PC-Compounds ::= {
{
id {
id cid 53949403
},
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,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
9,
10,
10,
10,
11,
11,
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
},
aid2 {
11,
16,
16,
26,
22,
31,
21,
23,
32,
26,
31,
32,
12,
14,
15,
21,
17,
20,
30,
31,
51,
52,
15,
16,
34,
17,
35,
18,
36,
37,
19,
22,
38,
20,
23,
24,
25,
39,
40,
28,
27,
41,
42,
43,
44,
29,
28,
30,
45,
46,
47,
48,
49,
50,
33,
53,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
double,
single,
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
}
},
stereo {
tetrahedral {
center 14,
above 10,
top 15,
bottom 16,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 10,
top 14,
bottom 17,
below 35,
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 38,
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 },
{ 78919, 10, -4 },
{ 34359, 10, -4 },
{ 90994, 10, -4 },
{ 6384, 10, -3 },
{ 71056, 10, -4 },
{ 107235, 10, -4 },
{ 112812, 10, -4 },
{ 35568, 10, -4 },
{ 59357, 10, -4 },
{ 106549, 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 },
{ 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 }
},
y {
{ 26884, 10, -4 },
{ -226, 10, -3 },
{ -15074, 10, -4 },
{ -22924, 10, -4 },
{ -5419, 10, -4 },
{ -18991, 10, -4 },
{ -30506, 10, -4 },
{ 601, 10, -4 },
{ 35792, 10, -4 },
{ -5646, 10, -4 },
{ 17058, 10, -4 },
{ 27996, 10, -4 },
{ -296, 10, -2 },
{ -1258, 10, -4 },
{ 4334, 10, -4 },
{ 7399, 10, -4 },
{ 13947, 10, -4 },
{ -548, 10, -4 },
{ 5746, 10, -4 },
{ 15081, 10, -4 },
{ -13936, 10, -4 },
{ -10534, 10, -4 },
{ 3958, 10, -4 },
{ 23277, 10, -4 },
{ -13239, 10, -4 },
{ -1192, 10, -3 },
{ 21726, 10, -4 },
{ 12002, 10, -4 },
{ -18991, 10, -4 },
{ 29522, 10, -4 },
{ -2506, 10, -3 },
{ -7097, 10, -4 },
{ -16474, 10, -4 },
{ -659, 10, -3 },
{ 5412, 10, -4 },
{ 20146, 10, -4 },
{ 14785, 10, -4 },
{ -3069, 10, -4 },
{ -9778, 10, -4 },
{ -16463, 10, -4 },
{ 29039, 10, -4 },
{ -7054, 10, -4 },
{ -12806, 10, -4 },
{ -19424, 10, -4 },
{ 11009, 10, -4 },
{ -14607, 10, -4 },
{ -23375, 10, -4 },
{ -23375, 10, -4 },
{ 35392, 10, -4 },
{ 32507, 10, -4 },
{ -35792, 10, -4 },
{ -26223, 10, -4 },
{ -18629, 10, -4 },
{ -22287, 10, -4 },
{ -14319, 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 {
10,
17,
2,
22,
20,
23,
24,
28,
27,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 869, 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 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 8
},
{
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 '00000371E07BBC000000000000000000000016000000000000003C58
80000580160000B10000001E00140000000D2CE1980632CE83500400890225D25A008208002122
002088000E6C891E6622C4F19B9F3A28E7C619DCE807F0D0F30EC0000142000A00008000028400
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 "[9-acetoxy-11-acetyl-8-(carbamoyloxymethyl)-4-(nitrosometh
yl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-y
l] 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-9-acetyloxy-8-(carbamoyloxymethyl)-4-(nitrosomethyl)-14-oxa-1,11-d
iazatetracyclo[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-9-acetyloxy-8-(carbamoyloxymethyl)-4-(nitrosome
thyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetr
adeca-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 "2021.05.07"
},
value sval "[11-acetyl-9-acetyloxy-8-(carbamoyloxymethyl)-4-(nitrosome
thyl)-14-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 "2021.05.07"
},
value sval "[9-acetyloxy-8-(aminocarbonyloxymethyl)-11-ethanoyl-4-(nit
rosomethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-t
rien-6-yl] 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
[9-acetoxy-11-acetyl-8-(carbamoyloxymethyl)-4-(nitrosomethyl)-14-oxa-1,11-dia
zatetracyclo[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/C20H22N4O9/c1-9(25)24-15-7-23-14-4-12(6-22-29)5-1
6(31-10(2)26)17(14)13(8-30-19(21)28)20(33-23,18(15)24)32-11(3)27/h4-5,13,15,18
H,6-8H2,1-3H3,(H2,21,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JDIKDLIEEINPHB-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 { -7, 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 "462.13867829"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22N4O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.4"
},
{
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)CN=O)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 "2021.05.07"
},
value sval "CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)CN=O)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 "2021.05.07"
},
value fval { 167, 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 "462.13867829"
}
},
count {
heavy-atom 33,
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
}
}
}