PC-Compounds ::= {
{
id {
id cid 3001662
},
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
},
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,
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,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
21,
22,
24,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
8,
42,
22,
26,
23,
26,
19,
27,
21,
28,
24,
29,
25,
30,
9,
10,
14,
11,
15,
31,
13,
32,
33,
12,
34,
35,
16,
18,
17,
20,
36,
37,
38,
39,
40,
41,
17,
19,
21,
22,
43,
23,
24,
44,
25,
23,
25,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
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,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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 8,
above 1,
top 10,
bottom 9,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 15,
bottom 11,
below 31,
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
},
conformers {
{
x {
{ 67303, 10, -4 },
{ 865, 10, -2 },
{ 71011, 10, -4 },
{ 54506, 10, -4 },
{ 48576, 10, -4 },
{ 23791, 10, -4 },
{ 3163, 10, -3 },
{ 63476, 10, -4 },
{ 72714, 10, -4 },
{ 54237, 10, -4 },
{ 76541, 10, -4 },
{ 72714, 10, -4 },
{ 5041, 10, -3 },
{ 59649, 10, -4 },
{ 79786, 10, -4 },
{ 63476, 10, -4 },
{ 54237, 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 },
{ 53428, 10, -4 },
{ 4809, 10, -3 },
{ 8146, 10, -3 },
{ 8146, 10, -3 },
{ 65377, 10, -4 },
{ 57276, 10, -4 },
{ 53921, 10, -4 },
{ 8417, 10, -3 },
{ 8417, 10, -3 },
{ 75402, 10, -4 },
{ 63528, 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 {
{ 29945, 10, -4 },
{ -2604, 10, -3 },
{ -32455, 10, -4 },
{ -224, 10, -2 },
{ -19944, 10, -4 },
{ 2288, 10, -4 },
{ -16636, 10, -4 },
{ 20706, 10, -4 },
{ 16879, 10, -4 },
{ 16879, 10, -4 },
{ 7641, 10, -4 },
{ -1598, 10, -4 },
{ 7641, 10, -4 },
{ 29945, 10, -4 },
{ 2395, 10, -3 },
{ -5425, 10, -4 },
{ -1598, 10, -4 },
{ -7811, 10, -4 },
{ -1573, 10, -3 },
{ 9159, 10, -4 },
{ -9959, 10, -4 },
{ -18148, 10, -4 },
{ -22135, 10, -4 },
{ 945, 10, -4 },
{ -8679, 10, -4 },
{ -34864, 10, -4 },
{ -32188, 10, -4 },
{ -25414, 10, -4 },
{ 11542, 10, -4 },
{ -15369, 10, -4 },
{ 1567, 10, -3 },
{ 23026, 10, -4 },
{ 17689, 10, -4 },
{ 3866, 10, -4 },
{ 11415, 10, -4 },
{ 32318, 10, -4 },
{ 35673, 10, -4 },
{ 27572, 10, -4 },
{ 19566, 10, -4 },
{ 28334, 10, -4 },
{ 28334, 10, -4 },
{ 34864, 10, -4 },
{ -5372, 10, -4 },
{ 14914, 10, -4 },
{ -40709, 10, -4 },
{ -37534, 10, -4 },
{ -3346, 10, -3 },
{ -38256, 10, -4 },
{ -30916, 10, -4 },
{ -20224, 10, -4 },
{ -28806, 10, -4 },
{ -30604, 10, -4 },
{ 13892, 10, -4 },
{ 17279, 10, -4 },
{ 9191, 10, -4 },
{ -9219, 10, -4 },
{ -14583, 10, -4 },
{ -21519, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
12,
12,
13,
13,
16,
17,
18,
19,
20,
21,
22,
24
},
aid2 {
1,
15,
16,
18,
17,
20,
19,
21,
22,
23,
24,
25,
23,
25
}
}
}
}
}
},
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 { 588, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 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
00000000180048014000001A00000800000D44809803320E800006008002204200000208002020
000088000688881D272284311AA0702225C0150EA807C0E0FC0EA0000108001840004000021000
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 "(9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxate
tracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol"
},
{
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 "(9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxate
tracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol"
},
{
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 "(9S,10S)-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)-hexaen-9-ol"
},
{
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 "(9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxate
tracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol"
},
{
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 "(9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxate
tracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol"
},
{
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 "(9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxate
tracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)1
7(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-
6H3/t12-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZWRRJEICIPUPHZ-MYODQAERSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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 "416.18350323"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H28O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "416.5"
},
{
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=C4CC1(C)O)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 "C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@]1(C)O)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 { 756, 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 "416.18350323"
}
},
count {
heavy-atom 30,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}