PC-Compounds ::= {
{
id {
id cid 54452137
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
7,
8,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
21,
22,
23,
23,
24,
25,
25,
26,
26,
26,
27,
28,
28,
29,
30,
30,
30,
31,
33,
34,
34,
34,
35,
36,
36,
36
},
aid2 {
12,
17,
17,
27,
23,
32,
22,
24,
33,
27,
32,
33,
14,
35,
35,
15,
16,
22,
18,
21,
32,
53,
54,
31,
16,
17,
37,
18,
38,
19,
39,
40,
20,
23,
41,
21,
24,
25,
26,
42,
43,
28,
29,
44,
45,
46,
47,
30,
29,
48,
31,
49,
50,
51,
52,
34,
55,
56,
57,
36,
58,
59,
60
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 15,
above 11,
top 16,
bottom 17,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 11,
top 15,
bottom 18,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 2,
bottom 15,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 17,
top 20,
bottom 23,
below 41,
parity any,
type tetrahedral
},
planar {
left 14,
ltop -1,
lbottom 9,
right 31,
rtop 29,
rbottom 52,
parity any,
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
},
conformers {
{
x {
{ 51991, 10, -4 },
{ 5418, 10, -3 },
{ 78919, 10, -4 },
{ 34359, 10, -4 },
{ 90994, 10, -4 },
{ 6384, 10, -3 },
{ 71056, 10, -4 },
{ 107235, 10, -4 },
{ 112812, 10, -4 },
{ 126315, 10, -4 },
{ 35568, 10, -4 },
{ 59357, 10, -4 },
{ 88352, 10, -4 },
{ 106549, 10, -4 },
{ 44558, 10, -4 },
{ 36268, 10, -4 },
{ 56769, 10, -4 },
{ 39024, 10, -4 },
{ 69485, 10, -4 },
{ 77257, 10, -4 },
{ 73673, 10, -4 },
{ 29976, 10, -4 },
{ 70009, 10, -4 },
{ 87519, 10, -4 },
{ 80103, 10, -4 },
{ 2, 10, 0 },
{ 56769, 10, -4 },
{ 94136, 10, -4 },
{ 90403, 10, -4 },
{ 49698, 10, -4 },
{ 96666, 10, -4 },
{ 79442, 10, -4 },
{ 100852, 10, -4 },
{ 104328, 10, -4 },
{ 122695, 10, -4 },
{ 128958, 10, -4 },
{ 47721, 10, -4 },
{ 30162, 10, -4 },
{ 38974, 10, -4 },
{ 32881, 10, -4 },
{ 75149, 10, -4 },
{ 63855, 10, -4 },
{ 68196, 10, -4 },
{ 77814, 10, -4 },
{ 20432, 10, -4 },
{ 13815, 10, -4 },
{ 19568, 10, -4 },
{ 100256, 10, -4 },
{ 45314, 10, -4 },
{ 45314, 10, -4 },
{ 54082, 10, -4 },
{ 94422, 10, -4 },
{ 88677, 10, -4 },
{ 93552, 10, -4 },
{ 98514, 10, -4 },
{ 106483, 10, -4 },
{ 110141, 10, -4 },
{ 133792, 10, -4 },
{ 132842, 10, -4 },
{ 124125, 10, -4 }
},
y {
{ 2375, 10, -3 },
{ -5395, 10, -4 },
{ -18208, 10, -4 },
{ -26059, 10, -4 },
{ -8554, 10, -4 },
{ -22125, 10, -4 },
{ -33641, 10, -4 },
{ -2534, 10, -4 },
{ 32657, 10, -4 },
{ 21809, 10, -4 },
{ -878, 10, -3 },
{ 13923, 10, -4 },
{ -32735, 10, -4 },
{ 24861, 10, -4 },
{ -4392, 10, -4 },
{ 1199, 10, -4 },
{ 4264, 10, -4 },
{ 10812, 10, -4 },
{ -3682, 10, -4 },
{ 2611, 10, -4 },
{ 11947, 10, -4 },
{ -17071, 10, -4 },
{ -13669, 10, -4 },
{ 823, 10, -4 },
{ 20142, 10, -4 },
{ -16373, 10, -4 },
{ -15054, 10, -4 },
{ 8867, 10, -4 },
{ 18592, 10, -4 },
{ -22125, 10, -4 },
{ 26387, 10, -4 },
{ -28195, 10, -4 },
{ -10232, 10, -4 },
{ -19609, 10, -4 },
{ 3113, 10, -3 },
{ 38926, 10, -4 },
{ -9725, 10, -4 },
{ 2277, 10, -4 },
{ 17012, 10, -4 },
{ 1165, 10, -3 },
{ -6204, 10, -4 },
{ -12913, 10, -4 },
{ -19598, 10, -4 },
{ 25904, 10, -4 },
{ -10188, 10, -4 },
{ -15941, 10, -4 },
{ -22558, 10, -4 },
{ 7874, 10, -4 },
{ -17741, 10, -4 },
{ -2651, 10, -3 },
{ -2651, 10, -3 },
{ 32167, 10, -4 },
{ -38926, 10, -4 },
{ -29358, 10, -4 },
{ -21763, 10, -4 },
{ -25422, 10, -4 },
{ -17454, 10, -4 },
{ 35043, 10, -4 },
{ 43759, 10, -4 },
{ 42809, 10, -4 }
},
style {
annotation {
crossed,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
16,
17,
19,
20,
20,
21,
24,
25,
28
},
aid2 {
31,
11,
18,
1,
23,
21,
24,
25,
28,
29,
29
}
}
}
}
}
},
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 { 988, 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 1
},
{
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 10
},
{
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 '00000371E07BBC000000000000000000000016000000000000003C58
80000580160000B10000001E00140000000D2CE1980632CE83500400A80235F358008208002122
002088002E6C991E66A2C4F19B9F3A28E7C619DCE807F0D0F30EC0000142000A00008000028400
140000000000000000'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 "[9-acetoxy-4-(acetoxyiminomethyl)-11-acetyl-8-(carbamoylox
ymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trie
n-6-yl] acetate"
},
{
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 "acetic acid
[11-acetyl-9-acetyloxy-4-(acetyloxyiminomethyl)-8-(carbamoyloxymethyl)-14-oxa
-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] ester"
},
{
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 "[11-acetyl-9-acetyloxy-4-(acetyloxyiminomethyl)-8-(carbamo
yloxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] acetate"
},
{
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 "[11-acetyl-9-acetyloxy-4-(acetyloxyiminomethyl)-8-(carbamo
yloxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-
trien-6-yl] acetate"
},
{
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 "[9-acetyloxy-4-(acetyloxyiminomethyl)-8-(aminocarbonyloxym
ethyl)-11-ethanoyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7
),3,5-trien-6-yl] ethanoate"
},
{
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 "acetic acid
[9-acetoxy-11-acetyl-4-(acetyloximinomethyl)-8-(carbamoyloxymethyl)-14-oxa-1,
11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H24N4O10/c1-10(27)26-17-8-25-16-5-14(7-24-35-1
3(4)30)6-18(33-11(2)28)19(16)15(9-32-21(23)31)22(36-25,20(17)26)34-12(3)29/h5-
7,15,17,20H,8-9H2,1-4H3,(H2,23,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WVQYIMRLQGSSRG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -1, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "504.14924298"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H24N4O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "504.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C=NOC(=O)C)N(C2)O3)C
OC(=O)N)OC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C=NOC(=O)C)N(C2)O3)C
OC(=O)N)OC(=O)C"
},
{
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 { 176, 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 "504.14924298"
}
},
count {
heavy-atom 36,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}