PC-Compounds ::= {
{
id {
id cid 15051744
},
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,
n,
n,
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,
4,
4,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
26,
27,
27,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
10,
13,
13,
23,
16,
22,
28,
23,
26,
30,
26,
31,
28,
11,
12,
16,
14,
17,
12,
13,
32,
14,
33,
15,
34,
35,
18,
20,
19,
18,
21,
22,
36,
37,
38,
39,
40,
24,
41,
25,
27,
25,
26,
42,
43,
44,
45,
46,
29,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
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,
single,
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 13,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 11,
bottom 14,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 2,
bottom 11,
below 15,
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 },
{ 34359, 10, -4 },
{ 90994, 10, -4 },
{ 66428, 10, -4 },
{ 106549, 10, -4 },
{ 93047, 10, -4 },
{ 107235, 10, -4 },
{ 35568, 10, -4 },
{ 59357, 10, -4 },
{ 44558, 10, -4 },
{ 36268, 10, -4 },
{ 56769, 10, -4 },
{ 39024, 10, -4 },
{ 69485, 10, -4 },
{ 29976, 10, -4 },
{ 73673, 10, -4 },
{ 77257, 10, -4 },
{ 2, 10, 0 },
{ 74932, 10, -4 },
{ 80103, 10, -4 },
{ 87519, 10, -4 },
{ 56769, 10, -4 },
{ 90403, 10, -4 },
{ 94136, 10, -4 },
{ 96666, 10, -4 },
{ 49698, 10, -4 },
{ 100852, 10, -4 },
{ 104328, 10, -4 },
{ 112812, 10, -4 },
{ 9931, 10, -3 },
{ 47721, 10, -4 },
{ 30162, 10, -4 },
{ 38974, 10, -4 },
{ 32881, 10, -4 },
{ 20432, 10, -4 },
{ 13815, 10, -4 },
{ 19568, 10, -4 },
{ 72117, 10, -4 },
{ 81123, 10, -4 },
{ 77814, 10, -4 },
{ 100256, 10, -4 },
{ 10055, 10, -3 },
{ 45314, 10, -4 },
{ 45314, 10, -4 },
{ 54082, 10, -4 },
{ 98514, 10, -4 },
{ 106483, 10, -4 },
{ 110141, 10, -4 },
{ 117646, 10, -4 },
{ 116696, 10, -4 },
{ 107979, 10, -4 },
{ 104143, 10, -4 },
{ 103193, 10, -4 },
{ 94477, 10, -4 }
},
y {
{ 15026, 10, -4 },
{ -14118, 10, -4 },
{ -34782, 10, -4 },
{ -17277, 10, -4 },
{ -26366, 10, -4 },
{ 16138, 10, -4 },
{ 26986, 10, -4 },
{ -11257, 10, -4 },
{ -17504, 10, -4 },
{ 52, 10, -2 },
{ -13116, 10, -4 },
{ -7524, 10, -4 },
{ -4459, 10, -4 },
{ 2089, 10, -4 },
{ -12405, 10, -4 },
{ -25794, 10, -4 },
{ 3224, 10, -4 },
{ -6112, 10, -4 },
{ -25096, 10, -4 },
{ -20792, 10, -4 },
{ 11419, 10, -4 },
{ -79, 10, -2 },
{ -23777, 10, -4 },
{ 9869, 10, -4 },
{ 144, 10, -4 },
{ 17664, 10, -4 },
{ -30849, 10, -4 },
{ -18955, 10, -4 },
{ -28332, 10, -4 },
{ 23934, 10, -4 },
{ 34782, 10, -4 },
{ -18448, 10, -4 },
{ -6446, 10, -4 },
{ 8289, 10, -4 },
{ 2927, 10, -4 },
{ -18912, 10, -4 },
{ -24664, 10, -4 },
{ -31281, 10, -4 },
{ -26316, 10, -4 },
{ -20468, 10, -4 },
{ 17181, 10, -4 },
{ -849, 10, -4 },
{ 22498, 10, -4 },
{ -26465, 10, -4 },
{ -35233, 10, -4 },
{ -35233, 10, -4 },
{ -30486, 10, -4 },
{ -34145, 10, -4 },
{ -26177, 10, -4 },
{ 20051, 10, -4 },
{ 28767, 10, -4 },
{ 27817, 10, -4 },
{ 30899, 10, -4 },
{ 39615, 10, -4 },
{ 38665, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
17,
17,
18,
21,
22,
24
},
aid2 {
9,
14,
1,
18,
21,
22,
24,
25,
25
}
}
}
}
}
},
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 { 798, 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 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
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 7
},
{
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 '00000371E07B3C000000000000000000000016000000000000003C58
80000580160000B10000001E00040000000C2CF1980732CE83100400880225D258008208002122
002088000E6C881E6622C4F19BB73A28E6C619DCE807F0D0F30E40000142000A00008000028400
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-11-acetyl-4-(dimethoxymethyl)-8-methylene-14-ox
a-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-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-(dimethoxymethyl)-8-methylene-14-oxa-1,11-diazatetra
cyclo[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-(dimethoxymethyl)-8-methylidene-1
4-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-(dimethoxymethyl)-8-methylidene-1
4-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-(dimethoxymethyl)-11-ethanoyl-8-methylidene
-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-(dimethoxymethyl)-8-methylene-14-oxa-1,11-diazatetracy
clo[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/C21H24N2O8/c1-10-18-15(7-14(20(27-5)28-6)8-17(18)
29-12(3)25)22-9-16-19(23(16)11(2)24)21(10,31-22)30-13(4)26/h7-8,16,19-20H,1,9H
2,2-6H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FIODMUOASPYFAX-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 { 5, 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 "432.15326573"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H24N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "432.4"
},
{
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(=C)C4=C(C=C(C=C4OC(=O)C)C(OC)OC)N(C2)O3)O
C(=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(=C)C4=C(C=C(C=C4OC(=O)C)C(OC)OC)N(C2)O3)O
C(=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 { 104, 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 "432.15326573"
}
},
count {
heavy-atom 31,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}