PC-Compounds ::= {
{
id {
id cid 57308684
},
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
},
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,
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,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
19,
19,
20,
21,
21,
22,
22,
22,
23,
23,
24,
25,
26,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
10,
13,
13,
37,
19,
25,
18,
20,
27,
25,
26,
27,
11,
12,
18,
14,
17,
12,
13,
30,
14,
31,
15,
32,
33,
16,
19,
34,
17,
20,
21,
22,
35,
36,
23,
24,
38,
39,
40,
41,
24,
42,
26,
28,
43,
29,
44,
45,
46,
47,
48,
49
},
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,
double,
single,
single,
single,
single,
single,
double,
double,
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 30,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 11,
bottom 14,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 2,
bottom 11,
below 15,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 16,
bottom 19,
below 34,
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
},
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 },
{ 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 },
{ 94136, 10, -4 },
{ 90403, 10, -4 },
{ 79442, 10, -4 },
{ 96666, 10, -4 },
{ 100852, 10, -4 },
{ 88352, 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 },
{ 58564, 10, -4 },
{ 77814, 10, -4 },
{ 20432, 10, -4 },
{ 13815, 10, -4 },
{ 19568, 10, -4 },
{ 100256, 10, -4 },
{ 94422, 10, -4 },
{ 85538, 10, -4 },
{ 93876, 10, -4 },
{ 91167, 10, -4 },
{ 98514, 10, -4 },
{ 106483, 10, -4 },
{ 110141, 10, -4 }
},
y {
{ 24487, 10, -4 },
{ -4658, 10, -4 },
{ -17471, 10, -4 },
{ -25322, 10, -4 },
{ -7816, 10, -4 },
{ -32904, 10, -4 },
{ 25598, 10, -4 },
{ -1797, 10, -4 },
{ -8043, 10, -4 },
{ 1466, 10, -3 },
{ -3655, 10, -4 },
{ 1937, 10, -4 },
{ 5001, 10, -4 },
{ 11549, 10, -4 },
{ -2945, 10, -4 },
{ 3348, 10, -4 },
{ 12684, 10, -4 },
{ -16334, 10, -4 },
{ -12932, 10, -4 },
{ 156, 10, -3 },
{ 20879, 10, -4 },
{ -15636, 10, -4 },
{ 9604, 10, -4 },
{ 19329, 10, -4 },
{ -27458, 10, -4 },
{ 27124, 10, -4 },
{ -9495, 10, -4 },
{ -31998, 10, -4 },
{ -18872, 10, -4 },
{ -8988, 10, -4 },
{ 3014, 10, -4 },
{ 17749, 10, -4 },
{ 12387, 10, -4 },
{ -5467, 10, -4 },
{ -12176, 10, -4 },
{ -18861, 10, -4 },
{ -9042, 10, -4 },
{ 26641, 10, -4 },
{ -9451, 10, -4 },
{ -15204, 10, -4 },
{ -21821, 10, -4 },
{ 8611, 10, -4 },
{ 32904, 10, -4 },
{ -37522, 10, -4 },
{ -34812, 10, -4 },
{ -26473, 10, -4 },
{ -21026, 10, -4 },
{ -24685, 10, -4 },
{ -16717, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
15,
16,
16,
17,
20,
21,
23
},
aid2 {
9,
14,
2,
19,
17,
20,
21,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 744, 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 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 1
},
{
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 6
},
{
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
80000580160000B10000001E00040800000D2CE1980632CE8310060088022DD2D8008208002522
002088010E6CC80E6632C4F59B967B28E7C619D8E987FED8F38EC0000142000A00008000028400
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 "(6-acetoxy-11-acetyl-4-formyl-9-hydroxy-14-oxa-1,11-diazat
etracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-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 "2021.05.07"
},
value sval "acetic acid
(11-acetyl-6-acetyloxy-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.0
2,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl 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-6-acetyloxy-4-formyl-9-hydroxy-14-oxa-1,11-diaz
atetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8
-yl)methyl 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-6-acetyloxy-4-formyl-9-hydroxy-14-oxa-1,11-diaz
atetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl 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 "(6-acetyloxy-11-ethanoyl-4-methanoyl-9-oxidanyl-14-oxa-1,1
1-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl
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
(6-acetoxy-11-acetyl-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,
7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl 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/C19H20N2O8/c1-9(23)21-15-6-20-14-4-12(7-22)5-16(2
8-11(3)25)17(14)13(8-27-10(2)24)19(26,29-20)18(15)21/h4-5,7,13,15,18,26H,6,8H2
,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UQFWYBFSFRFIBD-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 { -5, 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 "404.12196560"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H20N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "404.4"
},
{
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)C=O)N(C2)O3)COC(=O)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 "CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)COC(=O)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 { 122, 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 "404.12196560"
}
},
count {
heavy-atom 29,
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
}
}
}