PC-Compounds ::= {
{
id {
id cid 5284538
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
29,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
8,
20,
11,
20,
19,
28,
6,
8,
12,
16,
7,
10,
34,
9,
15,
35,
11,
19,
13,
14,
36,
11,
37,
38,
39,
13,
40,
41,
42,
43,
17,
21,
22,
18,
44,
45,
46,
47,
48,
18,
24,
49,
50,
25,
26,
27,
23,
51,
52,
53,
54,
55,
28,
56,
57,
28,
58,
59,
60,
61,
62,
63,
64,
29,
30,
31,
65,
32,
66,
33,
67,
33,
68,
69
},
order {
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,
double,
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,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 8,
bottom 12,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 10,
bottom 7,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 5,
bottom 11,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 14,
bottom 13,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 8,
bottom 10,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 21,
bottom 17,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 26,
bottom 2,
below 27,
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,
63,
64,
65,
66,
67,
68,
69
},
conformers {
{
x {
{ 90594, 10, -4 },
{ 84073, 10, -4 },
{ 87828, 10, -4 },
{ 2, 10, 0 },
{ 73399, 10, -4 },
{ 64739, 10, -4 },
{ 56079, 10, -4 },
{ 8077, 10, -3 },
{ 56079, 10, -4 },
{ 66831, 10, -4 },
{ 76718, 10, -4 },
{ 73399, 10, -4 },
{ 64739, 10, -4 },
{ 4714, 10, -3 },
{ 4714, 10, -3 },
{ 8206, 10, -3 },
{ 38079, 10, -4 },
{ 38079, 10, -4 },
{ 88865, 10, -4 },
{ 92632, 10, -4 },
{ 4739, 10, -3 },
{ 55838, 10, -4 },
{ 38079, 10, -4 },
{ 28641, 10, -4 },
{ 97997, 10, -4 },
{ 102415, 10, -4 },
{ 97624, 10, -4 },
{ 28641, 10, -4 },
{ 107624, 10, -4 },
{ 92617, 10, -4 },
{ 112617, 10, -4 },
{ 97609, 10, -4 },
{ 107609, 10, -4 },
{ 57869, 10, -4 },
{ 56144, 10, -4 },
{ 6344, 10, -3 },
{ 60666, 10, -4 },
{ 6684, 10, -3 },
{ 73271, 10, -4 },
{ 79505, 10, -4 },
{ 7552, 10, -3 },
{ 68724, 10, -4 },
{ 60754, 10, -4 },
{ 43203, 10, -4 },
{ 51185, 10, -4 },
{ 8516, 10, -3 },
{ 87429, 10, -4 },
{ 7896, 10, -3 },
{ 3197, 10, -3 },
{ 35988, 10, -4 },
{ 53473, 10, -4 },
{ 49615, 10, -4 },
{ 58896, 10, -4 },
{ 61231, 10, -4 },
{ 5278, 10, -3 },
{ 42125, 10, -4 },
{ 34142, 10, -4 },
{ 23284, 10, -4 },
{ 9547, 10, -3 },
{ 103659, 10, -4 },
{ 100523, 10, -4 },
{ 103699, 10, -4 },
{ 10848, 10, -3 },
{ 101131, 10, -4 },
{ 110729, 10, -4 },
{ 86417, 10, -4 },
{ 118817, 10, -4 },
{ 94504, 10, -4 },
{ 110704, 10, -4 }
},
y {
{ -1919, 10, -4 },
{ -16529, 10, -4 },
{ 14965, 10, -4 },
{ 37263, 10, -4 },
{ 5819, 10, -4 },
{ 819, 10, -4 },
{ 5819, 10, -4 },
{ -852, 10, -4 },
{ 15819, 10, -4 },
{ -8899, 10, -4 },
{ -993, 10, -3 },
{ 15819, 10, -4 },
{ 20819, 10, -4 },
{ 21166, 10, -4 },
{ 472, 10, -4 },
{ 10819, 10, -4 },
{ 16027, 10, -4 },
{ 5611, 10, -4 },
{ 5019, 10, -4 },
{ -11588, 10, -4 },
{ 32013, 10, -4 },
{ 26099, 10, -4 },
{ 37582, 10, -4 },
{ 2138, 10, -3 },
{ 944, 10, -4 },
{ -9518, 10, -4 },
{ -20253, 10, -4 },
{ 3223, 10, -3 },
{ -20262, 10, -4 },
{ -28909, 10, -4 },
{ -28926, 10, -4 },
{ -37573, 10, -4 },
{ -37582, 10, -4 },
{ -4186, 10, -4 },
{ -2681, 10, -4 },
{ 11569, 10, -4 },
{ -956, 10, -3 },
{ -15099, 10, -4 },
{ -17699, 10, -4 },
{ 14742, 10, -4 },
{ 21645, 10, -4 },
{ 25569, 10, -4 },
{ 25569, 10, -4 },
{ -4318, 10, -4 },
{ -4225, 10, -4 },
{ 545, 10, -3 },
{ 13919, 10, -4 },
{ 16188, 10, -4 },
{ 6672, 10, -4 },
{ -226, 10, -4 },
{ 30811, 10, -4 },
{ 378, 10, -2 },
{ 20706, 10, -4 },
{ 29157, 10, -4 },
{ 31492, 10, -4 },
{ 4228, 10, -3 },
{ 42372, 10, -4 },
{ 18259, 10, -4 },
{ -4718, 10, -4 },
{ -1583, 10, -4 },
{ 6606, 10, -4 },
{ -15583, 10, -4 },
{ -8234, 10, -4 },
{ -3452, 10, -4 },
{ -14895, 10, -4 },
{ -28903, 10, -4 },
{ -28931, 10, -4 },
{ -4294, 10, -3 },
{ -42954, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
8,
9,
11,
14,
20,
27,
27,
29,
30,
31,
32
},
aid2 {
16,
34,
35,
19,
36,
39,
22,
26,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 901, 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 4
},
{
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 0
},
{
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 2
},
{
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 '00000371F07838000000000000000000000000000001A20000003060
C1000000120060C10000001A00000000000F54A098023208800004008802A05200020200002000
000888014008C819263680311CA2300024E0010EA90788E8FC8F80000000000000008000040000
20000180000C200000'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 "(1R,2S,4R,6R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-ph
enyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one"
},
{
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 "(1R,2S,4R,6R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-ph
enyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-17-en-16-one"
},
{
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 "(1R,2S,4R,6R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyc
lo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one"
},
{
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 "(1R,2S,4R,6R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-ph
enyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one"
},
{
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 "(1R,2S,4R,6R,8S,9S,12S,13R)-8-ethanoyl-6,9,13-trimethyl-6-
phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one"
},
{
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 "(1R,2S,4R,6R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-ph
enyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-17-en-16-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-
9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,2
2-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AHBKIEXBQNRDNL-FVCOMRFXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 46, 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 "448.26135963"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H36O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "448.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C6=CC=
CC=C6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=
O)CC[C@]45C)C)O[C@@](O2)(C)C6=CC=CC=C6"
},
{
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 { 526, 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 "448.26135963"
}
},
count {
heavy-atom 33,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}