PC-Compounds ::= {
{
id {
id cid 59762522
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
25,
26,
26,
27,
27,
28,
28,
29,
31,
32,
32,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38
},
aid2 {
15,
22,
10,
34,
25,
35,
24,
29,
36,
30,
37,
33,
38,
31,
11,
24,
51,
15,
23,
12,
14,
39,
13,
40,
41,
17,
42,
43,
19,
27,
16,
44,
20,
45,
46,
18,
26,
19,
25,
28,
21,
47,
48,
22,
49,
50,
52,
53,
24,
54,
55,
29,
30,
56,
31,
57,
32,
58,
30,
33,
33,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 9,
top 12,
bottom 14,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 10,
bottom 16,
below 44,
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
},
conformers {
{
x {
{ 47064, 10, -4 },
{ 71347, 10, -4 },
{ 53788, 10, -4 },
{ 70052, 10, -4 },
{ 70622, 10, -4 },
{ 89077, 10, -4 },
{ 22948, 10, -4 },
{ 27031, 10, -4 },
{ 54447, 10, -4 },
{ 61374, 10, -4 },
{ 58786, 10, -4 },
{ 68786, 10, -4 },
{ 75021, 10, -4 },
{ 52551, 10, -4 },
{ 57036, 10, -4 },
{ 62669, 10, -4 },
{ 72796, 10, -4 },
{ 63786, 10, -4 },
{ 54776, 10, -4 },
{ 5833, 10, -3 },
{ 48358, 10, -4 },
{ 42725, 10, -4 },
{ 55741, 10, -4 },
{ 6008, 10, -3 },
{ 62847, 10, -4 },
{ 81491, 10, -4 },
{ 43686, 10, -4 },
{ 4861, 10, -3 },
{ 71408, 10, -4 },
{ 80793, 10, -4 },
{ 34866, 10, -4 },
{ 38802, 10, -4 },
{ 32697, 10, -4 },
{ 7698, 10, -3 },
{ 52926, 10, -4 },
{ 78863, 10, -4 },
{ 9807, 10, -3 },
{ 2, 10, 0 },
{ 62084, 10, -4 },
{ 74372, 10, -4 },
{ 67406, 10, -4 },
{ 80607, 10, -4 },
{ 78886, 10, -4 },
{ 63218, 10, -4 },
{ 67107, 10, -4 },
{ 67703, 10, -4 },
{ 64298, 10, -4 },
{ 57713, 10, -4 },
{ 49888, 10, -4 },
{ 42707, 10, -4 },
{ 48264, 10, -4 },
{ 38286, 10, -4 },
{ 37691, 10, -4 },
{ 51303, 10, -4 },
{ 50707, 10, -4 },
{ 87046, 10, -4 },
{ 43652, 10, -4 },
{ 5127, 10, -3 },
{ 36097, 10, -4 },
{ 82102, 10, -4 },
{ 80472, 10, -4 },
{ 71857, 10, -4 },
{ 46749, 10, -4 },
{ 52391, 10, -4 },
{ 59102, 10, -4 },
{ 75351, 10, -4 },
{ 83972, 10, -4 },
{ 82375, 10, -4 },
{ 100781, 10, -4 },
{ 103646, 10, -4 },
{ 95358, 10, -4 },
{ 14075, 10, -4 },
{ 18172, 10, -4 },
{ 25925, 10, -4 }
},
y {
{ 40439, 10, -4 },
{ 29934, 10, -4 },
{ -40377, 10, -4 },
{ 12662, 10, -4 },
{ -52046, 10, -4 },
{ -43158, 10, -4 },
{ -23566, 10, -4 },
{ -5562, 10, -4 },
{ 5147, 10, -4 },
{ 30682, 10, -4 },
{ -3862, 10, -4 },
{ -3862, 10, -4 },
{ -11681, 10, -4 },
{ -11681, 10, -4 },
{ 39691, 10, -4 },
{ 47954, 10, -4 },
{ -2143, 10, -3 },
{ -25769, 10, -4 },
{ -2143, 10, -3 },
{ 56964, 10, -4 },
{ 57711, 10, -4 },
{ 49448, 10, -4 },
{ 22419, 10, -4 },
{ 1341, 10, -3 },
{ -36143, 10, -4 },
{ -27164, 10, -4 },
{ -7485, 10, -4 },
{ -29057, 10, -4 },
{ -42077, 10, -4 },
{ -37557, 10, -4 },
{ -11776, 10, -4 },
{ -29017, 10, -4 },
{ -21341, 10, -4 },
{ 38197, 10, -4 },
{ -5034, 10, -3 },
{ -57711, 10, -4 },
{ -38785, 10, -4 },
{ -33122, 10, -4 },
{ 1387, 10, -4 },
{ -1172, 10, -4 },
{ 2182, 10, -4 },
{ -14371, 10, -4 },
{ -6833, 10, -4 },
{ 39228, 10, -4 },
{ 43625, 10, -4 },
{ 51573, 10, -4 },
{ 58643, 10, -4 },
{ 63133, 10, -4 },
{ 63719, 10, -4 },
{ 60261, 10, -4 },
{ 5611, 10, -4 },
{ 53778, 10, -4 },
{ 45829, 10, -4 },
{ 26748, 10, -4 },
{ 188, 10, -2 },
{ -2441, 10, -3 },
{ -1285, 10, -4 },
{ -34657, 10, -4 },
{ -34596, 10, -4 },
{ 34704, 10, -4 },
{ 4332, 10, -3 },
{ 41689, 10, -4 },
{ -49805, 10, -4 },
{ -56517, 10, -4 },
{ -50875, 10, -4 },
{ -6282, 10, -3 },
{ -61223, 10, -4 },
{ -52602, 10, -4 },
{ -44361, 10, -4 },
{ -36073, 10, -4 },
{ -33209, 10, -4 },
{ -31294, 10, -4 },
{ -39046, 10, -4 },
{ -34949, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
14,
14,
15,
17,
17,
18,
19,
25,
26,
27,
28,
29,
31,
32
},
aid2 {
9,
19,
27,
10,
18,
26,
25,
28,
29,
30,
31,
32,
30,
33,
33
}
}
}
}
}
},
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 { 947, 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 9
},
{
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 1
},
{
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 9
},
{
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 '00000371F07B3C000000000000000000000000000000000000003440
00000608000000010000001E00140000000C2CE19806320682D004008802A15210028208002020
00208880CE88C80D672284B13E9E302225D6158AA98790F0FF0EA0000108001840004000021000
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-[methoxy-[(2R)-tetrahydropyran-2-yl]amino]-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-[methoxy-[(2R)-2-oxanyl]amino]-N-[(7S)-1,2,3,10-tetramet
hoxy-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-[methoxy-[(2R)-oxan-2-yl]amino]-N-[(7S<
/I>)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]a
cetamide"
},
{
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-[methoxy-[(2R)-oxan-2-yl]amino]-N-[(7S)-1,2,3,10-tetrame
thoxy-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-[methoxy-[(2R)-oxan-2-yl]amino]-N-[(7S)-1,2,3,10-tetrame
thoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-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]-2-[methoxy-[(2R)-tetrahydropyran-2-yl]amino]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H36N2O8/c1-33-22-12-10-18-19(15-21(22)31)20(29
-24(32)16-30(37-5)25-8-6-7-13-38-25)11-9-17-14-23(34-2)27(35-3)28(36-4)26(17)1
8/h10,12,14-15,20,25H,6-9,11,13,16H2,1-5H3,(H,29,32)/t20-,25+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JNYDRXHEUCNRLN-NBGIEHNGSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "528.24716611"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H36N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "528.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)CN(C
4CCCCO4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)
CN([C@H]4CCCCO4)OC"
},
{
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 { 105, 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 "528.24716611"
}
},
count {
heavy-atom 38,
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 1,
tautomers -1
}
}
}