PC-Compounds ::= {
{
id {
id cid 108130
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
21,
23,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
21,
25,
22,
25,
18,
26,
20,
27,
23,
28,
24,
29,
8,
9,
15,
30,
10,
16,
31,
11,
32,
33,
12,
34,
35,
13,
17,
14,
19,
14,
18,
20,
36,
37,
38,
39,
40,
41,
21,
42,
22,
23,
43,
24,
22,
24,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
order {
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,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 15,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 16,
below 31,
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
},
conformers {
{
x {
{ 865, 10, -2 },
{ 71011, 10, -4 },
{ 54506, 10, -4 },
{ 48576, 10, -4 },
{ 23791, 10, -4 },
{ 3163, 10, -3 },
{ 72714, 10, -4 },
{ 63476, 10, -4 },
{ 76541, 10, -4 },
{ 54237, 10, -4 },
{ 72714, 10, -4 },
{ 5041, 10, -3 },
{ 63476, 10, -4 },
{ 54237, 10, -4 },
{ 79786, 10, -4 },
{ 63476, 10, -4 },
{ 81075, 10, -4 },
{ 61957, 10, -4 },
{ 40105, 10, -4 },
{ 48024, 10, -4 },
{ 79795, 10, -4 },
{ 70172, 10, -4 },
{ 337, 10, -2 },
{ 37687, 10, -4 },
{ 81082, 10, -4 },
{ 56558, 10, -4 },
{ 40205, 10, -4 },
{ 2, 10, 0 },
{ 2171, 10, -3 },
{ 78795, 10, -4 },
{ 68631, 10, -4 },
{ 8146, 10, -3 },
{ 8146, 10, -3 },
{ 53428, 10, -4 },
{ 4809, 10, -3 },
{ 8417, 10, -3 },
{ 8417, 10, -3 },
{ 75402, 10, -4 },
{ 69676, 10, -4 },
{ 63476, 10, -4 },
{ 57276, 10, -4 },
{ 86775, 10, -4 },
{ 37799, 10, -4 },
{ 79014, 10, -4 },
{ 86677, 10, -4 },
{ 5049, 10, -3 },
{ 5783, 10, -3 },
{ 62626, 10, -4 },
{ 36813, 10, -4 },
{ 35015, 10, -4 },
{ 43597, 10, -4 },
{ 25737, 10, -4 },
{ 1765, 10, -3 },
{ 14263, 10, -4 },
{ 22496, 10, -4 },
{ 1556, 10, -3 },
{ 20925, 10, -4 }
},
y {
{ -23961, 10, -4 },
{ -30376, 10, -4 },
{ -20321, 10, -4 },
{ -17865, 10, -4 },
{ 4367, 10, -4 },
{ -14557, 10, -4 },
{ 18958, 10, -4 },
{ 22785, 10, -4 },
{ 9719, 10, -4 },
{ 18958, 10, -4 },
{ 481, 10, -4 },
{ 9719, 10, -4 },
{ -3346, 10, -4 },
{ 481, 10, -4 },
{ 26029, 10, -4 },
{ 32785, 10, -4 },
{ -5732, 10, -4 },
{ -13651, 10, -4 },
{ 11238, 10, -4 },
{ -788, 10, -3 },
{ -1607, 10, -3 },
{ -20056, 10, -4 },
{ 3023, 10, -4 },
{ -66, 10, -2 },
{ -32785, 10, -4 },
{ -30109, 10, -4 },
{ -23335, 10, -4 },
{ 1362, 10, -3 },
{ -1329, 10, -3 },
{ 17749, 10, -4 },
{ 2623, 10, -3 },
{ 5945, 10, -4 },
{ 13494, 10, -4 },
{ 25105, 10, -4 },
{ 19767, 10, -4 },
{ 21645, 10, -4 },
{ 30413, 10, -4 },
{ 30413, 10, -4 },
{ 32785, 10, -4 },
{ 38985, 10, -4 },
{ 32785, 10, -4 },
{ -3294, 10, -4 },
{ 16993, 10, -4 },
{ -3863, 10, -3 },
{ -35456, 10, -4 },
{ -31381, 10, -4 },
{ -36177, 10, -4 },
{ -28837, 10, -4 },
{ -18146, 10, -4 },
{ -26727, 10, -4 },
{ -28525, 10, -4 },
{ 15971, 10, -4 },
{ 19357, 10, -4 },
{ 1127, 10, -3 },
{ -714, 10, -3 },
{ -12504, 10, -4 },
{ -1944, 10, -3 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
11,
11,
12,
12,
13,
14,
17,
18,
19,
20,
21,
23
},
aid2 {
15,
16,
13,
17,
14,
19,
18,
20,
21,
22,
23,
24,
22,
24
}
}
}
}
}
},
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 { 544, 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 6
},
{
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 4
},
{
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 '00000371E07838000000000000000000000000000001200000003060
00000000180048014000001A00000000000D04809803320E800004008002204200000208002020
000088000688881D272284311AA0302225C0150EA807C0E0FC0EA0000108001840004000021000
308000000000000000'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 "3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[
10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene"
},
{
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 "3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[
10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene"
},
{
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 "3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[
10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene"
},
{
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 "3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[
10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene"
},
{
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 "3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[
10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene"
},
{
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 "3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[
10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(
14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RTZKSTLPRTWFEV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 51, 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 "400.18858861"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H28O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "400.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3"
},
{
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 { 554, 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 "400.18858861"
}
},
count {
heavy-atom 29,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}