PC-Compounds ::= {
{
id {
id cid 190373
},
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
},
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,
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
},
aid2 {
10,
14,
14,
24,
20,
28,
19,
21,
30,
24,
28,
29,
12,
13,
19,
15,
18,
28,
50,
51,
13,
14,
31,
15,
32,
16,
33,
34,
17,
20,
35,
18,
21,
22,
23,
36,
37,
25,
26,
38,
39,
40,
41,
27,
26,
42,
29,
43,
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,
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
}
},
stereo {
tetrahedral {
center 12,
above 9,
top 13,
bottom 14,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 12,
bottom 15,
below 32,
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 35,
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
},
conformers {
{
x {
{ 51991, 10, -4 },
{ 5418, 10, -3 },
{ 78919, 10, -4 },
{ 34359, 10, -4 },
{ 90994, 10, -4 },
{ 6384, 10, -3 },
{ 71056, 10, -4 },
{ 106549, 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 },
{ 94136, 10, -4 },
{ 90403, 10, -4 },
{ 49698, 10, -4 },
{ 79442, 10, -4 },
{ 96666, 10, -4 },
{ 100852, 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 },
{ 94422, 10, -4 },
{ 99812, 10, -4 },
{ 106964, 10, -4 },
{ 101893, 10, -4 },
{ 88677, 10, -4 },
{ 93552, 10, -4 }
},
y {
{ 27129, 10, -4 },
{ -2016, 10, -4 },
{ -14829, 10, -4 },
{ -22679, 10, -4 },
{ -5174, 10, -4 },
{ -18746, 10, -4 },
{ -30262, 10, -4 },
{ 28241, 10, -4 },
{ -5401, 10, -4 },
{ 17303, 10, -4 },
{ -29355, 10, -4 },
{ -1013, 10, -4 },
{ 4579, 10, -4 },
{ 7644, 10, -4 },
{ 14192, 10, -4 },
{ -303, 10, -4 },
{ 5991, 10, -4 },
{ 15326, 10, -4 },
{ -13691, 10, -4 },
{ -10289, 10, -4 },
{ 4203, 10, -4 },
{ 23521, 10, -4 },
{ -12994, 10, -4 },
{ -11675, 10, -4 },
{ 12247, 10, -4 },
{ 21971, 10, -4 },
{ -18746, 10, -4 },
{ -24815, 10, -4 },
{ 29767, 10, -4 },
{ -6852, 10, -4 },
{ -6345, 10, -4 },
{ 5656, 10, -4 },
{ 20391, 10, -4 },
{ 1503, 10, -3 },
{ -2824, 10, -4 },
{ -9533, 10, -4 },
{ -16218, 10, -4 },
{ 29284, 10, -4 },
{ -6809, 10, -4 },
{ -12561, 10, -4 },
{ -19179, 10, -4 },
{ 11253, 10, -4 },
{ -14362, 10, -4 },
{ -2313, 10, -3 },
{ -2313, 10, -3 },
{ 35547, 10, -4 },
{ -12965, 10, -4 },
{ -7893, 10, -4 },
{ -74, 10, -3 },
{ -35547, 10, -4 },
{ -25978, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
16,
17,
17,
18,
21,
22,
25
},
aid2 {
9,
15,
2,
20,
18,
21,
22,
25,
26,
26
}
}
}
}
}
},
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 { 762, 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 7
},
{
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
80000580160000B10000001E00140000000D2CE1980632CE8350040088022DD2D8008208002522
002088010E6CC91E6632C4F59B9F312867C619DCE987FED8F38EC0000142000A00008000028400
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-8-(carbamoyloxymethyl)-4-formyl-6-methoxy-14-ox
a-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-methoxy-14-oxa-1,11-diazatetracy
clo[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-methoxy-14-ox
a-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-methoxy-14-ox
a-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-meth
oxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-9-y
l] 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-8-(carbamoyloxymethyl)-4-formyl-6-methoxy-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/C19H21N3O8/c1-9(24)22-14-6-21-13-4-11(7-23)5-15(2
7-3)16(13)12(8-28-18(20)26)19(30-21,17(14)22)29-10(2)25/h4-5,7,12,14,17H,6,8H2
,1-3H3,(H2,20,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BUZDGGFWWPZBIN-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 "419.13286464"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H21N3O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "419.4"
},
{
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)C=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 "2021.10.14"
},
value sval "CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC)C=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 "2021.10.14"
},
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 "419.13286464"
}
},
count {
heavy-atom 30,
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
}
}
}