PC-Compounds ::= {
{
id {
id cid 10386607
},
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,
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,
6,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
17,
17,
18,
19,
20,
20,
21,
22,
22,
22,
23,
23,
24,
25,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
10,
13,
13,
22,
16,
25,
16,
19,
27,
21,
28,
26,
29,
26,
11,
12,
16,
14,
17,
12,
13,
30,
14,
31,
15,
32,
33,
18,
19,
18,
20,
21,
34,
23,
35,
24,
36,
37,
38,
24,
26,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
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 clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 14,
bottom 11,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 2,
bottom 11,
below 15,
parity any,
type tetrahedral
},
planar {
left 15,
ltop 13,
lbottom 18,
right 19,
rtop 5,
rbottom 34,
parity same,
type planar
}
},
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 {
{ 57583, 10, -4 },
{ 59772, 10, -4 },
{ 25592, 10, -4 },
{ 39951, 10, -4 },
{ 67214, 10, -4 },
{ 96586, 10, -4 },
{ 112141, 10, -4 },
{ 98639, 10, -4 },
{ 4116, 10, -3 },
{ 64949, 10, -4 },
{ 5015, 10, -3 },
{ 4186, 10, -3 },
{ 6236, 10, -3 },
{ 44616, 10, -4 },
{ 75077, 10, -4 },
{ 35568, 10, -4 },
{ 79265, 10, -4 },
{ 82849, 10, -4 },
{ 75601, 10, -4 },
{ 85695, 10, -4 },
{ 93111, 10, -4 },
{ 66843, 10, -4 },
{ 95995, 10, -4 },
{ 99728, 10, -4 },
{ 2, 10, 0 },
{ 102258, 10, -4 },
{ 67737, 10, -4 },
{ 106444, 10, -4 },
{ 118404, 10, -4 },
{ 53876, 10, -4 },
{ 34813, 10, -4 },
{ 44566, 10, -4 },
{ 38473, 10, -4 },
{ 81125, 10, -4 },
{ 83406, 10, -4 },
{ 62459, 10, -4 },
{ 71228, 10, -4 },
{ 71228, 10, -4 },
{ 105848, 10, -4 },
{ 1486, 10, -3 },
{ 16533, 10, -4 },
{ 2514, 10, -3 },
{ 61546, 10, -4 },
{ 68062, 10, -4 },
{ 73929, 10, -4 },
{ 105404, 10, -4 },
{ 112556, 10, -4 },
{ 107485, 10, -4 },
{ 123238, 10, -4 },
{ 122288, 10, -4 },
{ 113571, 10, -4 }
},
y {
{ 20446, 10, -4 },
{ -8699, 10, -4 },
{ -19677, 10, -4 },
{ -29363, 10, -4 },
{ -22419, 10, -4 },
{ -11858, 10, -4 },
{ 21557, 10, -4 },
{ 32405, 10, -4 },
{ -12084, 10, -4 },
{ 10619, 10, -4 },
{ -7697, 10, -4 },
{ -2105, 10, -4 },
{ 96, 10, -3 },
{ 7508, 10, -4 },
{ -6986, 10, -4 },
{ -20375, 10, -4 },
{ 8643, 10, -4 },
{ -693, 10, -4 },
{ -16973, 10, -4 },
{ 16838, 10, -4 },
{ -2481, 10, -4 },
{ -1577, 10, -3 },
{ 15288, 10, -4 },
{ 5563, 10, -4 },
{ -27968, 10, -4 },
{ 23083, 10, -4 },
{ -32405, 10, -4 },
{ -13536, 10, -4 },
{ 29353, 10, -4 },
{ -15336, 10, -4 },
{ 2649, 10, -4 },
{ 13708, 10, -4 },
{ 8346, 10, -4 },
{ -19787, 10, -4 },
{ 226, 10, -2 },
{ -20154, 10, -4 },
{ -20154, 10, -4 },
{ -11386, 10, -4 },
{ 457, 10, -3 },
{ -24501, 10, -4 },
{ -33108, 10, -4 },
{ -31435, 10, -4 },
{ -3273, 10, -3 },
{ -38597, 10, -4 },
{ -32081, 10, -4 },
{ -19648, 10, -4 },
{ -14577, 10, -4 },
{ -7424, 10, -4 },
{ 2547, 10, -3 },
{ 34186, 10, -4 },
{ 33236, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
17,
17,
18,
20,
21,
23
},
aid2 {
30,
31,
2,
18,
20,
21,
23,
24,
24
}
}
}
}
}
},
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 { 714, 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 0
},
{
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 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 "2021.10.14"
},
value binary '00000371E07B3C000000000000000000000016000000000000003C58
80000580160000B10000001E00040000000C2CE1980632CE83100400880224D258008208002522
002088010E6CC81E6632C4F59B95312866C619D8E987FED8F38E40000142000A00008000028400
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 "dimethyl
(8Z,10S,12S)-6,9-dimethoxy-8-(methoxymethylene)-14-oxa-1,11-diazatetracyclo[7
.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate"
},
{
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 "(8Z,10S,12S)-6,9-dimethoxy-8-(methoxymethylidene)-14-oxa-1
,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxy
lic acid dimethyl 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 "dimethyl
(8Z,10S,12S)-6,9-dimethoxy-8-(methoxymethylidene)-14-oxa
-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3
,5-triene-4,11-dicarboxylate"
},
{
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 "dimethyl
(8Z,10S,12S)-6,9-dimethoxy-8-(methoxymethylidene)-14-oxa-1,11-diazatetracyclo
[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate"
},
{
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 "dimethyl
(8Z,10S,12S)-6,9-dimethoxy-8-(methoxymethylidene)-14-oxa-1,11-diazatetracyclo
[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate"
},
{
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 "(8Z,10S,12S)-6,9-dimethoxy-8-(methoxymethylene)-14-oxa-1,1
1-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxyli
c acid dimethyl 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/C19H22N2O8/c1-24-9-11-15-12(6-10(17(22)26-3)7-14(
15)25-2)20-8-13-16(19(11,28-5)29-20)21(13)18(23)27-4/h6-7,9,13,16H,8H2,1-5H3/b
11-9-/t13-,16-,19?,21?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WTXTXCRTEVQTHU-BLDCQKHKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 9, 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 "406.13761566"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H22N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "406.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC=C1C2=C(C=C(C=C2OC)C(=O)OC)N3CC4C(C1(O3)OC)N4C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CO/C=C\1/C2=C(C=C(C=C2OC)C(=O)OC)N3C[C@H]4[C@@H](C1(O3)OC)
N4C(=O)OC"
},
{
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 { 958, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "406.13761566"
}
},
count {
heavy-atom 29,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}