PC-Compounds ::= {
{
id {
id cid 70628062
},
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
},
element {
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,
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,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
9,
38,
10,
39,
15,
51,
18,
24,
27,
63,
27,
8,
9,
12,
28,
10,
13,
29,
11,
30,
11,
31,
32,
33,
17,
34,
35,
14,
36,
15,
37,
16,
40,
18,
19,
20,
21,
41,
42,
43,
44,
45,
46,
47,
48,
49,
22,
50,
23,
52,
53,
25,
54,
55,
26,
56,
57,
27,
58,
59,
60,
61,
62
},
order {
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,
double,
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
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 12,
bottom 9,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 10,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 11,
bottom 7,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 8,
bottom 11,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 14,
bottom 16,
below 40,
parity any,
type tetrahedral
},
planar {
left 13,
ltop 8,
lbottom 36,
right 14,
rtop 37,
rbottom 15,
parity opposite,
type planar
},
planar {
left 17,
ltop 12,
lbottom 41,
right 21,
rtop 22,
rbottom 50,
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
},
conformers {
{
x {
{ 7482, 10, -3 },
{ 103299, 10, -4 },
{ 85698, 10, -4 },
{ 111679, 10, -4 },
{ 25896, 10, -4 },
{ 20544, 10, -4 },
{ 77608, 10, -4 },
{ 85698, 10, -4 },
{ 80698, 10, -4 },
{ 93788, 10, -4 },
{ 90698, 10, -4 },
{ 68097, 10, -4 },
{ 85698, 10, -4 },
{ 94358, 10, -4 },
{ 94358, 10, -4 },
{ 103018, 10, -4 },
{ 60666, 10, -4 },
{ 111679, 10, -4 },
{ 98018, 10, -4 },
{ 108018, 10, -4 },
{ 51155, 10, -4 },
{ 49076, 10, -4 },
{ 39565, 10, -4 },
{ 120339, 10, -4 },
{ 37486, 10, -4 },
{ 120339, 10, -4 },
{ 27976, 10, -4 },
{ 73224, 10, -4 },
{ 91222, 10, -4 },
{ 83512, 10, -4 },
{ 94758, 10, -4 },
{ 9005, 10, -3 },
{ 96762, 10, -4 },
{ 71008, 10, -4 },
{ 63211, 10, -4 },
{ 80328, 10, -4 },
{ 99727, 10, -4 },
{ 77342, 10, -4 },
{ 107906, 10, -4 },
{ 88989, 10, -4 },
{ 61955, 10, -4 },
{ 113799, 10, -4 },
{ 117784, 10, -4 },
{ 103388, 10, -4 },
{ 94918, 10, -4 },
{ 92649, 10, -4 },
{ 102649, 10, -4 },
{ 111118, 10, -4 },
{ 113388, 10, -4 },
{ 46548, 10, -4 },
{ 85698, 10, -4 },
{ 55272, 10, -4 },
{ 49939, 10, -4 },
{ 33369, 10, -4 },
{ 38702, 10, -4 },
{ 122459, 10, -4 },
{ 126445, 10, -4 },
{ 43682, 10, -4 },
{ 38349, 10, -4 },
{ 126539, 10, -4 },
{ 120339, 10, -4 },
{ 114139, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -38907, 10, -4 },
{ -18216, 10, -4 },
{ 14571, 10, -4 },
{ 29571, 10, -4 },
{ 13707, 10, -4 },
{ -2766, 10, -4 },
{ -21307, 10, -4 },
{ -15429, 10, -4 },
{ -30817, 10, -4 },
{ -21307, 10, -4 },
{ -30817, 10, -4 },
{ -18216, 10, -4 },
{ -5429, 10, -4 },
{ -429, 10, -4 },
{ 9571, 10, -4 },
{ 14571, 10, -4 },
{ -24908, 10, -4 },
{ 19571, 10, -4 },
{ 23232, 10, -4 },
{ 5911, 10, -4 },
{ -21818, 10, -4 },
{ -12036, 10, -4 },
{ -8946, 10, -4 },
{ 34571, 10, -4 },
{ 836, 10, -4 },
{ 44571, 10, -4 },
{ 3926, 10, -4 },
{ -25691, 10, -4 },
{ -12614, 10, -4 },
{ -36341, 10, -4 },
{ -15183, 10, -4 },
{ -36983, 10, -4 },
{ -32106, 10, -4 },
{ -12742, 10, -4 },
{ -14399, 10, -4 },
{ -2329, 10, -4 },
{ -3529, 10, -4 },
{ -44571, 10, -4 },
{ -22365, 10, -4 },
{ 6471, 10, -4 },
{ -30972, 10, -4 },
{ 13745, 10, -4 },
{ 20648, 10, -4 },
{ 26332, 10, -4 },
{ 28601, 10, -4 },
{ 20132, 10, -4 },
{ 2811, 10, -4 },
{ 542, 10, -4 },
{ 9011, 10, -4 },
{ -25966, 10, -4 },
{ 20771, 10, -4 },
{ -1182, 10, -3 },
{ -5896, 10, -4 },
{ -9162, 10, -4 },
{ -15086, 10, -4 },
{ 28745, 10, -4 },
{ 35648, 10, -4 },
{ 1052, 10, -4 },
{ 6975, 10, -4 },
{ 44571, 10, -4 },
{ 50771, 10, -4 },
{ 44571, 10, -4 },
{ 15623, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wavy
},
aid1 {
7,
8,
9,
10,
15
},
aid2 {
12,
13,
1,
2,
3
}
}
}
}
}
},
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 { 499, 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 6
},
{
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 4
},
{
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 12
},
{
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
00000000000000000000001A00000800000F14A08002020800000600880020D208000000002000
0008080100000800141200010002500005C000081003C8C0A00F80000000000000000000000000
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 "(Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-ethoxy-3-hydroxy-4,4-dimethy
l-pent-1-enyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoic 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 "(Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-ethoxy-3-hydroxy-4,4-dimethy
lpent-1-enyl]-3,5-dihydroxycyclopentyl]-5-heptenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,2R,3R,5S)-2-
[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-3,5-dihydroxycyclopent
yl]hept-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-ethoxy-3-hydroxy-4,4-dimethy
lpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-ethoxy-4,4-dimethyl-3-oxidan
yl-pent-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-ethoxy-3-hydroxy-4,4-dimethy
l-pent-1-enyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoic 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/C21H36O6/c1-4-27-14-21(2,3)19(24)12-11-16-15(17(2
2)13-18(16)23)9-7-5-6-8-10-20(25)26/h5,7,11-12,15-19,22-24H,4,6,8-10,13-14H2,1
-3H3,(H,25,26)/b7-5-,12-11+/t15-,16-,17+,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 "ZZMLVEMNWGEPQG-QXQONEJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 18, 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 "384.25118886"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H36O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "384.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOCC(C)(C)C(C=CC1C(CC(C1CC=CCCCC(=O)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 "CCOCC(C)(C)C(/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=
O)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 { 107, 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 "384.25118886"
}
},
count {
heavy-atom 27,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}