PC-Compounds ::= {
{
id {
id cid 10950959
},
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
},
element {
o,
o,
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,
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,
5,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
17,
17,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
10,
13,
13,
22,
16,
25,
16,
20,
27,
22,
28,
26,
30,
26,
11,
12,
16,
14,
17,
12,
13,
36,
14,
37,
15,
38,
39,
18,
19,
18,
21,
20,
40,
41,
24,
23,
42,
43,
44,
24,
26,
45,
46,
47,
48,
29,
49,
50,
51,
52,
53,
31,
32,
56,
57,
58,
33,
54,
34,
55,
35,
59,
35,
60,
61
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 9,
top 12,
bottom 13,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 14,
bottom 11,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 2,
bottom 11,
below 15,
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
},
conformers {
{
x {
{ 57583, 10, -4 },
{ 59772, 10, -4 },
{ 25592, 10, -4 },
{ 39951, 10, -4 },
{ 96586, 10, -4 },
{ 64255, 10, -4 },
{ 112141, 10, -4 },
{ 98639, 10, -4 },
{ 4116, 10, -3 },
{ 64949, 10, -4 },
{ 5015, 10, -3 },
{ 4186, 10, -3 },
{ 6236, 10, -3 },
{ 44616, 10, -4 },
{ 75077, 10, -4 },
{ 35568, 10, -4 },
{ 79265, 10, -4 },
{ 82849, 10, -4 },
{ 75601, 10, -4 },
{ 93111, 10, -4 },
{ 85695, 10, -4 },
{ 66843, 10, -4 },
{ 95995, 10, -4 },
{ 99728, 10, -4 },
{ 2, 10, 0 },
{ 102258, 10, -4 },
{ 106444, 10, -4 },
{ 71326, 10, -4 },
{ 10992, 10, -3 },
{ 118404, 10, -4 },
{ 119778, 10, -4 },
{ 103537, 10, -4 },
{ 123253, 10, -4 },
{ 107013, 10, -4 },
{ 116871, 10, -4 },
{ 53876, 10, -4 },
{ 34813, 10, -4 },
{ 44566, 10, -4 },
{ 38473, 10, -4 },
{ 70401, 10, -4 },
{ 81125, 10, -4 },
{ 83406, 10, -4 },
{ 72462, 10, -4 },
{ 704, 10, -2 },
{ 105848, 10, -4 },
{ 1486, 10, -3 },
{ 16533, 10, -4 },
{ 2514, 10, -3 },
{ 112544, 10, -4 },
{ 106408, 10, -4 },
{ 66942, 10, -4 },
{ 7571, 10, -3 },
{ 7571, 10, -3 },
{ 123735, 10, -4 },
{ 97425, 10, -4 },
{ 123238, 10, -4 },
{ 122288, 10, -4 },
{ 113571, 10, -4 },
{ 129365, 10, -4 },
{ 103055, 10, -4 },
{ 119025, 10, -4 }
},
y {
{ 25076, 10, -4 },
{ -4069, 10, -4 },
{ -15047, 10, -4 },
{ -24732, 10, -4 },
{ -7227, 10, -4 },
{ -20799, 10, -4 },
{ 26187, 10, -4 },
{ 37036, 10, -4 },
{ -7454, 10, -4 },
{ 1525, 10, -3 },
{ -3066, 10, -4 },
{ 2526, 10, -4 },
{ 559, 10, -3 },
{ 12138, 10, -4 },
{ -2356, 10, -4 },
{ -15744, 10, -4 },
{ 13273, 10, -4 },
{ 3937, 10, -4 },
{ -12342, 10, -4 },
{ 2149, 10, -4 },
{ 21468, 10, -4 },
{ -1114, 10, -3 },
{ 19918, 10, -4 },
{ 10194, 10, -4 },
{ -23337, 10, -4 },
{ 27714, 10, -4 },
{ -8906, 10, -4 },
{ -2787, 10, -3 },
{ -18282, 10, -4 },
{ 33983, 10, -4 },
{ -19961, 10, -4 },
{ -25981, 10, -4 },
{ -29337, 10, -4 },
{ -35357, 10, -4 },
{ -37036, 10, -4 },
{ -10706, 10, -4 },
{ 7279, 10, -4 },
{ 18338, 10, -4 },
{ 12976, 10, -4 },
{ -15719, 10, -4 },
{ -15157, 10, -4 },
{ 2723, 10, -3 },
{ -1376, 10, -3 },
{ -6061, 10, -4 },
{ 92, 10, -2 },
{ -1987, 10, -3 },
{ -28477, 10, -4 },
{ -26804, 10, -4 },
{ -7793, 10, -4 },
{ -2706, 10, -4 },
{ -32254, 10, -4 },
{ -32254, 10, -4 },
{ -23486, 10, -4 },
{ -15188, 10, -4 },
{ -2494, 10, -3 },
{ 301, 10, -2 },
{ 38816, 10, -4 },
{ 37866, 10, -4 },
{ -30378, 10, -4 },
{ -4013, 10, -3 },
{ -42849, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
17,
17,
18,
20,
21,
23,
29,
29,
31,
32,
33,
34
},
aid2 {
36,
37,
2,
18,
21,
20,
24,
23,
24,
31,
32,
33,
34,
35,
35
}
}
}
}
}
},
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 { 832, 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 9
},
{
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 9
},
{
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 '00000371E07B3C000000000000000000000016000000000000003C78
81000580160000B14000001E00040000000C2CE1980732CE83100400880224D258008208002522
002888010E6CC81E6632C4F59BB73928E6C619DCE987FED8F38E40000142000A00008000028400
140000000000000000'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 "dimethyl
(9R,10S,12S)-6-benzyloxy-9-(methoxymethoxy)-8-methylene-14-oxa-1,11-diazatetr
acyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate"
},
{
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 "(9R,10S,12S)-9-(methoxymethoxy)-8-methylene-6-phenylmethox
y-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11
-dicarboxylic acid dimethyl ester"
},
{
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 "dimethyl
(9R,10S,12S)-9-(methoxymethoxy)-8-methylidene-6-phenylme
thoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetr
adeca-2(7),3,5-triene-4,11-dicarboxylate"
},
{
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 "dimethyl
(9R,10S,12S)-9-(methoxymethoxy)-8-methylidene-6-phenylmethoxy-14-oxa-1,11-dia
zatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate"
},
{
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 "dimethyl
(9R,10S,12S)-9-(methoxymethoxy)-8-methylidene-6-phenylmethoxy-14-oxa-1,11-dia
zatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate"
},
{
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 "(9R,10S,12S)-6-benzoxy-9-(methoxymethoxy)-8-methylene-14-o
xa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicar
boxylic acid dimethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H26N2O8/c1-15-21-18(10-17(23(28)31-3)11-20(21)
33-13-16-8-6-5-7-9-16)26-12-19-22(27(19)24(29)32-4)25(15,35-26)34-14-30-2/h5-1
1,19,22H,1,12-14H2,2-4H3/t19-,22-,25+,27?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PJEGDPMVGZDNIE-FUDTWJCWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 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 "482.16891579"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H26N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "482.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COCOC12C3C(N3C(=O)OC)CN(O1)C4=C(C2=C)C(=CC(=C4)C(=O)OC)OCC
5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COCO[C@@]12[C@@H]3[C@@H](N3C(=O)OC)CN(O1)C4=C(C2=C)C(=CC(=
C4)C(=O)OC)OCC5=CC=CC=C5"
},
{
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 { 958, 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 "482.16891579"
}
},
count {
heavy-atom 35,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}