PC-Compounds ::= {
{
id {
id cid 57539521
},
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
},
element {
pd,
o,
o,
o,
o,
o,
o,
n,
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
},
charge {
{
aid 16,
value -1
},
{
aid 28,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
6,
16,
28,
10,
21,
12,
24,
12,
25,
23,
30,
28,
13,
18,
26,
10,
11,
14,
15,
12,
31,
13,
19,
16,
17,
32,
18,
33,
34,
20,
21,
19,
35,
20,
36,
37,
38,
39,
40,
22,
23,
27,
41,
27,
25,
42,
43,
44,
45,
46,
47,
48,
49,
29,
50,
51,
52,
53,
54,
55
},
order {
double,
complex,
complex,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 14,
bottom 11,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 12,
bottom 9,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 11,
bottom 17,
below 32,
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
},
conformers {
{
x {
{ 87275, 10, -4 },
{ 50393, 10, -4 },
{ 59434, 10, -4 },
{ 75463, 10, -4 },
{ 2868, 10, -3 },
{ 90557, 10, -4 },
{ 90532, 10, -4 },
{ 68422, 10, -4 },
{ 63981, 10, -4 },
{ 6033, 10, -3 },
{ 72641, 10, -4 },
{ 68251, 10, -4 },
{ 72641, 10, -4 },
{ 6195, 10, -3 },
{ 5532, 10, -3 },
{ 77453, 10, -4 },
{ 63981, 10, -4 },
{ 61114, 10, -4 },
{ 79554, 10, -4 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 61198, 10, -4 },
{ 71104, 10, -4 },
{ 70501, 10, -4 },
{ 3732, 10, -3 },
{ 93814, 10, -4 },
{ 103636, 10, -4 },
{ 2, 10, 0 },
{ 57758, 10, -4 },
{ 7801, 10, -3 },
{ 56002, 10, -4 },
{ 67867, 10, -4 },
{ 79488, 10, -4 },
{ 67966, 10, -4 },
{ 59995, 10, -4 },
{ 59198, 10, -4 },
{ 55049, 10, -4 },
{ 85509, 10, -4 },
{ 46453, 10, -4 },
{ 55014, 10, -4 },
{ 60998, 10, -4 },
{ 69621, 10, -4 },
{ 76936, 10, -4 },
{ 76566, 10, -4 },
{ 7179, 10, -3 },
{ 64436, 10, -4 },
{ 31963, 10, -4 },
{ 10247, 10, -3 },
{ 109725, 10, -4 },
{ 104802, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ -10329, 10, -4 },
{ -6285, 10, -4 },
{ -16637, 10, -4 },
{ -18845, 10, -4 },
{ 2912, 10, -4 },
{ -19775, 10, -4 },
{ 6683, 10, -4 },
{ 18063, 10, -4 },
{ 3154, 10, -4 },
{ -6089, 10, -4 },
{ 8154, 10, -4 },
{ -11918, 10, -4 },
{ 18154, 10, -4 },
{ 6853, 10, -4 },
{ 8154, 10, -4 },
{ -8448, 10, -4 },
{ 23154, 10, -4 },
{ 14809, 10, -4 },
{ 1159, 10, -4 },
{ 18154, 10, -4 },
{ 2807, 10, -4 },
{ 235, 10, -2 },
{ 7946, 10, -4 },
{ -2648, 10, -3 },
{ -27845, 10, -4 },
{ 27845, 10, -4 },
{ 18362, 10, -4 },
{ -2763, 10, -4 },
{ -4644, 10, -4 },
{ 7879, 10, -4 },
{ -14191, 10, -4 },
{ 21254, 10, -4 },
{ 8605, 10, -4 },
{ 8705, 10, -4 },
{ -14305, 10, -4 },
{ 27903, 10, -4 },
{ 27903, 10, -4 },
{ 20706, 10, -4 },
{ 1352, 10, -3 },
{ 2885, 10, -4 },
{ 297, 10, -2 },
{ -26929, 10, -4 },
{ -32677, 10, -4 },
{ -33864, 10, -4 },
{ -29949, 10, -4 },
{ 26556, 10, -4 },
{ 33909, 10, -4 },
{ 29134, 10, -4 },
{ 21483, 10, -4 },
{ -10733, 10, -4 },
{ -581, 10, -3 },
{ 1446, 10, -4 },
{ 1326, 10, -3 },
{ 10958, 10, -4 },
{ 2498, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
13,
15,
15,
20,
21,
22,
23
},
aid2 {
14,
31,
17,
20,
21,
22,
23,
27,
27
}
}
}
}
}
},
charge -2,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 683, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 1
},
{
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 "2021.05.07"
},
value binary '00000371E07A38000000000000080000000000000001224000003C60
81000000160048C10000001E00000000000E3CE19806320E830004008802205200008208002020
000888000E88881D262284B11BA63822A4C0118EA807B0F0FF0FA0000100001840005000068000
308000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(7aR,12bS)-9-methoxy-3-methyl-spiro[1,2,4,6,7a,13-hexahydr
o-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ide-7,2
'-1,3-dioxolane];ethanone;oxopalladium"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(7aR,12bS)-9-methoxy-3-methylspiro[1,2,4,6,7a,13-hexahydro
-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ide-7,2
'-1,3-dioxolane];ethanone;oxopalladium"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(7aR,12bS)-9-methoxy-3-methyls
piro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-
ide-7,2'-1,3-dioxolane];ethanone;oxopalladium"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(7aR,12bS)-9-methoxy-3-methylspiro[1,2,4,6,7a,13-hexahydro
-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ide-7,2
'-1,3-dioxolane];ethanone;oxopalladium"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(7aR,12bS)-9-methoxy-3-methyl-spiro[1,2,4,6,7a,13-hexahydr
o-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ide-7,2
'-1,3-dioxolane];ethanone;oxidanylidenepalladium"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(7aR,12bS)-9-methoxy-3-methyl-spiro[1,2,4,6,7a,13-hexahydr
o-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ide-7,2
'-1,3-dioxolane];ethanone;ketopalladium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H22NO4.C2H3O.O.Pd/c1-21-8-7-19-13-5-6-20(23-9-
10-24-20)18(19)25-17-15(22-2)4-3-12(16(17)19)11-14(13)21;1-2-3;;/h3-6,14,18H,7
-11H2,1-2H3;1H3;;/q2*-1;;/t14?,18-,19+;;;/m1.../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FOWBMVJJVJNJOB-JFAUPFOXSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "505.07167"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H25NO6Pd-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "505.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C-]=O.CN1CCC23C4C5([CH-]C=C2C1CC6=C3C(=C(C=C6)OC)O4)OCCO
5.O=[Pd]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C-]=O.CN1CC[C@]23[C@@H]4C5([CH-]C=C2C1CC6=C3C(=C(C=C6)OC
)O4)OCCO5.O=[Pd]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 743, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "505.07167"
}
},
count {
heavy-atom 30,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}