PC-Compounds ::= {
{
id {
id cid 44243471
},
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
},
element {
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
26,
27,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
20,
31,
24,
32,
25,
33,
29,
34,
26,
27,
35,
67,
37,
68,
38,
69,
37,
38,
13,
27,
44,
14,
16,
39,
15,
40,
41,
17,
42,
43,
19,
22,
18,
21,
19,
20,
23,
24,
25,
45,
26,
46,
28,
47,
25,
29,
30,
29,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
36,
37,
64,
38,
65,
66
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
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
}
},
stereo {
tetrahedral {
center 13,
above 12,
top 14,
bottom 16,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 7,
top 36,
bottom 37,
below 64,
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
conformers {
{
x {
{ 39713, 10, -4 },
{ 56547, 10, -4 },
{ 75002, 10, -4 },
{ 8872, 10, -4 },
{ 12956, 10, -4 },
{ 55977, 10, -4 },
{ 49115, 10, -4 },
{ 66436, 10, -4 },
{ 23134, 10, -4 },
{ 57775, 10, -4 },
{ 31795, 10, -4 },
{ 40371, 10, -4 },
{ 4471, 10, -3 },
{ 5471, 10, -3 },
{ 60945, 10, -4 },
{ 38475, 10, -4 },
{ 5872, 10, -3 },
{ 4971, 10, -3 },
{ 40701, 10, -4 },
{ 48772, 10, -4 },
{ 67416, 10, -4 },
{ 2961, 10, -3 },
{ 34534, 10, -4 },
{ 57333, 10, -4 },
{ 66718, 10, -4 },
{ 20791, 10, -4 },
{ 46005, 10, -4 },
{ 24726, 10, -4 },
{ 18621, 10, -4 },
{ 41666, 10, -4 },
{ 3885, 10, -3 },
{ 64788, 10, -4 },
{ 83994, 10, -4 },
{ 5925, 10, -4 },
{ 49115, 10, -4 },
{ 40455, 10, -4 },
{ 57775, 10, -4 },
{ 31795, 10, -4 },
{ 48009, 10, -4 },
{ 60296, 10, -4 },
{ 53331, 10, -4 },
{ 66531, 10, -4 },
{ 64811, 10, -4 },
{ 34189, 10, -4 },
{ 7297, 10, -3 },
{ 29577, 10, -4 },
{ 37194, 10, -4 },
{ 22021, 10, -4 },
{ 47252, 10, -4 },
{ 38976, 10, -4 },
{ 3608, 10, -3 },
{ 32673, 10, -4 },
{ 38315, 10, -4 },
{ 45027, 10, -4 },
{ 61275, 10, -4 },
{ 69897, 10, -4 },
{ 683, 10, -2 },
{ 86706, 10, -4 },
{ 8957, 10, -3 },
{ 81283, 10, -4 },
{ 0, 10, 0 },
{ 4097, 10, -4 },
{ 11849, 10, -4 },
{ 43746, 10, -4 },
{ 4444, 10, -3 },
{ 3647, 10, -3 },
{ 43746, 10, -4 },
{ 71805, 10, -4 },
{ 17765, 10, -4 }
},
y {
{ 22443, 10, -4 },
{ 10774, 10, -4 },
{ 19661, 10, -4 },
{ 39254, 10, -4 },
{ 57258, 10, -4 },
{ 75482, 10, -4 },
{ 113973, 10, -4 },
{ 123973, 10, -4 },
{ 128973, 10, -4 },
{ 138973, 10, -4 },
{ 113973, 10, -4 },
{ 67967, 10, -4 },
{ 58957, 10, -4 },
{ 58957, 10, -4 },
{ 51139, 10, -4 },
{ 51139, 10, -4 },
{ 4139, 10, -3 },
{ 37051, 10, -4 },
{ 4139, 10, -3 },
{ 26677, 10, -4 },
{ 35656, 10, -4 },
{ 55335, 10, -4 },
{ 33763, 10, -4 },
{ 20743, 10, -4 },
{ 25263, 10, -4 },
{ 51044, 10, -4 },
{ 7623, 10, -3 },
{ 33803, 10, -4 },
{ 41479, 10, -4 },
{ 85239, 10, -4 },
{ 1248, 10, -3 },
{ 5109, 10, -4 },
{ 24035, 10, -4 },
{ 29698, 10, -4 },
{ 123973, 10, -4 },
{ 128973, 10, -4 },
{ 128973, 10, -4 },
{ 123973, 10, -4 },
{ 64207, 10, -4 },
{ 61648, 10, -4 },
{ 65002, 10, -4 },
{ 48449, 10, -4 },
{ 55987, 10, -4 },
{ 6843, 10, -3 },
{ 3841, 10, -3 },
{ 61535, 10, -4 },
{ 28163, 10, -4 },
{ 28224, 10, -4 },
{ 87929, 10, -4 },
{ 90825, 10, -4 },
{ 82549, 10, -4 },
{ 13015, 10, -4 },
{ 6303, 10, -4 },
{ 11945, 10, -4 },
{ 0, 10, 0 },
{ 1597, 10, -4 },
{ 10218, 10, -4 },
{ 18459, 10, -4 },
{ 26747, 10, -4 },
{ 29611, 10, -4 },
{ 31526, 10, -4 },
{ 23774, 10, -4 },
{ 27871, 10, -4 },
{ 120873, 10, -4 },
{ 133722, 10, -4 },
{ 133722, 10, -4 },
{ 110873, 10, -4 },
{ 127073, 10, -4 },
{ 125873, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
13,
16,
16,
17,
17,
18,
19,
20,
21,
22,
23,
24,
26,
28,
35
},
aid2 {
12,
19,
22,
18,
21,
20,
23,
24,
25,
26,
28,
25,
29,
29,
7
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 869, 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 11
},
{
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 4
},
{
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 '00000371E07A3C000000000000000000000000000000000000003000
00000608000000010000001E00100800000C3CE19806320E82C006008802A1D218028208002020
000088814E88C80D373684B11E84702225F6158BA987D3F0FF0EA0000108001840004000021000
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 "2-hydroxybutanedioic
acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-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 "2-hydroxybutanedioic
acid;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 "2-hydroxybutanedioic
acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-
benzo[a]heptalen-7-yl]acetamide"
},
{
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 "2-hydroxybutanedioic
acid;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 "2-oxidanylbutanedioic
acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]hep
talen-7-yl]ethanamide"
},
{
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 "N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[
a]heptalen-7-yl]acetamide;malic acid"
},
{
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.C4H6O5/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;5-2(4(8)9)1-3(6)7/h7,9
-11,16H,6,8H2,1-5H3,(H,23,24);2,5H,1H2,(H,6,7)(H,8,9)/t16-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QJTVTEKHKOKCMO-NTISSMGPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "533.18971080"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H31NO11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "533.5"
},
{
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(
C(C(=O)O)O)C(=O)O"
},
{
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(C(C(=O)O)O)C(=O)O"
},
{
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 { 178, 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 "533.18971080"
}
},
count {
heavy-atom 38,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}