PC-Compounds ::= {
{
id {
id cid 70628250
},
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
},
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,
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
}
},
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,
27,
27,
27,
28,
28,
28
},
aid2 {
9,
40,
10,
41,
15,
53,
18,
23,
29,
69,
29,
8,
9,
12,
30,
10,
13,
31,
11,
32,
11,
33,
34,
35,
17,
36,
37,
14,
38,
15,
39,
16,
42,
18,
19,
20,
21,
43,
44,
45,
46,
47,
48,
49,
50,
51,
22,
52,
24,
54,
55,
25,
56,
57,
26,
58,
59,
27,
28,
60,
29,
61,
62,
63,
64,
65,
66,
67,
68
},
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,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 12,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 10,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 11,
bottom 7,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 8,
bottom 11,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 14,
bottom 16,
below 42,
parity any,
type tetrahedral
},
planar {
left 13,
ltop 8,
lbottom 38,
right 14,
rtop 39,
rbottom 15,
parity opposite,
type planar
},
planar {
left 17,
ltop 12,
lbottom 43,
right 21,
rtop 22,
rbottom 52,
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
},
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 },
{ 120339, 10, -4 },
{ 39565, 10, -4 },
{ 120339, 10, -4 },
{ 37486, 10, -4 },
{ 128999, 10, -4 },
{ 111679, 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 },
{ 122459, 10, -4 },
{ 126445, 10, -4 },
{ 33369, 10, -4 },
{ 38702, 10, -4 },
{ 114969, 10, -4 },
{ 43682, 10, -4 },
{ 38349, 10, -4 },
{ 132099, 10, -4 },
{ 134368, 10, -4 },
{ 125899, 10, -4 },
{ 114779, 10, -4 },
{ 106309, 10, -4 },
{ 108579, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -41407, 10, -4 },
{ -20716, 10, -4 },
{ 12071, 10, -4 },
{ 27071, 10, -4 },
{ 11207, 10, -4 },
{ -5266, 10, -4 },
{ -23807, 10, -4 },
{ -17929, 10, -4 },
{ -33317, 10, -4 },
{ -23807, 10, -4 },
{ -33317, 10, -4 },
{ -20716, 10, -4 },
{ -7929, 10, -4 },
{ -2929, 10, -4 },
{ 7071, 10, -4 },
{ 12071, 10, -4 },
{ -27408, 10, -4 },
{ 17071, 10, -4 },
{ 20732, 10, -4 },
{ 3411, 10, -4 },
{ -24318, 10, -4 },
{ -14536, 10, -4 },
{ 32071, 10, -4 },
{ -11446, 10, -4 },
{ 42071, 10, -4 },
{ -1664, 10, -4 },
{ 47071, 10, -4 },
{ 47071, 10, -4 },
{ 1426, 10, -4 },
{ -28191, 10, -4 },
{ -15114, 10, -4 },
{ -38841, 10, -4 },
{ -17683, 10, -4 },
{ -39483, 10, -4 },
{ -34606, 10, -4 },
{ -15242, 10, -4 },
{ -16899, 10, -4 },
{ -4829, 10, -4 },
{ -6029, 10, -4 },
{ -47071, 10, -4 },
{ -24865, 10, -4 },
{ 3971, 10, -4 },
{ -33472, 10, -4 },
{ 11245, 10, -4 },
{ 18148, 10, -4 },
{ 23832, 10, -4 },
{ 26101, 10, -4 },
{ 17632, 10, -4 },
{ 311, 10, -4 },
{ -1958, 10, -4 },
{ 6511, 10, -4 },
{ -28466, 10, -4 },
{ 18271, 10, -4 },
{ -1432, 10, -3 },
{ -8396, 10, -4 },
{ 26245, 10, -4 },
{ 33148, 10, -4 },
{ -11662, 10, -4 },
{ -17586, 10, -4 },
{ 38971, 10, -4 },
{ -1448, 10, -4 },
{ 4475, 10, -4 },
{ 41702, 10, -4 },
{ 50171, 10, -4 },
{ 52441, 10, -4 },
{ 52441, 10, -4 },
{ 50171, 10, -4 },
{ 41702, 10, -4 },
{ 13123, 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 { 54, 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 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 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 '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)-3,5-dihydroxy-2-[(E)-3-hydroxy-5-isob
utoxy-4,4-dimethyl-pent-1-enyl]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)-3,5-dihydroxy-2-[(E)-3-hydroxy-4,4-di
methyl-5-(2-methylpropoxy)pent-1-enyl]cyclopentyl]-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)-3,
5-dihydroxy-2-[(E)-3-hydroxy-4,4-dimethyl-5-(2-methylpropoxy)pent-1-eny
l]cyclopentyl]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)-3,5-dihydroxy-2-[(E)-3-hydroxy-4,4-di
methyl-5-(2-methylpropoxy)pent-1-enyl]cyclopentyl]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)-4,4-dimethyl-5-(2-methylpropox
y)-3-oxidanyl-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)-3,5-dihydroxy-2-[(E)-3-hydroxy-5-isob
utoxy-4,4-dimethyl-pent-1-enyl]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/C23H40O6/c1-16(2)14-29-15-23(3,4)21(26)12-11-18-1
7(19(24)13-20(18)25)9-7-5-6-8-10-22(27)28/h5,7,11-12,16-21,24-26H,6,8-10,13-15
H2,1-4H3,(H,27,28)/b7-5-,12-11+/t17-,18-,19+,20-,21?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ALBLOBYYXLIVCA-FFQOOYDVSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
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 "412.28248899"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H40O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "412.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)COCC(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 "CC(C)COCC(C)(C)C(/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CC
CC(=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 "412.28248899"
}
},
count {
heavy-atom 29,
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
}
}
}