PC-Compounds ::= {
{
id {
id cid 64715
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
9,
22,
18,
24,
21,
54,
22,
24,
7,
8,
10,
29,
9,
11,
30,
14,
19,
31,
12,
32,
13,
33,
34,
16,
17,
15,
35,
36,
18,
37,
38,
16,
39,
17,
40,
41,
42,
43,
20,
44,
45,
46,
47,
21,
48,
49,
23,
50,
25,
24,
51,
52,
26,
27,
53,
28,
55,
56,
57,
58,
59,
60,
61,
62
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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 6,
above 7,
top 10,
bottom 8,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 11,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 19,
bottom 14,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 12,
bottom 7,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 20,
bottom 13,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 23,
bottom 20,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 22,
top 27,
bottom 26,
below 53,
parity counterclockwise,
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
},
conformers {
{
x {
{ 63465, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 80784, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 6358, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 72641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 72641, 10, -4 },
{ 45981, 10, -4 },
{ 6358, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 72067, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 71951, 10, -4 },
{ 80553, 10, -4 },
{ 63233, 10, -4 },
{ 80437, 10, -4 },
{ 5135, 10, -3 },
{ 62035, 10, -4 },
{ 3732, 10, -3 },
{ 6892, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 74732, 10, -4 },
{ 7875, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 31951, 10, -4 },
{ 7875, 10, -3 },
{ 74732, 10, -4 },
{ 45981, 10, -4 },
{ 63509, 10, -4 },
{ 4269, 10, -3 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 2866, 10, -3 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 66618, 10, -4 },
{ 2, 10, 0 },
{ 86646, 10, -4 },
{ 82741, 10, -4 },
{ 60196, 10, -4 },
{ 57829, 10, -4 },
{ 66271, 10, -4 },
{ 74238, 10, -4 },
{ 80366, 10, -4 },
{ 86637, 10, -4 }
},
y {
{ 5081, 10, -4 },
{ -14573, 10, -4 },
{ -29573, 10, -4 },
{ 488, 10, -3 },
{ -29573, 10, -4 },
{ 15427, 10, -4 },
{ 20427, 10, -4 },
{ 20427, 10, -4 },
{ 1508, 10, -3 },
{ 5427, 10, -4 },
{ 30427, 10, -4 },
{ 20218, 10, -4 },
{ 427, 10, -4 },
{ 30427, 10, -4 },
{ 30635, 10, -4 },
{ 35427, 10, -4 },
{ 35773, 10, -4 },
{ -9573, 10, -4 },
{ 15427, 10, -4 },
{ -14573, 10, -4 },
{ -24573, 10, -4 },
{ -19, 10, -4 },
{ -29573, 10, -4 },
{ -24573, 10, -4 },
{ -10018, 10, -4 },
{ -15118, 10, -4 },
{ -14918, 10, -4 },
{ -25118, 10, -4 },
{ 12327, 10, -4 },
{ 2462, 10, -3 },
{ 14227, 10, -4 },
{ 11928, 10, -4 },
{ -399, 10, -4 },
{ 6503, 10, -4 },
{ 14382, 10, -4 },
{ 21279, 10, -4 },
{ 6253, 10, -4 },
{ -65, 10, -3 },
{ 33527, 10, -4 },
{ 29574, 10, -4 },
{ 36472, 10, -4 },
{ 41627, 10, -4 },
{ 41973, 10, -4 },
{ -6473, 10, -4 },
{ 20796, 10, -4 },
{ 12327, 10, -4 },
{ 10057, 10, -4 },
{ -8747, 10, -4 },
{ -1565, 10, -3 },
{ -30773, 10, -4 },
{ -34323, 10, -4 },
{ -34323, 10, -4 },
{ -6857, 10, -4 },
{ -35773, 10, -4 },
{ -16265, 10, -4 },
{ -9317, 10, -4 },
{ -9513, 10, -4 },
{ -17956, 10, -4 },
{ -20323, 10, -4 },
{ -25046, 10, -4 },
{ -31317, 10, -4 },
{ -25189, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
6,
7,
8,
9,
18,
21,
25
},
aid2 {
10,
30,
19,
1,
13,
3,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 637, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07838000000000000000000000000000000000000002440
80000000000000800000001A00000800000D14A08002020800000600880220D208000000002000
0008080100000808101600010002400005E00008800388CCF0CE80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropy
ran-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]
(2S)-2-methylbutanoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-methylbutanoic acid
[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-7-methyl-1,2,3,
7,8,8a-hexahydronaphthalen-1-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1S,7S,8S,8aR)-8-[2-[(
2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a<
/I>-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]eth
yl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1S,7S,8S,8aR)-7-methyl-8-[2-[(2R,4R)-4-oxidanyl-6-oxidan
ylidene-oxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]
(2S)-2-methylbutanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-methylbutyric acid
[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-keto-tetrahydropyran-2-yl]ethyl]-7-
methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)
19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,1
0-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AJLFOPYRIVGYMJ-INTXDZFKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 39, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "390.24062418"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H34O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "390.5"
},
{
urn {
label "ReferenceStandardization",
name "Structure",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "Bypass - this structure was created from CID 64715"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@
@H]3C[C@H](CC(=O)O3)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 728, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "390.24062418"
}
},
count {
heavy-atom 28,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}