PC-Compounds ::= {
{
id {
id cid 15051724
},
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
},
element {
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,
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,
7,
8,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
21,
21,
22,
23,
23,
24,
24,
24,
25,
26,
26,
27,
28,
28,
28,
29,
29,
31,
32,
32,
32
},
aid2 {
11,
15,
15,
25,
21,
30,
20,
22,
31,
25,
29,
50,
30,
31,
13,
14,
20,
16,
19,
30,
51,
52,
14,
15,
33,
16,
34,
17,
35,
36,
18,
21,
37,
19,
22,
23,
24,
38,
39,
27,
26,
40,
41,
42,
43,
28,
27,
29,
44,
45,
46,
47,
48,
49,
32,
53,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 10,
top 14,
bottom 15,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 13,
bottom 16,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 2,
bottom 13,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 18,
bottom 21,
below 37,
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
},
conformers {
{
x {
{ 51991, 10, -4 },
{ 5418, 10, -3 },
{ 78919, 10, -4 },
{ 34359, 10, -4 },
{ 90994, 10, -4 },
{ 6384, 10, -3 },
{ 106549, 10, -4 },
{ 71056, 10, -4 },
{ 107235, 10, -4 },
{ 35568, 10, -4 },
{ 59357, 10, -4 },
{ 88352, 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 },
{ 90403, 10, -4 },
{ 94136, 10, -4 },
{ 49698, 10, -4 },
{ 96666, 10, -4 },
{ 79442, 10, -4 },
{ 100852, 10, -4 },
{ 104328, 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 },
{ 98662, 10, -4 },
{ 91232, 10, -4 },
{ 110432, 10, -4 },
{ 88677, 10, -4 },
{ 93552, 10, -4 },
{ 98514, 10, -4 },
{ 106483, 10, -4 },
{ 110141, 10, -4 }
},
y {
{ 28365, 10, -4 },
{ -779, 10, -4 },
{ -13593, 10, -4 },
{ -21443, 10, -4 },
{ -3938, 10, -4 },
{ -1751, 10, -3 },
{ 29477, 10, -4 },
{ -29025, 10, -4 },
{ 2082, 10, -4 },
{ -4165, 10, -4 },
{ 18539, 10, -4 },
{ -28119, 10, -4 },
{ 223, 10, -4 },
{ 5815, 10, -4 },
{ 888, 10, -3 },
{ 15428, 10, -4 },
{ 934, 10, -4 },
{ 7227, 10, -4 },
{ 16563, 10, -4 },
{ -12455, 10, -4 },
{ -9053, 10, -4 },
{ 5439, 10, -4 },
{ 24758, 10, -4 },
{ -11757, 10, -4 },
{ -10438, 10, -4 },
{ 23208, 10, -4 },
{ 13483, 10, -4 },
{ -1751, 10, -3 },
{ 31003, 10, -4 },
{ -23579, 10, -4 },
{ -5616, 10, -4 },
{ -14993, 10, -4 },
{ -5109, 10, -4 },
{ 6893, 10, -4 },
{ 21628, 10, -4 },
{ 16266, 10, -4 },
{ -1588, 10, -4 },
{ -8297, 10, -4 },
{ -14982, 10, -4 },
{ 3052, 10, -3 },
{ -5572, 10, -4 },
{ -11325, 10, -4 },
{ -17942, 10, -4 },
{ 1249, 10, -3 },
{ -13126, 10, -4 },
{ -21894, 10, -4 },
{ -21894, 10, -4 },
{ 36873, 10, -4 },
{ 33988, 10, -4 },
{ 3431, 10, -3 },
{ -3431, 10, -3 },
{ -24742, 10, -4 },
{ -17148, 10, -4 },
{ -20806, 10, -4 },
{ -12838, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
17,
18,
18,
19,
22,
23,
26
},
aid2 {
10,
16,
2,
21,
19,
22,
23,
27,
26,
27
}
}
}
}
}
},
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 { 822, 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 10
},
{
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 '00000371E07B3C000000000000000000000016000000000000003C58
80000580160000B10000001E00140800000D2CE1980632CE83500600880225D258008208002122
002088000E6C891E7622C4F19B9F7A28E7C619DCF807F0D0F30EC0000142000A00008000028400
140000000000000000'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 "[9-acetoxy-11-acetyl-8-(carbamoyloxymethyl)-4-(hydroxymeth
yl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-y
l] acetate"
},
{
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 "acetic acid
[11-acetyl-9-acetyloxy-8-(carbamoyloxymethyl)-4-(hydroxymethyl)-14-oxa-1,11-d
iazatetracyclo[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 "2021.05.07"
},
value sval "[11-acetyl-9-acetyloxy-8-(carbamoyloxymethyl)-4-(hydroxyme
thyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetr
adeca-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 "2021.05.07"
},
value sval "[11-acetyl-9-acetyloxy-8-(carbamoyloxymethyl)-4-(hydroxyme
thyl)-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 "2021.05.07"
},
value sval "[9-acetyloxy-8-(aminocarbonyloxymethyl)-11-ethanoyl-4-(hyd
roxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-t
rien-6-yl] ethanoate"
},
{
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 "acetic acid
[9-acetoxy-11-acetyl-8-(carbamoyloxymethyl)-4-methylol-14-oxa-1,11-diazatetra
cyclo[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 "2021.05.07"
},
value sval "InChI=1S/C20H23N3O9/c1-9(25)23-15-6-22-14-4-12(7-24)5-16(3
0-10(2)26)17(14)13(8-29-19(21)28)20(32-22,18(15)23)31-11(3)27/h4-5,13,15,18,24
H,6-8H2,1-3H3,(H2,21,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DJEWHEQQCGMSSO-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -8, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "449.14342932"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H23N3O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "449.4"
},
{
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)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)CO)N(C2)O3)COC(=O)N)
OC(=O)C"
},
{
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)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)CO)N(C2)O3)COC(=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 "2021.05.07"
},
value fval { 158, 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 "449.14342932"
}
},
count {
heavy-atom 32,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}