PC-Compounds ::= {
{
id {
id cid 46902089
},
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,
76,
77,
78,
79,
80
},
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,
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,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
31,
31,
32,
34,
34,
34,
35,
35,
36,
36,
36
},
aid2 {
13,
25,
26,
32,
30,
33,
30,
73,
32,
33,
35,
80,
9,
12,
14,
21,
10,
15,
37,
11,
18,
22,
16,
17,
38,
13,
20,
39,
19,
26,
16,
40,
41,
19,
42,
43,
44,
45,
23,
27,
28,
24,
46,
47,
48,
49,
25,
50,
51,
52,
53,
54,
55,
56,
57,
24,
58,
59,
60,
61,
29,
62,
63,
64,
65,
66,
67,
68,
69,
70,
30,
31,
71,
33,
72,
34,
35,
74,
75,
36,
76,
77,
78,
79
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 14,
bottom 12,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 15,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 18,
bottom 11,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 16,
bottom 17,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 13,
bottom 20,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 19,
bottom 12,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 1,
top 20,
bottom 29,
below 62,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 3,
top 4,
bottom 29,
below 71,
parity any,
type tetrahedral
},
tetrahedral {
center 35,
above 7,
top 34,
bottom 36,
below 76,
parity any,
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 74714, 10, -4 },
{ 73912, 10, -4 },
{ 105938, 10, -4 },
{ 93337, 10, -4 },
{ 82572, 10, -4 },
{ 114028, 10, -4 },
{ 56591, 10, -4 },
{ 56591, 10, -4 },
{ 47931, 10, -4 },
{ 38831, 10, -4 },
{ 38751, 10, -4 },
{ 65251, 10, -4 },
{ 65251, 10, -4 },
{ 56752, 10, -4 },
{ 47931, 10, -4 },
{ 47771, 10, -4 },
{ 29396, 10, -4 },
{ 29562, 10, -4 },
{ 56591, 10, -4 },
{ 74714, 10, -4 },
{ 65251, 10, -4 },
{ 38908, 10, -4 },
{ 2, 10, 0 },
{ 20084, 10, -4 },
{ 8055, 10, -3 },
{ 65251, 10, -4 },
{ 2443, 10, -3 },
{ 3443, 10, -3 },
{ 9055, 10, -3 },
{ 96428, 10, -4 },
{ 96428, 10, -4 },
{ 73912, 10, -4 },
{ 105938, 10, -4 },
{ 65251, 10, -4 },
{ 65251, 10, -4 },
{ 73912, 10, -4 },
{ 55292, 10, -4 },
{ 38783, 10, -4 },
{ 72122, 10, -4 },
{ 58932, 10, -4 },
{ 62843, 10, -4 },
{ 4581, 10, -3 },
{ 41825, 10, -4 },
{ 43798, 10, -4 },
{ 51781, 10, -4 },
{ 33645, 10, -4 },
{ 25663, 10, -4 },
{ 60576, 10, -4 },
{ 52606, 10, -4 },
{ 72203, 10, -4 },
{ 80087, 10, -4 },
{ 62151, 10, -4 },
{ 70621, 10, -4 },
{ 68351, 10, -4 },
{ 45108, 10, -4 },
{ 38956, 10, -4 },
{ 32708, 10, -4 },
{ 139, 10, -2 },
{ 17864, 10, -4 },
{ 18038, 10, -4 },
{ 13967, 10, -4 },
{ 83367, 10, -4 },
{ 63131, 10, -4 },
{ 59146, 10, -4 },
{ 19048, 10, -4 },
{ 2135, 10, -3 },
{ 29811, 10, -4 },
{ 29072, 10, -4 },
{ 3755, 10, -3 },
{ 39787, 10, -4 },
{ 90304, 10, -4 },
{ 94512, 10, -4 },
{ 97486, 10, -4 },
{ 59146, 10, -4 },
{ 63131, 10, -4 },
{ 65251, 10, -4 },
{ 77012, 10, -4 },
{ 79281, 10, -4 },
{ 70812, 10, -4 },
{ 56591, 10, -4 }
},
y {
{ -2722, 10, -4 },
{ 9231, 10, -4 },
{ -5769, 10, -4 },
{ 6831, 10, -4 },
{ 24231, 10, -4 },
{ -21647, 10, -4 },
{ 39231, 10, -4 },
{ -20769, 10, -4 },
{ -15769, 10, -4 },
{ -20838, 10, -4 },
{ -31254, 10, -4 },
{ -15769, 10, -4 },
{ -5769, 10, -4 },
{ -31184, 10, -4 },
{ -5769, 10, -4 },
{ -36462, 10, -4 },
{ -36751, 10, -4 },
{ -15197, 10, -4 },
{ -769, 10, -4 },
{ -18817, 10, -4 },
{ -25769, 10, -4 },
{ -10838, 10, -4 },
{ -31326, 10, -4 },
{ -20476, 10, -4 },
{ -10769, 10, -4 },
{ 4231, 10, -4 },
{ -45431, 10, -4 },
{ -45392, 10, -4 },
{ -10769, 10, -4 },
{ -2679, 10, -4 },
{ -1886, 10, -3 },
{ 19231, 10, -4 },
{ -15769, 10, -4 },
{ 24231, 10, -4 },
{ 34231, 10, -4 },
{ 39231, 10, -4 },
{ -11519, 10, -4 },
{ -39754, 10, -4 },
{ -10764, 10, -4 },
{ -36988, 10, -4 },
{ -30029, 10, -4 },
{ 57, 10, -4 },
{ -6846, 10, -4 },
{ -41222, 10, -4 },
{ -41191, 10, -4 },
{ -1053, 10, -3 },
{ -10377, 10, -4 },
{ 398, 10, -3 },
{ 398, 10, -3 },
{ -24486, 10, -4 },
{ -21909, 10, -4 },
{ -31139, 10, -4 },
{ -28869, 10, -4 },
{ -204, 10, -2 },
{ -10886, 10, -4 },
{ -4638, 10, -4 },
{ -1079, 10, -3 },
{ -30218, 10, -4 },
{ -37147, 10, -4 },
{ -14624, 10, -4 },
{ -2149, 10, -3 },
{ -16292, 10, -4 },
{ 10057, 10, -4 },
{ 3154, 10, -4 },
{ -42351, 10, -4 },
{ -50812, 10, -4 },
{ -4851, 10, -3 },
{ -48513, 10, -4 },
{ -50749, 10, -4 },
{ -42271, 10, -4 },
{ -1709, 10, -4 },
{ -24756, 10, -4 },
{ 11439, 10, -4 },
{ 25307, 10, -4 },
{ 18404, 10, -4 },
{ 40431, 10, -4 },
{ 33861, 10, -4 },
{ 42331, 10, -4 },
{ 446, 10, -2 },
{ 45431, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wavy,
wavy,
wavy
},
aid1 {
8,
9,
10,
11,
12,
13,
25,
30,
35
},
aid2 {
21,
37,
22,
38,
39,
26,
29,
4,
7
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 942, 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 "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
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 "2021.05.07"
},
value binary '00000371F07838000000000000000000000000000001220000003060
C0000000000048C00000001A00000800000F54B08003020800000600880220D208000000002000
0000080100004811141600210002500005A0000E310380E0FC0F8000000000000000C000060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3aS,3bR,5aS,9aS,9bR,11aS)-2-(2-hydroxy-5-oxo-2H-furan-3-
yl)-3b,6,6,9a-tetramethyl-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydronaphtho[2,1-
e]benzofuran-11a-yl]methyl 3-hydroxybutanoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-hydroxybutanoic acid
[(3aS,3bR,5aS,9aS,9bR,11aS)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)-3b,6,6,9a-tetra
methyl-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e]benzofuran-11a-yl
]methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3aS,3bR,5aS,9<
I>aS,9bR,11aS)-2-(2-hydroxy-5-oxo-2H
-furan-3-yl)-3b,6,6,9a-tetramethyl-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][1]benzofuran-11a-yl]
methyl 3-hydroxybutanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3aS,3bR,5aS,9aS,9bR,11aS)-2-(2-hydroxy-5-oxo-2H-furan-3-
yl)-3b,6,6,9a-tetramethyl-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydronaphtho[2,1-
e][1]benzofuran-11a-yl]methyl 3-hydroxybutanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(3aS,3bR,5aS,9aS,9bR,11aS)-3b,6,6,9a-tetramethyl-2-(2-oxi
danyl-5-oxidanylidene-2H-furan-3-yl)-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydron
aphtho[2,1-e][1]benzofuran-11a-yl]methyl 3-oxidanylbutanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-hydroxybutyric acid
[(3aS,3bR,5aS,9aS,9bR,11aS)-2-(2-hydroxy-5-keto-2H-furan-3-yl)-3b,6,6,9a-tetr
amethyl-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e]benzofuran-11a-y
l]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H44O7/c1-17(30)13-23(31)34-16-29-12-8-21-27(4)
10-6-9-26(2,3)20(27)7-11-28(21,5)22(29)15-19(36-29)18-14-24(32)35-25(18)33/h14
,17,19-22,25,30,33H,6-13,15-16H2,1-5H3/t17?,19?,20-,21+,22-,25?,27-,28+,29+/m0
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CNOLKJVBUJUUQA-HZZPTJJVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "504.30870374"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H44O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "504.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CC(=O)OCC12CCC3C4(CCCC(C4CCC3(C1CC(O2)C5=CC(=O)OC5O)C)(
C)C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CC(=O)OC[C@]12CC[C@@H]3[C@]4(CCCC([C@@H]4CC[C@]3([C@@H]
1CC(O2)C5=CC(=O)OC5O)C)(C)C)C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 102, 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 "504.30870374"
}
},
count {
heavy-atom 36,
atom-chiral 9,
atom-chiral-def 6,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}