000001800000000000
00000000000000000000001A00000800000D54A08002020800000600880020D208000000002000
0008080100000800141200010000400005C000081003C8C8E08E80000000000000000000000000
00000084000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-vinyl-hept-1-enyl)cyclopentyl]h
eptanoate"
},
{
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 "7-[(1R,2R,3R,5R)-2-(4-ethenyl-4-hydroxyhept-1-enyl)-3,5-di
hydroxycyclopentyl]heptanoic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
7-[(1R,2R,3R,5R)-2-(4-ethenyl-4-hydroxyhept-1-eny
l)-3,5-dihydroxycyclopentyl]heptanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
7-[(1R,2R,3R,5R)-2-(4-ethenyl-4-hydroxyhept-1-enyl)-3,5-dihydroxycyclopentyl]
heptanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
7-[(1R,2R,3R,5R)-2-(4-ethenyl-4-oxidanyl-hept-1-enyl)-3,5-bis(oxidanyl)cyclop
entyl]heptanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propyl-hexa-
1,5-dienyl)cyclopentyl]enanthic acid methyl 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/C22H38O5/c1-4-14-22(26,5-2)15-10-12-18-17(19(23)1
6-20(18)24)11-8-6-7-9-13-21(25)27-3/h5,10,12,17-20,23-24,26H,2,4,6-9,11,13-16H
2,1,3H3/t17-,18-,19-,20-,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 "VCZNTEUFECGYAN-JKXXWOPSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 36, 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 "382.27192431"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H38O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "382.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCC(CC=CC1C(CC(C1CCCCCCC(=O)OC)O)O)(C=C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCC(CC=C[C@H]1[C@@H](C[C@H]([C@@H]1CCCCCCC(=O)OC)O)O)(C=C
)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 { 87, 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 "382.27192431"
}
},
count {
heavy-atom 27,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}