PC-Compounds ::= {
{
id {
id cid 121313
},
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,
81,
82,
83,
84,
85,
86,
87,
88
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
41,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46
},
aid2 {
21,
37,
22,
38,
29,
43,
30,
44,
31,
45,
32,
46,
9,
13,
25,
10,
14,
26,
11,
19,
47,
12,
20,
48,
15,
21,
16,
22,
17,
49,
50,
18,
51,
52,
17,
27,
18,
28,
53,
54,
55,
56,
23,
57,
58,
24,
59,
60,
29,
30,
33,
35,
34,
36,
61,
62,
63,
64,
65,
66,
31,
67,
32,
68,
31,
32,
40,
69,
39,
70,
42,
71,
41,
72,
39,
41,
40,
42,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 7,
top 11,
bottom 19,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 12,
bottom 20,
below 48,
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,
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,
81,
82,
83,
84,
85,
86,
87,
88
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 37321, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 37321, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 37321, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 37321, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 59051, 10, -4 },
{ 50231, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 57932, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 57932, 10, -4 },
{ 23291, 10, -4 },
{ 85991, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 86182, 10, -4 },
{ 94652, 10, -4 },
{ 92382, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 74422, 10, -4 },
{ 80622, 10, -4 },
{ 86822, 10, -4 }
},
y {
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ 45, 10, -1 },
{ -45, 10, -1 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ 4, 10, 0 },
{ -4, 10, 0 },
{ 4, 10, 0 },
{ -4, 10, 0 },
{ 45, 10, -1 },
{ -45, 10, -1 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ 45, 10, -1 },
{ -45, 10, -1 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ 4, 10, 0 },
{ -4, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ 55, 10, -1 },
{ -55, 10, -1 },
{ 17639, 10, -4 },
{ -17639, 10, -4 },
{ 38923, 10, -4 },
{ 45826, 10, -4 },
{ -38923, 10, -4 },
{ -45826, 10, -4 },
{ 49749, 10, -4 },
{ 49749, 10, -4 },
{ -4975, 10, -3 },
{ -4975, 10, -3 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ -18923, 10, -4 },
{ -25826, 10, -4 },
{ 19631, 10, -4 },
{ 219, 10, -2 },
{ 30369, 10, -4 },
{ -19631, 10, -4 },
{ -219, 10, -2 },
{ -30369, 10, -4 },
{ 512, 10, -2 },
{ -512, 10, -2 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ 35369, 10, -4 },
{ 331, 10, -2 },
{ 24631, 10, -4 },
{ -35369, 10, -4 },
{ -331, 10, -2 },
{ -24631, 10, -4 },
{ 55, 10, -1 },
{ 612, 10, -2 },
{ 55, 10, -1 },
{ -55, 10, -1 },
{ -612, 10, -2 },
{ -55, 10, -1 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
11,
12,
12,
15,
16,
21,
22,
23,
23,
24,
24,
27,
28,
29,
30,
33,
34,
35,
36,
37,
37,
38,
38
},
aid2 {
47,
48,
15,
21,
16,
22,
27,
28,
29,
30,
33,
35,
34,
36,
31,
32,
31,
32,
40,
39,
42,
41,
39,
41,
40,
42
}
}
}
}
}
},
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 { 895, 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 8
},
{
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 '00000371F07F38000000000000000000000000000000000000003C78
C1820000000000B15400001E00000000000C2CC198063206830004008002204200008208002020
000888000E8C880D272284B11B86382AE7C0158AA807B0F0FF0EA0000108001840004000021000
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 "(11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa
-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1
(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene"
},
{
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 "(11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa
-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1
(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene"
},
{
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 "(11R,26R)-4,5,19,20-tetramethoxy-10,25-dimet
hyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.
118,22.011,36.026,33]hexatriaconta-1(31),3(36
),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene"
},
{
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 "(11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa
-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1
(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene"
},
{
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 "(11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa
-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1
(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene"
},
{
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 "(11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa
-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1
(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-3
3(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)
30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ANOXEUSGZWSCQL-LOYHVIPDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 67, 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 "622.30428706"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C38H42N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "622.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C
7)N(CCC6=CC(=C5OC)OC)C)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC
=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC"
},
{
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 { 619, 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 "622.30428706"
}
},
count {
heavy-atom 46,
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
}
}
}