PC-Compounds ::= {
{
id {
id cid 70680212
},
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
},
element {
ru,
p,
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,
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
},
charge {
{
aid 1,
value 2
},
{
aid 4,
value 1
},
{
aid 5,
value -1
},
{
aid 12,
value -1
},
{
aid 29,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
1,
1,
2,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
2,
3,
5,
6,
12,
29,
7,
8,
9,
23,
12,
10,
11,
13,
20,
14,
15,
16,
17,
18,
19,
10,
30,
21,
13,
22,
24,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
26,
49,
25,
50,
25,
51,
28,
52,
27,
53,
54,
27,
55,
56,
57,
58,
59
},
order {
complex,
complex,
complex,
complex,
complex,
complex,
single,
single,
single,
double,
triple,
single,
single,
single,
double,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 2,
lbottom 30,
right 10,
rtop 5,
rbottom 21,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 4565, 10, -3 },
{ 39727, 10, -4 },
{ 3756, 10, -3 },
{ 2565, 10, -3 },
{ 5374, 10, -3 },
{ 4874, 10, -3 },
{ 33641, 10, -4 },
{ 29863, 10, -4 },
{ 44616, 10, -4 },
{ 54669, 10, -4 },
{ 6183, 10, -3 },
{ 3565, 10, -3 },
{ 5874, 10, -3 },
{ 27555, 10, -4 },
{ 24103, 10, -4 },
{ 37471, 10, -4 },
{ 2, 10, 0 },
{ 29773, 10, -4 },
{ 27968, 10, -4 },
{ 43393, 10, -4 },
{ 64152, 10, -4 },
{ 7141, 10, -3 },
{ 33492, 10, -4 },
{ 64086, 10, -4 },
{ 72579, 10, -4 },
{ 48532, 10, -4 },
{ 58948, 10, -4 },
{ 3937, 10, -3 },
{ 43734, 10, -4 },
{ 44784, 10, -4 },
{ 22635, 10, -4 },
{ 23782, 10, -4 },
{ 32475, 10, -4 },
{ 25966, 10, -4 },
{ 18189, 10, -4 },
{ 2224, 10, -3 },
{ 31743, 10, -4 },
{ 39845, 10, -4 },
{ 43198, 10, -4 },
{ 21022, 10, -4 },
{ 13885, 10, -4 },
{ 18978, 10, -4 },
{ 35973, 10, -4 },
{ 29717, 10, -4 },
{ 23573, 10, -4 },
{ 21853, 10, -4 },
{ 26946, 10, -4 },
{ 34083, 10, -4 },
{ 37194, 10, -4 },
{ 64776, 10, -4 },
{ 76384, 10, -4 },
{ 27326, 10, -4 },
{ 70286, 10, -4 },
{ 78252, 10, -4 },
{ 45411, 10, -4 },
{ 62069, 10, -4 },
{ 44386, 10, -4 },
{ 43014, 10, -4 },
{ 34354, 10, -4 }
},
y {
{ -1092, 10, -4 },
{ -9245, 10, -4 },
{ 4786, 10, -4 },
{ -1092, 10, -4 },
{ -697, 10, -3 },
{ 8418, 10, -4 },
{ -1718, 10, -3 },
{ -7597, 10, -4 },
{ -18057, 10, -4 },
{ -17345, 10, -4 },
{ -1092, 10, -4 },
{ -1092, 10, -4 },
{ 8418, 10, -4 },
{ -25115, 10, -4 },
{ -14175, 10, -4 },
{ -26418, 10, -4 },
{ -595, 10, -3 },
{ 2401, 10, -4 },
{ -1894, 10, -3 },
{ 17358, 10, -4 },
{ -21655, 10, -4 },
{ -5182, 10, -4 },
{ 13921, 10, -4 },
{ 17358, 10, -4 },
{ -15532, 10, -4 },
{ 26418, 10, -4 },
{ 26418, 10, -4 },
{ 22011, 10, -4 },
{ 4804, 10, -4 },
{ -24255, 10, -4 },
{ -21342, 10, -4 },
{ -30035, 10, -4 },
{ -28888, 10, -4 },
{ -8262, 10, -4 },
{ -12312, 10, -4 },
{ -20088, 10, -4 },
{ -28793, 10, -4 },
{ -32146, 10, -4 },
{ -24044, 10, -4 },
{ 166, 10, -4 },
{ -4928, 10, -4 },
{ -12065, 10, -4 },
{ 2458, 10, -4 },
{ 8601, 10, -4 },
{ 2345, 10, -4 },
{ -17918, 10, -4 },
{ -25056, 10, -4 },
{ -19962, 10, -4 },
{ 17286, 10, -4 },
{ -27823, 10, -4 },
{ -148, 10, -3 },
{ 14569, 10, -4 },
{ 17286, 10, -4 },
{ -18032, 10, -4 },
{ 31776, 10, -4 },
{ 31776, 10, -4 },
{ 18367, 10, -4 },
{ 27027, 10, -4 },
{ 25656, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
13,
20,
24,
26
},
aid2 {
13,
20,
24,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 566, 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 5
},
{
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 2
},
{
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 '00000371E07B30020000000000200000000000000001620000002C40
00000000100058018000001E08000000000C08E996063E8092081020A8013C77C4008280203102
2008D8203864980860E2C09191942008608000C8C8071000000000000000000000000000000000
000000000000000000'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 "acetaldehyde;carbon
monoxide;ditert-butyl-[(Z)-[6-(2-pyridyl)pyridin-1-id-2-ylidene]methyl]phosph
ane;hydride;ruthenium(2+)"
},
{
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 "acetaldehyde;carbon
monoxide;ditert-butyl-[(Z)-[6-(2-pyridinyl)-2-pyridin-1-idylidene]methyl]phos
phine;hydride;ruthenium(2+)"
},
{
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 "acetaldehyde;carbon
monoxide;ditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-yliden
e)methyl]phosphane;hydride;ruthenium(2+)"
},
{
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 "acetaldehyde;carbon
monoxide;ditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosp
hane;hydride;ruthenium(2+)"
},
{
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 "carbon
monoxide;ditert-butyl-[(Z)-(6-pyridin-2-ylpyridin-1-id-2-ylidene)methyl]phosp
hane;ethanal;hydride;ruthenium(2+)"
},
{
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 "acetaldehyde;carbon
monoxide;ditert-butyl-[(Z)-[6-(2-pyridyl)pyridin-1-id-2-ylidene]methyl]phosph
ine;hydride;ruthenium(2+)"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H26N2P.C2H4O.CO.Ru.H/c1-18(2,3)22(19(4,5)6)14-
15-10-9-12-17(21-15)16-11-7-8-13-20-16;1-2-3;1-2;;/h7-14H,1-6H3;2H,1H3;;;/q-1;
;;+2;-1/b15-14-;;;;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NEEVMDQDORPJJB-ZCEPSRIMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "488.116656"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H31N2O2PRu"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "487.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[H-].CC=O.CC(C)(C)P(C=C1C=CC=C([N-]1)C2=CC=CC=N2)C(C)(C)C.
[C-]#[O+].[Ru+2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[H-].CC=O.CC(C)(C)P(/C=C\1/C=CC=C([N-]1)C2=CC=CC=N2)C(C)(C
)C.[C-]#[O+].[Ru+2]"
},
{
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 { 32, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "488.116656"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 5,
tautomers -1
}
}
}