PC-Compounds ::= {
{
id {
id cid 15051725
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
9,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
20,
21,
22,
22,
23,
24,
24,
25,
25,
25,
26,
27,
27,
28,
29,
29,
29,
30,
30,
32,
33,
33,
33,
34,
35,
35,
35
},
aid2 {
12,
16,
16,
26,
22,
31,
21,
23,
32,
26,
30,
34,
31,
32,
34,
14,
15,
21,
17,
20,
31,
53,
54,
15,
16,
36,
17,
37,
18,
38,
39,
19,
22,
40,
20,
23,
24,
25,
41,
42,
28,
27,
43,
44,
45,
46,
29,
28,
30,
47,
48,
49,
50,
51,
52,
33,
55,
56,
57,
35,
58,
59,
60
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 11,
top 15,
bottom 16,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 14,
bottom 17,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 2,
bottom 14,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 19,
bottom 22,
below 40,
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
},
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 },
{ 109193, 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 },
{ 112812, 10, -4 },
{ 122695, 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 },
{ 88677, 10, -4 },
{ 93552, 10, -4 },
{ 98514, 10, -4 },
{ 106483, 10, -4 },
{ 110141, 10, -4 },
{ 121749, 10, -4 },
{ 128823, 10, -4 },
{ 123642, 10, -4 }
},
y {
{ 22223, 10, -4 },
{ -6921, 10, -4 },
{ -19735, 10, -4 },
{ -27585, 10, -4 },
{ -1008, 10, -3 },
{ -23652, 10, -4 },
{ 23335, 10, -4 },
{ -35167, 10, -4 },
{ -406, 10, -3 },
{ 40452, 10, -4 },
{ -10307, 10, -4 },
{ 12397, 10, -4 },
{ -34261, 10, -4 },
{ -5919, 10, -4 },
{ -327, 10, -4 },
{ 2738, 10, -4 },
{ 9286, 10, -4 },
{ -5209, 10, -4 },
{ 1085, 10, -4 },
{ 1042, 10, -3 },
{ -18597, 10, -4 },
{ -15195, 10, -4 },
{ -703, 10, -4 },
{ 18616, 10, -4 },
{ -179, 10, -2 },
{ -16581, 10, -4 },
{ 17066, 10, -4 },
{ 7341, 10, -4 },
{ -23652, 10, -4 },
{ 24861, 10, -4 },
{ -29721, 10, -4 },
{ -11758, 10, -4 },
{ -21135, 10, -4 },
{ 3113, 10, -3 },
{ 29604, 10, -4 },
{ -11251, 10, -4 },
{ 751, 10, -4 },
{ 15486, 10, -4 },
{ 10124, 10, -4 },
{ -773, 10, -3 },
{ -14439, 10, -4 },
{ -21124, 10, -4 },
{ 24378, 10, -4 },
{ -11715, 10, -4 },
{ -17467, 10, -4 },
{ -24084, 10, -4 },
{ 6348, 10, -4 },
{ -19268, 10, -4 },
{ -28036, 10, -4 },
{ -28036, 10, -4 },
{ 30731, 10, -4 },
{ 27846, 10, -4 },
{ -40452, 10, -4 },
{ -30884, 10, -4 },
{ -2329, 10, -3 },
{ -26948, 10, -4 },
{ -1898, 10, -3 },
{ 23477, 10, -4 },
{ 28658, 10, -4 },
{ 35732, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
16,
18,
19,
19,
20,
23,
24,
27
},
aid2 {
11,
17,
1,
22,
20,
23,
24,
28,
27,
28
}
}
}
}
}
},
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 { 927, 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 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 '00000371E07B3C000000000000000000000016000000000000003C58
80000580160000B10000001E00140000000D2CE1980632CE83500400880225D258008208002122
002088000E6C891E6622C4F19B9F3A28E7C619DCE807F0D0F30EC0000142000A00008000028400
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 "[6,9-diacetoxy-11-acetyl-8-(carbamoyloxymethyl)-14-oxa-1,1
1-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl]methyl
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-6,9-diacetyloxy-8-(carbamoyloxymethyl)-14-oxa-1,11-diazatetracyclo
[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl]methyl 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-6,9-diacetyloxy-8-(carbamoyloxymethyl)-14-oxa-1
,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5
-trien-4-yl]methyl 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-6,9-diacetyloxy-8-(carbamoyloxymethyl)-14-oxa-1
,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl]methyl
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 "[6,9-diacetyloxy-8-(aminocarbonyloxymethyl)-11-ethanoyl-14
-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl]meth
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
[6,9-diacetoxy-11-acetyl-8-(carbamoyloxymethyl)-14-oxa-1,11-diazatetracyclo[7
.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl]methyl 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/C22H25N3O10/c1-10(26)25-17-7-24-16-5-14(8-31-11(2
)27)6-18(33-12(3)28)19(16)15(9-32-21(23)30)22(35-24,20(17)25)34-13(4)29/h5-6,1
5,17,20H,7-9H2,1-4H3,(H2,23,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VWUMRNGJCUANDF-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 { -3, 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 "491.15399400"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H25N3O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "491.4"
},
{
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)COC(=O)C)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 "2021.10.14"
},
value sval "CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)COC(=O)C)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 "2021.10.14"
},
value fval { 164, 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 "491.15399400"
}
},
count {
heavy-atom 35,
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
}
}
}