PC-Compounds ::= {
{
id {
id cid 60147491
},
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,
97,
98,
99,
100,
101
},
element {
cu,
o,
o,
o,
o,
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,
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
},
charge {
{
aid 1,
value 2
},
{
aid 4,
value -1
},
{
aid 5,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
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,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
31,
31,
32,
33,
34,
35,
36,
36,
37,
37,
38,
39,
40,
40,
41,
41,
42,
43,
44,
45,
48,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57
},
aid2 {
2,
3,
4,
5,
32,
33,
34,
35,
38,
52,
39,
53,
44,
54,
45,
55,
46,
56,
47,
57,
48,
49,
16,
48,
70,
17,
49,
71,
18,
20,
58,
19,
21,
59,
22,
60,
61,
23,
62,
63,
24,
30,
25,
31,
26,
64,
65,
27,
66,
67,
28,
36,
29,
37,
28,
40,
29,
41,
38,
39,
32,
68,
33,
69,
34,
35,
42,
43,
42,
72,
43,
73,
44,
45,
46,
74,
47,
75,
76,
77,
46,
47,
50,
51,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101
},
order {
complex,
complex,
complex,
complex,
double,
double,
single,
single,
single,
single,
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,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 14,
top 18,
bottom 20,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 19,
bottom 21,
below 59,
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,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101
},
conformers {
{
x {
{ 75772, 10, -4 },
{ 8051, 10, -3 },
{ 85554, 10, -4 },
{ 65932, 10, -4 },
{ 71053, 10, -4 },
{ 42131, 10, -4 },
{ 76678, 10, -4 },
{ 27338, 10, -4 },
{ 78119, 10, -4 },
{ 31861, 10, -4 },
{ 96429, 10, -4 },
{ 89013, 10, -4 },
{ 127908, 10, -4 },
{ 85272, 10, -4 },
{ 112344, 10, -4 },
{ 75508, 10, -4 },
{ 107957, 10, -4 },
{ 73317, 10, -4 },
{ 114041, 10, -4 },
{ 69572, 10, -4 },
{ 98149, 10, -4 },
{ 64639, 10, -4 },
{ 111845, 10, -4 },
{ 59764, 10, -4 },
{ 91914, 10, -4 },
{ 55972, 10, -4 },
{ 103015, 10, -4 },
{ 53806, 10, -4 },
{ 94161, 10, -4 },
{ 75718, 10, -4 },
{ 95924, 10, -4 },
{ 736, 10, -2 },
{ 86914, 10, -4 },
{ 6459, 10, -3 },
{ 77904, 10, -4 },
{ 53638, 10, -4 },
{ 81914, 10, -4 },
{ 4427, 10, -3 },
{ 85655, 10, -4 },
{ 48752, 10, -4 },
{ 103976, 10, -4 },
{ 55782, 10, -4 },
{ 75679, 10, -4 },
{ 36891, 10, -4 },
{ 86381, 10, -4 },
{ 39147, 10, -4 },
{ 95603, 10, -4 },
{ 92025, 10, -4 },
{ 12232, 10, -3 },
{ 101789, 10, -4 },
{ 126707, 10, -4 },
{ 32602, 10, -4 },
{ 68373, 10, -4 },
{ 2, 10, 0 },
{ 78869, 10, -4 },
{ 3415, 10, -3 },
{ 105473, 10, -4 },
{ 79866, 10, -4 },
{ 114121, 10, -4 },
{ 74675, 10, -4 },
{ 79517, 10, -4 },
{ 117922, 10, -4 },
{ 119621, 10, -4 },
{ 60769, 10, -4 },
{ 68496, 10, -4 },
{ 118045, 10, -4 },
{ 113228, 10, -4 },
{ 81755, 10, -4 },
{ 100771, 10, -4 },
{ 8714, 10, -3 },
{ 108879, 10, -4 },
{ 47597, 10, -4 },
{ 79224, 10, -4 },
{ 50217, 10, -4 },
{ 109603, 10, -4 },
{ 50914, 10, -4 },
{ 69634, 10, -4 },
{ 103128, 10, -4 },
{ 107842, 10, -4 },
{ 10045, 10, -3 },
{ 121136, 10, -4 },
{ 129427, 10, -4 },
{ 132279, 10, -4 },
{ 34482, 10, -4 },
{ 26694, 10, -4 },
{ 30722, 10, -4 },
{ 71827, 10, -4 },
{ 63225, 10, -4 },
{ 6492, 10, -3 },
{ 15788, 10, -4 },
{ 1545, 10, -3 },
{ 24212, 10, -4 },
{ 85051, 10, -4 },
{ 79333, 10, -4 },
{ 72686, 10, -4 },
{ 28114, 10, -4 },
{ 35569, 10, -4 },
{ 40185, 10, -4 },
{ 108119, 10, -4 },
{ 11108, 10, -3 },
{ 102827, 10, -4 }
},
y {
{ -3351, 10, -4 },
{ -12157, 10, -4 },
{ -1584, 10, -4 },
{ -5136, 10, -4 },
{ 5399, 10, -4 },
{ -31301, 10, -4 },
{ 40969, 10, -4 },
{ -44889, 10, -4 },
{ 612, 10, -2 },
{ -6446, 10, -3 },
{ 69927, 10, -4 },
{ -58926, 10, -4 },
{ 2103, 10, -3 },
{ -42014, 10, -4 },
{ 13431, 10, -4 },
{ -44174, 10, -4 },
{ 22417, 10, -4 },
{ -5354, 10, -3 },
{ 3011, 10, -3 },
{ -36604, 10, -4 },
{ 22351, 10, -4 },
{ -57691, 10, -4 },
{ 39669, 10, -4 },
{ -36591, 10, -4 },
{ 3017, 10, -3 },
{ -53517, 10, -4 },
{ 43936, 10, -4 },
{ -44144, 10, -4 },
{ 39717, 10, -4 },
{ -28961, 10, -4 },
{ 12602, 10, -4 },
{ -19385, 10, -4 },
{ 8263, 10, -4 },
{ -15046, 10, -4 },
{ 12602, 10, -4 },
{ -28931, 10, -4 },
{ 3017, 10, -3 },
{ -41069, 10, -4 },
{ 45375, 10, -4 },
{ -60464, 10, -4 },
{ 54107, 10, -4 },
{ -19361, 10, -4 },
{ 22351, 10, -4 },
{ -47848, 10, -4 },
{ 55566, 10, -4 },
{ -5761, 10, -3 },
{ 59961, 10, -4 },
{ -4939, 10, -3 },
{ 12737, 10, -4 },
{ -47231, 10, -4 },
{ 3751, 10, -4 },
{ -28268, 10, -4 },
{ 4654, 10, -3 },
{ -51682, 10, -4 },
{ 71172, 10, -4 },
{ -74195, 10, -4 },
{ 74195, 10, -4 },
{ -48584, 10, -4 },
{ 21752, 10, -4 },
{ -5959, 10, -3 },
{ -53568, 10, -4 },
{ 25275, 10, -4 },
{ 32813, 10, -4 },
{ -62535, 10, -4 },
{ -62545, 10, -4 },
{ 39672, 10, -4 },
{ 45713, 10, -4 },
{ -30373, 10, -4 },
{ 8736, 10, -4 },
{ -36102, 10, -4 },
{ 829, 10, -3 },
{ -30327, 10, -4 },
{ 35756, 10, -4 },
{ -66488, 10, -4 },
{ 5671, 10, -3 },
{ -15521, 10, -4 },
{ 23731, 10, -4 },
{ -53284, 10, -4 },
{ -45892, 10, -4 },
{ -41177, 10, -4 },
{ 1031, 10, -4 },
{ -182, 10, -3 },
{ 6471, 10, -4 },
{ -2236, 10, -3 },
{ -26388, 10, -4 },
{ -34177, 10, -4 },
{ 51688, 10, -4 },
{ 49994, 10, -4 },
{ 41391, 10, -4 },
{ -47132, 10, -4 },
{ -55894, 10, -4 },
{ -56232, 10, -4 },
{ 70708, 10, -4 },
{ 77355, 10, -4 },
{ 71637, 10, -4 },
{ -75614, 10, -4 },
{ -8023, 10, -3 },
{ -72775, 10, -4 },
{ 68588, 10, -4 },
{ 7684, 10, -3 },
{ 79802, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
20,
20,
21,
21,
24,
25,
26,
26,
27,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
44,
45
},
aid2 {
14,
15,
24,
30,
25,
31,
36,
37,
28,
40,
29,
41,
38,
39,
32,
33,
34,
35,
42,
43,
42,
43,
44,
45,
46,
47,
46,
47
}
}
}
}
}
},
charge 0,
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 { 158, 10, 1 }
},
{
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 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
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 8
},
{
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 '00000371F07F3C000000000400000000000000000001020000003060
0000060C000000814000001E00100000000C2CC19806320682C004008802A15210028208002020
000088804E88C80D272284B11A84302225D6158AA98790F0FF0EA0000108001840004000021000
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 "copper;(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro
-5H-benzo[a]heptalen-10-olate"
},
{
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 "copper;(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro
-5H-benzo[a]heptalen-10-olate"
},
{
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 "copper;(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-
dihydro-5H-benzo[a]heptalen-10-olate"
},
{
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 "copper;(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro
-5H-benzo[a]heptalen-10-olate"
},
{
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 "copper;(7S)-7-acetamido-1,2,3-trimethoxy-9-oxidanylidene-6
,7-dihydro-5H-benzo[a]heptalen-10-olate"
},
{
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 "cupric;(7S)-7-acetamido-9-keto-1,2,3-trimethoxy-6,7-dihydr
o-5H-benzo[a]heptalen-10-olate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/2C21H23NO6.Cu/c2*1-11(23)22-15-7-5-12-9-18(26-2)2
0(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15;/h2*6,8-10,15H,5,7H2,1-4H3
,(H,22,23)(H,24,25);/q;;+2/p-2/t2*15-;/m00./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SDYRYZPVHYXIHV-ZFQYHYQMSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "831.219022"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H44CuN2O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "832.3"
},
{
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)[O-])OC)OC)OC.
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)[O-])OC)OC)OC.[Cu+2]"
},
{
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)[O-])OC)OC
)OC.CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)[O-])OC)OC)OC.[Cu+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 { 194, 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 "831.219022"
}
},
count {
heavy-atom 57,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}