PC-Compounds ::= {
{
id {
id cid 10439129
},
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
},
element {
i,
pd,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 2,
value 1
},
{
aid 21,
value -1
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
21,
22,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28,
30,
30,
30,
31,
31,
31
},
aid2 {
2,
21,
12,
15,
15,
24,
20,
27,
21,
28,
20,
22,
30,
29,
31,
29,
13,
14,
20,
16,
19,
14,
15,
32,
16,
33,
17,
34,
35,
18,
21,
36,
19,
22,
23,
37,
25,
26,
38,
39,
40,
41,
26,
42,
29,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
order {
single,
complex,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 11,
top 14,
bottom 15,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 16,
bottom 13,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 4,
bottom 13,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 18,
bottom 21,
below 36,
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
},
conformers {
{
x {
{ 85034, 10, -4 },
{ 76124, 10, -4 },
{ 57583, 10, -4 },
{ 64949, 10, -4 },
{ 25592, 10, -4 },
{ 85587, 10, -4 },
{ 39951, 10, -4 },
{ 96586, 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 },
{ 82849, 10, -4 },
{ 79265, 10, -4 },
{ 35568, 10, -4 },
{ 75601, 10, -4 },
{ 93111, 10, -4 },
{ 85695, 10, -4 },
{ 60723, 10, -4 },
{ 99728, 10, -4 },
{ 95995, 10, -4 },
{ 2, 10, 0 },
{ 91033, 10, -4 },
{ 102258, 10, -4 },
{ 106444, 10, -4 },
{ 118404, 10, -4 },
{ 51039, 10, -4 },
{ 34813, 10, -4 },
{ 44566, 10, -4 },
{ 38473, 10, -4 },
{ 80741, 10, -4 },
{ 69409, 10, -4 },
{ 83406, 10, -4 },
{ 55104, 10, -4 },
{ 58102, 10, -4 },
{ 66342, 10, -4 },
{ 105848, 10, -4 },
{ 1486, 10, -3 },
{ 16533, 10, -4 },
{ 2514, 10, -3 },
{ 85834, 10, -4 },
{ 9441, 10, -3 },
{ 96233, 10, -4 },
{ 105404, 10, -4 },
{ 112556, 10, -4 },
{ 107485, 10, -4 },
{ 123238, 10, -4 },
{ 122288, 10, -4 },
{ 113571, 10, -4 }
},
y {
{ -31952, 10, -4 },
{ -27412, 10, -4 },
{ 19992, 10, -4 },
{ -9152, 10, -4 },
{ -2013, 10, -3 },
{ -16902, 10, -4 },
{ -29816, 10, -4 },
{ -12311, 10, -4 },
{ 21104, 10, -4 },
{ 31952, 10, -4 },
{ -12538, 10, -4 },
{ 10166, 10, -4 },
{ -815, 10, -3 },
{ -2558, 10, -4 },
{ 507, 10, -4 },
{ 7055, 10, -4 },
{ -744, 10, -3 },
{ -1146, 10, -4 },
{ 8189, 10, -4 },
{ -20828, 10, -4 },
{ -17426, 10, -4 },
{ -2934, 10, -4 },
{ 16385, 10, -4 },
{ -18216, 10, -4 },
{ 511, 10, -3 },
{ 14834, 10, -4 },
{ -28421, 10, -4 },
{ -25289, 10, -4 },
{ 2263, 10, -3 },
{ -13989, 10, -4 },
{ 28899, 10, -4 },
{ -16603, 10, -4 },
{ 2195, 10, -4 },
{ 13255, 10, -4 },
{ 7893, 10, -4 },
{ -9961, 10, -4 },
{ -1775, 10, -3 },
{ 22147, 10, -4 },
{ -15595, 10, -4 },
{ -23835, 10, -4 },
{ -20836, 10, -4 },
{ 4116, 10, -4 },
{ -24954, 10, -4 },
{ -33561, 10, -4 },
{ -31888, 10, -4 },
{ -28666, 10, -4 },
{ -30489, 10, -4 },
{ -21912, 10, -4 },
{ -20101, 10, -4 },
{ -1503, 10, -3 },
{ -7877, 10, -4 },
{ 25016, 10, -4 },
{ 33733, 10, -4 },
{ 32783, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
17,
18,
18,
19,
22,
23,
25
},
aid2 {
32,
33,
4,
21,
19,
22,
23,
25,
26,
26
}
}
}
}
}
},
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 { 675, 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 10
},
{
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 7
},
{
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 '00000371E07B3C000002000000080000000016000000000000003C58
80000580160000B10000001E00040000000D2CE1980632CE83100400880224D258008208002522
002088010E6CC81E6632C4F59B95312867C619D8E987FED8F38EC0000142000A00008000028400
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
(10S,12S)-6,9-dimethoxy-8-(methoxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.0
2,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate;iodopalladium(1+)"
},
{
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 "(10S,12S)-6,9-dimethoxy-8-(methoxymethyl)-14-oxa-1,11-diaz
atetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid
dimethyl ester;iodopalladium(1+)"
},
{
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
(10S,12S)-6,9-dimethoxy-8-(methoxymethyl)-14-oxa-1,11-diazatetr
acyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-
dicarboxylate;iodopalladium(1+)"
},
{
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
(10S,12S)-6,9-dimethoxy-8-(methoxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.0
2,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate;iodopalladium(1+)"
},
{
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
(10S,12S)-6,9-dimethoxy-8-(methoxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.0
2,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate;iodanylpalladium(1+)"
},
{
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 "(10S,12S)-6,9-dimethoxy-8-(methoxymethyl)-14-oxa-1,11-diaz
atetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid
dimethyl ester;iodopalladium(1+)"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H23N2O8.HI.Pd/c1-24-9-11-15-12(6-10(17(22)26-3
)7-14(15)25-2)20-8-13-16(19(11,28-5)29-20)21(13)18(23)27-4;;/h6-7,9,11,13,16H,
8H2,1-5H3;1H;/q-1;;+2/p-1/t11?,13-,16-,19?,21?;;/m0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PNNGSXFFDLYZCK-LRHSUFHSSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "639.95339"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H23IN2O8Pd"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "640.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CO[CH-]C1C2=C(C=C(C=C2OC)C(=O)OC)N3CC4C(C1(O3)OC)N4C(=O)OC
.[Pd+]I"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CO[CH-]C1C2=C(C=C(C=C2OC)C(=O)OC)N3C[C@H]4[C@@H](C1(O3)OC)
N4C(=O)OC.[Pd+]I"
},
{
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 "639.95339"
}
},
count {
heavy-atom 31,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}