PC-Compounds ::= {
{
id {
id cid 54119514
},
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
},
element {
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,
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,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
25,
25,
26,
27,
27,
27,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
10,
14,
14,
24,
20,
28,
19,
21,
30,
24,
28,
29,
12,
13,
19,
15,
18,
28,
55,
56,
13,
14,
37,
15,
38,
16,
39,
40,
17,
20,
41,
18,
21,
22,
23,
42,
43,
25,
26,
44,
45,
46,
47,
27,
26,
48,
29,
49,
50,
51,
52,
31,
53,
54,
32,
33,
34,
57,
35,
58,
36,
59,
36,
60,
61
},
order {
single,
single,
single,
single,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 9,
top 13,
bottom 14,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 12,
bottom 15,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 2,
bottom 12,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 17,
bottom 20,
below 41,
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,
61
},
conformers {
{
x {
{ 51991, 10, -4 },
{ 5418, 10, -3 },
{ 78919, 10, -4 },
{ 34359, 10, -4 },
{ 90994, 10, -4 },
{ 615, 10, -2 },
{ 88352, 10, -4 },
{ 106549, 10, -4 },
{ 35568, 10, -4 },
{ 59357, 10, -4 },
{ 71056, 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 },
{ 53309, 10, -4 },
{ 94136, 10, -4 },
{ 90403, 10, -4 },
{ 44246, 10, -4 },
{ 79442, 10, -4 },
{ 96666, 10, -4 },
{ 100852, 10, -4 },
{ 104328, 10, -4 },
{ 114186, 10, -4 },
{ 97945, 10, -4 },
{ 117661, 10, -4 },
{ 101421, 10, -4 },
{ 111279, 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 },
{ 41626, 10, -4 },
{ 38627, 10, -4 },
{ 46867, 10, -4 },
{ 94422, 10, -4 },
{ 106952, 10, -4 },
{ 100816, 10, -4 },
{ 7138, 10, -3 },
{ 65531, 10, -4 },
{ 118143, 10, -4 },
{ 91833, 10, -4 },
{ 123773, 10, -4 },
{ 97463, 10, -4 },
{ 113434, 10, -4 }
},
y {
{ 27582, 10, -4 },
{ -1562, 10, -4 },
{ -14376, 10, -4 },
{ -22226, 10, -4 },
{ -4721, 10, -4 },
{ -1726, 10, -3 },
{ -28902, 10, -4 },
{ 28694, 10, -4 },
{ -4948, 10, -4 },
{ 17756, 10, -4 },
{ -29808, 10, -4 },
{ -56, 10, -3 },
{ 5032, 10, -4 },
{ 8097, 10, -4 },
{ 14645, 10, -4 },
{ 151, 10, -4 },
{ 6444, 10, -4 },
{ 1578, 10, -3 },
{ -13238, 10, -4 },
{ -9836, 10, -4 },
{ 4656, 10, -4 },
{ 23975, 10, -4 },
{ -1254, 10, -3 },
{ -11524, 10, -4 },
{ 127, 10, -2 },
{ 22425, 10, -4 },
{ -15751, 10, -4 },
{ -24362, 10, -4 },
{ 3022, 10, -3 },
{ -6399, 10, -4 },
{ -15776, 10, -4 },
{ -17454, 10, -4 },
{ -23474, 10, -4 },
{ -26831, 10, -4 },
{ -32851, 10, -4 },
{ -34529, 10, -4 },
{ -5892, 10, -4 },
{ 611, 10, -3 },
{ 20845, 10, -4 },
{ 15483, 10, -4 },
{ -2371, 10, -4 },
{ -908, 10, -3 },
{ -15765, 10, -4 },
{ 29737, 10, -4 },
{ -6356, 10, -4 },
{ -12108, 10, -4 },
{ -18725, 10, -4 },
{ 11707, 10, -4 },
{ -10132, 10, -4 },
{ -18371, 10, -4 },
{ -2137, 10, -3 },
{ 36, 10, -1 },
{ -5287, 10, -4 },
{ -199, 10, -4 },
{ -36, 10, -1 },
{ -26994, 10, -4 },
{ -12681, 10, -4 },
{ -22433, 10, -4 },
{ -27872, 10, -4 },
{ -37624, 10, -4 },
{ -40342, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
16,
17,
17,
18,
21,
22,
25,
31,
31,
32,
33,
34,
35
},
aid2 {
9,
15,
1,
20,
18,
21,
22,
25,
26,
26,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 { 895, 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 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 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 "2021.10.14"
},
value binary '00000371E07B3C000000000000000000000016000000000000003C78
81000580160000B14000001E00140000000D2CE1980632CE8350040088022DD2D8008208002522
002888010E6CC91E6632C4F59B9F3928E7C619DCE987FED8F38EC0000142000A00008000028400
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 "[11-acetyl-6-benzyloxy-8-(carbamoyloxymethyl)-4-formyl-14-
oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-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-8-(carbamoyloxymethyl)-4-formyl-6-phenylmethoxy-14-oxa-1,11-diazat
etracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-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-8-(carbamoyloxymethyl)-4-formyl-6-phenylmethoxy
-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca
-2(7),3,5-trien-9-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-8-(carbamoyloxymethyl)-4-formyl-6-phenylmethoxy
-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-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 "[8-(aminocarbonyloxymethyl)-11-ethanoyl-4-methanoyl-6-phen
ylmethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-tri
en-9-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
[11-acetyl-6-benzoxy-8-(carbamoyloxymethyl)-4-formyl-14-oxa-1,11-diazatetracy
clo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-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/C25H25N3O8/c1-14(30)28-20-10-27-19-8-17(11-29)9-2
1(33-12-16-6-4-3-5-7-16)22(19)18(13-34-24(26)32)25(36-27,23(20)28)35-15(2)31/h
3-9,11,18,20,23H,10,12-13H2,1-2H3,(H2,26,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NMQQQRBRBJMTSO-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 { 12, 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 "495.16416476"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H25N3O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "495.5"
},
{
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=C4OCC5=CC=CC=C5)C=O)N(C2)O3)CO
C(=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=C4OCC5=CC=CC=C5)C=O)N(C2)O3)CO
C(=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 { 138, 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 "495.16416476"
}
},
count {
heavy-atom 36,
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
}
}
}