PC-Compounds ::= {
{
id {
id cid 15051738
},
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,
62,
63,
64,
65,
66
},
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,
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,
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,
22,
23,
23,
24,
24,
25,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
10,
14,
14,
43,
20,
26,
18,
21,
28,
26,
27,
28,
12,
13,
18,
15,
19,
26,
52,
53,
13,
14,
36,
15,
37,
16,
38,
39,
17,
20,
40,
19,
21,
22,
23,
41,
42,
24,
44,
45,
46,
25,
47,
25,
48,
27,
49,
29,
30,
50,
51,
31,
54,
55,
32,
56,
57,
33,
58,
59,
34,
60,
61,
35,
62,
63,
64,
65,
66
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 9,
top 13,
bottom 14,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 12,
bottom 15,
below 37,
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 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,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 51991, 10, -4 },
{ 5418, 10, -3 },
{ 78919, 10, -4 },
{ 34359, 10, -4 },
{ 90994, 10, -4 },
{ 71056, 10, -4 },
{ 106549, 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 },
{ 29976, 10, -4 },
{ 73673, 10, -4 },
{ 70009, 10, -4 },
{ 87519, 10, -4 },
{ 2, 10, 0 },
{ 80103, 10, -4 },
{ 94136, 10, -4 },
{ 90403, 10, -4 },
{ 79442, 10, -4 },
{ 96666, 10, -4 },
{ 100852, 10, -4 },
{ 104328, 10, -4 },
{ 114186, 10, -4 },
{ 117661, 10, -4 },
{ 127519, 10, -4 },
{ 130995, 10, -4 },
{ 140853, 10, -4 },
{ 144329, 10, -4 },
{ 47721, 10, -4 },
{ 30162, 10, -4 },
{ 38974, 10, -4 },
{ 32881, 10, -4 },
{ 75149, 10, -4 },
{ 63855, 10, -4 },
{ 68196, 10, -4 },
{ 58564, 10, -4 },
{ 20432, 10, -4 },
{ 13815, 10, -4 },
{ 19568, 10, -4 },
{ 77814, 10, -4 },
{ 100256, 10, -4 },
{ 94422, 10, -4 },
{ 98228, 10, -4 },
{ 104364, 10, -4 },
{ 88677, 10, -4 },
{ 93552, 10, -4 },
{ 120285, 10, -4 },
{ 114149, 10, -4 },
{ 111562, 10, -4 },
{ 117698, 10, -4 },
{ 133619, 10, -4 },
{ 127483, 10, -4 },
{ 124896, 10, -4 },
{ 131031, 10, -4 },
{ 146952, 10, -4 },
{ 140817, 10, -4 },
{ 138515, 10, -4 },
{ 146483, 10, -4 },
{ 150142, 10, -4 }
},
y {
{ 34053, 10, -4 },
{ 4908, 10, -4 },
{ -7905, 10, -4 },
{ -15755, 10, -4 },
{ 175, 10, -3 },
{ -23338, 10, -4 },
{ 35165, 10, -4 },
{ 777, 10, -3 },
{ 1523, 10, -4 },
{ 24227, 10, -4 },
{ -22431, 10, -4 },
{ 5911, 10, -4 },
{ 11503, 10, -4 },
{ 14568, 10, -4 },
{ 21115, 10, -4 },
{ 6621, 10, -4 },
{ 12914, 10, -4 },
{ -6767, 10, -4 },
{ 2225, 10, -3 },
{ -3365, 10, -4 },
{ 11126, 10, -4 },
{ -607, 10, -3 },
{ 30445, 10, -4 },
{ 19171, 10, -4 },
{ 28895, 10, -4 },
{ -17891, 10, -4 },
{ 36691, 10, -4 },
{ 71, 10, -4 },
{ -9305, 10, -4 },
{ -10984, 10, -4 },
{ -2036, 10, -3 },
{ -22039, 10, -4 },
{ -31415, 10, -4 },
{ -33094, 10, -4 },
{ -4247, 10, -3 },
{ 578, 10, -4 },
{ 1258, 10, -3 },
{ 27315, 10, -4 },
{ 21953, 10, -4 },
{ 4099, 10, -4 },
{ -261, 10, -3 },
{ -9294, 10, -4 },
{ 524, 10, -4 },
{ 115, 10, -4 },
{ -5637, 10, -4 },
{ -12255, 10, -4 },
{ 36207, 10, -4 },
{ 18177, 10, -4 },
{ 4247, 10, -3 },
{ -10418, 10, -4 },
{ -15505, 10, -4 },
{ -28623, 10, -4 },
{ -19054, 10, -4 },
{ -9871, 10, -4 },
{ -4784, 10, -4 },
{ -21473, 10, -4 },
{ -2656, 10, -3 },
{ -20926, 10, -4 },
{ -15839, 10, -4 },
{ -32528, 10, -4 },
{ -37615, 10, -4 },
{ -31981, 10, -4 },
{ -26894, 10, -4 },
{ -44625, 10, -4 },
{ -48284, 10, -4 },
{ -40316, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
16,
17,
17,
19,
21,
23,
24
},
aid2 {
9,
15,
2,
20,
19,
21,
23,
24,
25,
25
}
}
}
}
}
},
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 { 84, 10, 1 }
},
{
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 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 12
},
{
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
80000580160000B10000001E00140800000D2CE1980632CE8350060088022DD2D8008208002522
002088010E6CC90E6632C4F59B9E7B28E7C619D8E987FED8F38EC0000142000A00008000028400
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 "[11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-ox
a-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl]
octanoate"
},
{
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 "octanoic acid
[11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracy
clo[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-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-ox
a-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),
3,5-trien-6-yl] octanoate"
},
{
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-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-ox
a-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl]
octanoate"
},
{
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 "[8-(aminocarbonyloxymethyl)-11-ethanoyl-4-methanoyl-9-oxid
anyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-
yl] octanoate"
},
{
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 "caprylic acid
[11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-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 "2021.05.07"
},
value sval "InChI=1S/C24H31N3O8/c1-3-4-5-6-7-8-20(30)34-19-10-15(12-28
)9-17-21(19)16(13-33-23(25)31)24(32)22-18(11-26(17)35-24)27(22)14(2)29/h9-10,1
2,16,18,22,32H,3-8,11,13H2,1-2H3,(H2,25,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GMYMEWGVVFQDFS-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 { 19, 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 "489.21111496"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H31N3O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "489.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4C(=O)C)CN2O3)O)COC(=O
)N)C=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4C(=O)C)CN2O3)O)COC(=O
)N)C=O"
},
{
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 { 149, 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 "489.21111496"
}
},
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
}
}
}