PC-Compounds ::= {
{
id {
id cid 11999755
},
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
},
element {
tc,
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
},
isotope {
{
aid 1,
value 99
}
},
charge {
{
aid 10,
value -1
},
{
aid 11,
value -1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
11,
12,
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,
24,
25,
25,
26,
26,
27,
27,
28,
30,
31,
32,
32,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44
},
aid2 {
43,
84,
44,
85,
24,
35,
28,
36,
29,
37,
33,
38,
30,
31,
45,
46,
45,
46,
17,
31,
52,
39,
41,
78,
40,
42,
79,
18,
20,
47,
19,
48,
49,
21,
50,
51,
23,
26,
22,
25,
23,
24,
27,
28,
29,
53,
30,
54,
32,
55,
29,
33,
34,
33,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
73,
74,
75,
40,
69,
70,
71,
72,
43,
45,
76,
44,
46,
77,
80,
81,
82,
83
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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
}
},
stereo {
tetrahedral {
center 17,
above 14,
top 18,
bottom 20,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 15,
top 43,
bottom 45,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 16,
top 44,
bottom 46,
below 77,
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85
},
conformers {
{
x {
{ 0, 10, 0 },
{ 39525, 10, -4 },
{ 100146, 10, -4 },
{ 64763, 10, -4 },
{ 81598, 10, -4 },
{ 100052, 10, -4 },
{ 33923, 10, -4 },
{ 38006, 10, -4 },
{ 81027, 10, -4 },
{ 30864, 10, -4 },
{ 108807, 10, -4 },
{ 39525, 10, -4 },
{ 100146, 10, -4 },
{ 65422, 10, -4 },
{ 56845, 10, -4 },
{ 82826, 10, -4 },
{ 69761, 10, -4 },
{ 79761, 10, -4 },
{ 85996, 10, -4 },
{ 63526, 10, -4 },
{ 8377, 10, -3 },
{ 74761, 10, -4 },
{ 65751, 10, -4 },
{ 73822, 10, -4 },
{ 92466, 10, -4 },
{ 54661, 10, -4 },
{ 59585, 10, -4 },
{ 82383, 10, -4 },
{ 91768, 10, -4 },
{ 45842, 10, -4 },
{ 71055, 10, -4 },
{ 49777, 10, -4 },
{ 43672, 10, -4 },
{ 66716, 10, -4 },
{ 63901, 10, -4 },
{ 89838, 10, -4 },
{ 109045, 10, -4 },
{ 30975, 10, -4 },
{ 65505, 10, -4 },
{ 74166, 10, -4 },
{ 48185, 10, -4 },
{ 91486, 10, -4 },
{ 48185, 10, -4 },
{ 91486, 10, -4 },
{ 39525, 10, -4 },
{ 100146, 10, -4 },
{ 636, 10, -2 },
{ 85347, 10, -4 },
{ 78381, 10, -4 },
{ 91582, 10, -4 },
{ 89861, 10, -4 },
{ 59239, 10, -4 },
{ 98021, 10, -4 },
{ 54628, 10, -4 },
{ 62244, 10, -4 },
{ 47072, 10, -4 },
{ 72302, 10, -4 },
{ 64026, 10, -4 },
{ 6113, 10, -3 },
{ 57724, 10, -4 },
{ 63366, 10, -4 },
{ 70078, 10, -4 },
{ 86326, 10, -4 },
{ 94947, 10, -4 },
{ 9335, 10, -3 },
{ 111757, 10, -4 },
{ 114621, 10, -4 },
{ 106333, 10, -4 },
{ 69491, 10, -4 },
{ 6152, 10, -3 },
{ 7018, 10, -3 },
{ 78151, 10, -4 },
{ 25051, 10, -4 },
{ 29148, 10, -4 },
{ 369, 10, -2 },
{ 48185, 10, -4 },
{ 86117, 10, -4 },
{ 56845, 10, -4 },
{ 82826, 10, -4 },
{ 54291, 10, -4 },
{ 50305, 10, -4 },
{ 8538, 10, -3 },
{ 89366, 10, -4 },
{ 39525, 10, -4 },
{ 100146, 10, -4 }
},
y {
{ 76628, 10, -4 },
{ 412, 10, -2 },
{ 62, 10, -2 },
{ 89883, 10, -4 },
{ 78215, 10, -4 },
{ 87102, 10, -4 },
{ 106694, 10, -4 },
{ 124698, 10, -4 },
{ 142923, 10, -4 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 362, 10, -2 },
{ 135408, 10, -4 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 126398, 10, -4 },
{ 126398, 10, -4 },
{ 11858, 10, -3 },
{ 11858, 10, -3 },
{ 10883, 10, -3 },
{ 104491, 10, -4 },
{ 10883, 10, -3 },
{ 94118, 10, -4 },
{ 103096, 10, -4 },
{ 122776, 10, -4 },
{ 101203, 10, -4 },
{ 88184, 10, -4 },
{ 92703, 10, -4 },
{ 118484, 10, -4 },
{ 14367, 10, -3 },
{ 101243, 10, -4 },
{ 108919, 10, -4 },
{ 15268, 10, -3 },
{ 7992, 10, -3 },
{ 7255, 10, -3 },
{ 91475, 10, -4 },
{ 97139, 10, -4 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 362, 10, -2 },
{ 112, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 127092, 10, -4 },
{ 129088, 10, -4 },
{ 132442, 10, -4 },
{ 11589, 10, -3 },
{ 123427, 10, -4 },
{ 135871, 10, -4 },
{ 10585, 10, -3 },
{ 128975, 10, -4 },
{ 95603, 10, -4 },
{ 95664, 10, -4 },
{ 15537, 10, -3 },
{ 158266, 10, -4 },
{ 14999, 10, -3 },
{ 80455, 10, -4 },
{ 73744, 10, -4 },
{ 79386, 10, -4 },
{ 6744, 10, -3 },
{ 69037, 10, -4 },
{ 77659, 10, -4 },
{ 859, 10, -2 },
{ 94187, 10, -4 },
{ 97051, 10, -4 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 1645, 10, -3 },
{ 1645, 10, -3 },
{ 98966, 10, -4 },
{ 91214, 10, -4 },
{ 95311, 10, -4 },
{ 2, 10, 0 },
{ 181, 10, -2 },
{ 15, 10, -1 },
{ 324, 10, -2 },
{ 35123, 10, -4 },
{ 42026, 10, -4 },
{ 12277, 10, -4 },
{ 5374, 10, -4 },
{ 474, 10, -2 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down
},
aid1 {
17,
20,
20,
21,
21,
22,
23,
24,
25,
26,
27,
28,
30,
32,
41,
42
},
aid2 {
14,
23,
26,
22,
25,
24,
27,
28,
29,
30,
32,
29,
33,
33,
15,
16
}
}
}
}
}
},
charge -2,
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 { 945, 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 14
},
{
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 5
},
{
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 12
},
{
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 '00000371F07B3C006000000000000000000040000000000000003000
00000608000000010000001E04100000000C2CC5D806B20E82C004048802A1D218028208002020
00008881CE88C80F672284B13E94302225D6159AA98790F0FF0EA0000108001840004000021000
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 "(2R)-2-[2-[[(1R)-1-carboxylato-2-sulfanyl-ethyl]amino]ethy
lamino]-3-sulfanyl-propanoate;technetium-99;N-[(7S)-1,2,3,10-tetramethoxy-9-ox
o-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide"
},
{
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 "(2R)-2-[2-[[(1R)-1-carboxylato-2-mercaptoethyl]amino]ethyl
amino]-3-mercaptopropanoate;technetium-99;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-
6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide"
},
{
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 "(2R)-2-[2-[[(1R)-1-carboxylato-2-sulfanyleth
yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99;N-[(7S)-
1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetam
ide"
},
{
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 "(2R)-2-[2-[[(1R)-1-carboxylato-2-sulfanylethyl]amino]ethyl
amino]-3-sulfanylpropanoate;technetium-99;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-
6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide"
},
{
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 "(2R)-2-[2-[[(2R)-1-oxidanidyl-1-oxidanylidene-3-sulfanyl-p
ropan-2-yl]amino]ethylamino]-3-sulfanyl-propanoate;technetium-99;N-[(7S)-1,2,3
,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanami
de"
},
{
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 "(2R)-2-[2-[[(1R)-1-carboxylato-2-mercapto-ethyl]amino]ethy
lamino]-3-mercapto-propionate;N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro
-5H-benzo[a]heptalen-7-yl]acetamide;technetium-99"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H25NO6.C8H16N2O4S2.Tc/c1-12(24)23-16-8-6-13-10
-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;11-7(12)5(3-15
)9-1-2-10-6(4-16)8(13)14;/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);5-6,9-10,15-16H,1-
4H2,(H,11,12)(H,13,14);/p-2/t16-;5-,6-;/m00./s1/i;;1+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RLKCOXXDSKQAJD-GEFLIKKISA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "764.113936"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H39N3O10S2Tc-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "764.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.C(
CNC(CS)C(=O)[O-])NC(CS)C(=O)[O-].[Tc]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O
C.C(CN[C@@H](CS)C(=O)[O-])N[C@@H](CS)C(=O)[O-].[99Tc]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 189, 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 "764.113936"
}
},
count {
heavy-atom 46,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 1,
covalent-unit 3,
tautomers -1
}
}
}