PC-Compounds ::= {
{
id {
id cid 73604001
},
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
},
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,
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,
4,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
18,
18,
19,
19,
19,
20,
21,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25
},
aid2 {
10,
48,
11,
49,
16,
17,
22,
8,
10,
11,
17,
8,
9,
15,
19,
16,
26,
12,
13,
27,
12,
28,
14,
29,
30,
31,
22,
23,
24,
18,
20,
32,
21,
33,
34,
18,
20,
35,
36,
37,
38,
39,
25,
22,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 8,
top 10,
bottom 11,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 8,
top 9,
bottom 15,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 16,
bottom 7,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 13,
bottom 12,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 6,
bottom 12,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 6,
bottom 14,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 18,
bottom 20,
below 32,
parity clockwise,
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
},
conformers {
{
x {
{ 74147, 10, -4 },
{ 58109, 10, -4 },
{ 45398, 10, -4 },
{ 81847, 10, -4 },
{ 2, 10, 0 },
{ 65193, 10, -4 },
{ 47433, 10, -4 },
{ 56508, 10, -4 },
{ 47405, 10, -4 },
{ 65405, 10, -4 },
{ 64948, 10, -4 },
{ 56451, 10, -4 },
{ 38078, 10, -4 },
{ 71709, 10, -4 },
{ 38136, 10, -4 },
{ 54968, 10, -4 },
{ 74483, 10, -4 },
{ 61733, 10, -4 },
{ 44038, 10, -4 },
{ 77383, 10, -4 },
{ 28684, 10, -4 },
{ 28655, 10, -4 },
{ 33155, 10, -4 },
{ 43154, 10, -4 },
{ 87264, 10, -4 },
{ 49125, 10, -4 },
{ 4748, 10, -3 },
{ 70716, 10, -4 },
{ 59206, 10, -4 },
{ 52502, 10, -4 },
{ 60484, 10, -4 },
{ 74173, 10, -4 },
{ 42195, 10, -4 },
{ 34213, 10, -4 },
{ 63531, 10, -4 },
{ 56348, 10, -4 },
{ 4987, 10, -3 },
{ 41934, 10, -4 },
{ 38206, 10, -4 },
{ 2661, 10, -3 },
{ 22573, 10, -4 },
{ 27758, 10, -4 },
{ 30102, 10, -4 },
{ 38551, 10, -4 },
{ 37812, 10, -4 },
{ 46302, 10, -4 },
{ 48496, 10, -4 },
{ 7425, 10, -3 },
{ 5472, 10, -3 },
{ 91153, 10, -4 },
{ 895, 10, -2 }
},
y {
{ -16578, 10, -4 },
{ 17802, 10, -4 },
{ 16429, 10, -4 },
{ -4374, 10, -4 },
{ -17057, 10, -4 },
{ -1308, 10, -4 },
{ -1465, 10, -4 },
{ 3648, 10, -4 },
{ -11882, 10, -4 },
{ -11722, 10, -4 },
{ 10505, 10, -4 },
{ -17045, 10, -4 },
{ -17425, 10, -4 },
{ 20196, 10, -4 },
{ 4129, 10, -4 },
{ 13529, 10, -4 },
{ 2391, 10, -4 },
{ 20894, 10, -4 },
{ 7941, 10, -4 },
{ 11962, 10, -4 },
{ -1197, 10, -4 },
{ -12047, 10, -4 },
{ -2613, 10, -3 },
{ -26041, 10, -4 },
{ 13502, 10, -4 },
{ 7862, 10, -4 },
{ -20381, 10, -4 },
{ -8524, 10, -4 },
{ 8166, 10, -4 },
{ -21824, 10, -4 },
{ -21754, 10, -4 },
{ 28331, 10, -4 },
{ 8816, 10, -4 },
{ 893, 10, -3 },
{ 26827, 10, -4 },
{ 23967, 10, -4 },
{ 10046, 10, -4 },
{ 13773, 10, -4 },
{ 5836, 10, -4 },
{ 4645, 10, -4 },
{ -2242, 10, -4 },
{ -23077, 10, -4 },
{ -31526, 10, -4 },
{ -29182, 10, -4 },
{ -29188, 10, -4 },
{ -31383, 10, -4 },
{ -22894, 10, -4 },
{ -22778, 10, -4 },
{ 22993, 10, -4 },
{ 8673, 10, -4 },
{ 19284, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
6,
7,
8,
9,
10,
11,
14
},
aid2 {
17,
19,
26,
27,
1,
2,
32
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 722, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 0
},
{
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 '00000371E07838000000000000000000000000000001800000003060
C0000600000000C00000001A00000800000F14A080020200000002008802805200000000002000
0000000100004800101600010000400005E0000000818BCEF0EF8000000000000000C000060000
300001000004000000'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 "(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-1
4-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-6,11,15-trione"
},
{
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 "(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-1
4-methylenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,11,15-trione"
},
{
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 "(1R,2R,4S,9R,10S,13S
,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.
1.01,10.04,9]hexadecane-6,11,15-trione"
},
{
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 "(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-1
4-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,11,15-trione"
},
{
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 "(1R,2R,4S,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-2
,16-bis(oxidanyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-6,11,15-trione"
},
{
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 "(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-1
4-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-6,11,15-trione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H26O5/c1-9-10-7-11(21)15-19(4)6-5-13(22)18(2,3
)12(19)8-14(23)20(15,16(9)24)17(10)25/h10,12,14-15,17,23,25H,1,5-8H2,2-4H3/t10
-,12+,14+,15-,17+,19+,20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OLSLELPNBFYALP-CRVIWPIJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "346.17802393"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H26O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "346.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C2CC(C34C(C(CC(=O)C3C2(CCC1=O)C)C(=C)C4=O)O)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@]12CCC(=O)C([C@H]1C[C@H]([C@]34[C@H]2C(=O)C[C@H]([C@H
]3O)C(=C)C4=O)O)(C)C"
},
{
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 { 917, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "346.17802393"
}
},
count {
heavy-atom 25,
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
}
}
}