PC-Compounds ::= {
{
id {
id cid 9552069
},
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,
89,
90,
91,
92,
93,
94,
95,
96
},
element {
tc,
tc,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
isotope {
{
aid 1,
value 99
},
{
aid 2,
value 99
}
}
},
bonds {
aid1 {
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
13,
14,
15,
15,
15,
15,
16,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
34,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40
},
aid2 {
11,
93,
12,
94,
13,
95,
14,
96,
17,
25,
61,
18,
26,
62,
19,
27,
63,
20,
28,
64,
33,
34,
35,
36,
17,
18,
21,
22,
19,
20,
23,
24,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
29,
33,
65,
30,
34,
66,
31,
35,
67,
32,
36,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
37,
38,
39,
40,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 25,
above 7,
top 29,
bottom 33,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 8,
top 30,
bottom 34,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 9,
top 35,
bottom 31,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 10,
top 36,
bottom 32,
below 68,
parity counterclockwise,
type tetrahedral
},
planar {
left 11,
ltop -1,
lbottom 3,
right 33,
rtop 25,
rbottom 37,
parity same,
type planar
},
planar {
left 12,
ltop -1,
lbottom 4,
right 34,
rtop 26,
rbottom 38,
parity same,
type planar
},
planar {
left 13,
ltop -1,
lbottom 5,
right 35,
rtop 27,
rbottom 39,
parity same,
type planar
},
planar {
left 14,
ltop -1,
lbottom 6,
right 36,
rtop 28,
rbottom 40,
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,
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,
89,
90,
91,
92,
93,
94,
95,
96
},
conformers {
{
x {
{ 0, 10, 0 },
{ 79831, 10, -4 },
{ 30369, 10, -4 },
{ 134292, 10, -4 },
{ 30369, 10, -4 },
{ 134292, 10, -4 },
{ 6501, 10, -3 },
{ 99651, 10, -4 },
{ 6501, 10, -3 },
{ 99651, 10, -4 },
{ 3903, 10, -3 },
{ 125632, 10, -4 },
{ 3903, 10, -3 },
{ 125632, 10, -4 },
{ 82331, 10, -4 },
{ 82331, 10, -4 },
{ 73671, 10, -4 },
{ 90991, 10, -4 },
{ 73671, 10, -4 },
{ 90991, 10, -4 },
{ 77331, 10, -4 },
{ 87331, 10, -4 },
{ 77331, 10, -4 },
{ 87331, 10, -4 },
{ 5635, 10, -3 },
{ 108312, 10, -4 },
{ 5635, 10, -3 },
{ 108312, 10, -4 },
{ 5635, 10, -3 },
{ 108312, 10, -4 },
{ 5635, 10, -3 },
{ 108312, 10, -4 },
{ 4769, 10, -3 },
{ 116972, 10, -4 },
{ 4769, 10, -3 },
{ 116972, 10, -4 },
{ 4769, 10, -3 },
{ 116972, 10, -4 },
{ 4769, 10, -3 },
{ 116972, 10, -4 },
{ 69685, 10, -4 },
{ 77656, 10, -4 },
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{ 87006, 10, -4 },
{ 69685, 10, -4 },
{ 77656, 10, -4 },
{ 94976, 10, -4 },
{ 87006, 10, -4 },
{ 827, 10, -2 },
{ 74231, 10, -4 },
{ 71962, 10, -4 },
{ 81962, 10, -4 },
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{ 927, 10, -2 },
{ 827, 10, -2 },
{ 74231, 10, -4 },
{ 71962, 10, -4 },
{ 81962, 10, -4 },
{ 90431, 10, -4 },
{ 927, 10, -2 },
{ 6501, 10, -3 },
{ 99651, 10, -4 },
{ 6501, 10, -3 },
{ 99651, 10, -4 },
{ 5635, 10, -3 },
{ 108312, 10, -4 },
{ 5635, 10, -3 },
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{ 5015, 10, -3 },
{ 5635, 10, -3 },
{ 6255, 10, -3 },
{ 114512, 10, -4 },
{ 108312, 10, -4 },
{ 102112, 10, -4 },
{ 5015, 10, -3 },
{ 5635, 10, -3 },
{ 6255, 10, -3 },
{ 114512, 10, -4 },
{ 108312, 10, -4 },
{ 102112, 10, -4 },
{ 5389, 10, -3 },
{ 4769, 10, -3 },
{ 4149, 10, -3 },
{ 110772, 10, -4 },
{ 116972, 10, -4 },
{ 123172, 10, -4 },
{ 5389, 10, -3 },
{ 4769, 10, -3 },
{ 4149, 10, -3 },
{ 110772, 10, -4 },
{ 116972, 10, -4 },
{ 123172, 10, -4 },
{ 25, 10, -1 },
{ 139662, 10, -4 },
{ 25, 10, -1 },
{ 139662, 10, -4 }
},
y {
{ 624, 10, -2 },
{ 0, 10, 0 },
{ 1086, 10, -2 },
{ 1086, 10, -2 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 1086, 10, -2 },
{ 1086, 10, -2 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 1036, 10, -2 },
{ 1136, 10, -2 },
{ 412, 10, -2 },
{ 512, 10, -2 },
{ 1086, 10, -2 },
{ 462, 10, -2 },
{ 1036, 10, -2 },
{ 1136, 10, -2 },
{ 412, 10, -2 },
{ 512, 10, -2 },
{ 11726, 10, -3 },
{ 9994, 10, -3 },
{ 5486, 10, -3 },
{ 3754, 10, -3 },
{ 1036, 10, -2 },
{ 1136, 10, -2 },
{ 412, 10, -2 },
{ 512, 10, -2 },
{ 936, 10, -2 },
{ 1236, 10, -2 },
{ 312, 10, -2 },
{ 612, 10, -2 },
{ 1086, 10, -2 },
{ 1086, 10, -2 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 1186, 10, -2 },
{ 986, 10, -2 },
{ 562, 10, -2 },
{ 362, 10, -2 },
{ 9885, 10, -3 },
{ 9885, 10, -3 },
{ 118349, 10, -4 },
{ 118349, 10, -4 },
{ 3645, 10, -3 },
{ 3645, 10, -3 },
{ 5595, 10, -3 },
{ 5595, 10, -3 },
{ 12036, 10, -3 },
{ 12263, 10, -3 },
{ 11416, 10, -3 },
{ 9684, 10, -3 },
{ 9457, 10, -3 },
{ 10304, 10, -3 },
{ 5796, 10, -3 },
{ 6023, 10, -3 },
{ 5176, 10, -3 },
{ 3444, 10, -3 },
{ 3217, 10, -3 },
{ 4064, 10, -3 },
{ 1148, 10, -2 },
{ 1024, 10, -2 },
{ 524, 10, -2 },
{ 4, 10, 0 },
{ 1098, 10, -2 },
{ 1074, 10, -2 },
{ 474, 10, -2 },
{ 543, 10, -2 },
{ 936, 10, -2 },
{ 874, 10, -2 },
{ 936, 10, -2 },
{ 1236, 10, -2 },
{ 1298, 10, -2 },
{ 1236, 10, -2 },
{ 312, 10, -2 },
{ 25, 10, -1 },
{ 312, 10, -2 },
{ 612, 10, -2 },
{ 674, 10, -2 },
{ 612, 10, -2 },
{ 1186, 10, -2 },
{ 1248, 10, -2 },
{ 1186, 10, -2 },
{ 986, 10, -2 },
{ 924, 10, -2 },
{ 986, 10, -2 },
{ 562, 10, -2 },
{ 624, 10, -2 },
{ 562, 10, -2 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 1055, 10, -2 },
{ 1117, 10, -2 },
{ 431, 10, -2 },
{ 493, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
25,
26,
27,
28
},
aid2 {
7,
8,
9,
10
}
}
}
}
}
},
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 { 297, 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 12
},
{
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 8
},
{
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 16
},
{
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 '00000371F07BF8000000000000000000000040000000000000000000
00000000000000000000001C00140800000E28C10004020002D000002001002000000000000000
000000803800000000000040000400000010008000000000000000000000000000000000000000
000000000000000000'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 "(3S)-3-[[3-[[(1S,2E)-2-hydroxyimino-1-methyl-propyl]amino]
-2,2-dimethyl-propyl]amino]butan-2-one
oxime;(3R)-3-[[3-[[(1R,2E)-2-hydroxyimino-1-methyl-propyl]amino]-2,2-dimethyl
-propyl]amino]butan-2-one oxime;technetium-99"
},
{
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 "(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-d
imethylpropyl]amino]-2-butanone
oxime;(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl
]amino]-2-butanone oxime;technetium-99"
},
{
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 "(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-
ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R<
/I>,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-
2-ylidene]hydroxylamine;technetium-99"
},
{
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 "(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amin
o]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[
[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylid
ene]hydroxylamine;technetium-99"
},
{
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 "(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amin
o]-2,2-dimethyl-propyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-
[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethyl-propyl]amino]butan-2-yl
idene]hydroxylamine;technetium-99"
},
{
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 "(3S)-3-[[3-[[(1S,2E)-2-hydroximino-1-methyl-propyl]amino]-
2,2-dimethyl-propyl]amino]butan-2-one
oxime;(3R)-3-[[3-[[(1R,2E)-2-hydroximino-1-methyl-propyl]amino]-2,2-dimethyl-
propyl]amino]butan-2-one oxime;technetium-99"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/2C13H28N4O2.2Tc/c2*1-9(11(3)16-18)14-7-13(5,6)8-1
5-10(2)12(4)17-19;;/h2*9-10,14-15,18-19H,7-8H2,1-6H3;;/b2*16-11+,17-12+;;/t2*9
-,10-;;/m10../s1/i;;2*1+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IAUIBQFUUKHIOW-BJAUJDRWSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "742.25495"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H56N8O4Tc2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "742.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C(=NO)C)NCC(C)(C)CNC(C)C(=NO)C.CC(C(=NO)C)NCC(C)(C)CNC(
C)C(=NO)C.[Tc].[Tc]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H](NCC(CN[C@@H](/C(=N/O)/C)C)(C)C)/C(=N/O)/C.C[C@H](N
CC(CN[C@H](/C(=N/O)/C)C)(C)C)/C(=N/O)/C.[99Tc].[99Tc]"
},
{
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 { 179, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "742.25495"
}
},
count {
heavy-atom 40,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 2,
covalent-unit 4,
tautomers -1
}
}
}