PC-Compounds ::= {
{
id {
id cid 10069063
},
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
},
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,
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,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
19,
20,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
25,
27,
27,
27,
28,
28,
28
},
aid2 {
10,
13,
13,
22,
18,
25,
18,
20,
27,
19,
26,
28,
26,
11,
12,
18,
14,
17,
12,
13,
29,
14,
30,
15,
31,
32,
16,
19,
33,
17,
20,
21,
34,
24,
23,
35,
36,
37,
38,
24,
26,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 14,
bottom 11,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 11,
bottom 2,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 19,
bottom 16,
below 33,
parity counterclockwise,
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
},
conformers {
{
x {
{ 57583, 10, -4 },
{ 59772, 10, -4 },
{ 25592, 10, -4 },
{ 39951, 10, -4 },
{ 96586, 10, -4 },
{ 67214, 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 },
{ 82849, 10, -4 },
{ 79265, 10, -4 },
{ 35568, 10, -4 },
{ 75601, 10, -4 },
{ 93111, 10, -4 },
{ 85695, 10, -4 },
{ 66843, 10, -4 },
{ 95995, 10, -4 },
{ 99728, 10, -4 },
{ 2, 10, 0 },
{ 102258, 10, -4 },
{ 106444, 10, -4 },
{ 118404, 10, -4 },
{ 53876, 10, -4 },
{ 34813, 10, -4 },
{ 44566, 10, -4 },
{ 38473, 10, -4 },
{ 80741, 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 },
{ 105404, 10, -4 },
{ 112556, 10, -4 },
{ 107485, 10, -4 },
{ 123238, 10, -4 },
{ 122288, 10, -4 },
{ 113571, 10, -4 }
},
y {
{ 18924, 10, -4 },
{ -1022, 10, -3 },
{ -21198, 10, -4 },
{ -30884, 10, -4 },
{ -13379, 10, -4 },
{ -2394, 10, -3 },
{ 20036, 10, -4 },
{ 30884, 10, -4 },
{ -13606, 10, -4 },
{ 9098, 10, -4 },
{ -9218, 10, -4 },
{ -3626, 10, -4 },
{ -561, 10, -4 },
{ 5987, 10, -4 },
{ -8508, 10, -4 },
{ -2214, 10, -4 },
{ 7121, 10, -4 },
{ -21896, 10, -4 },
{ -18494, 10, -4 },
{ -4002, 10, -4 },
{ 15317, 10, -4 },
{ -17292, 10, -4 },
{ 13766, 10, -4 },
{ 4042, 10, -4 },
{ -29489, 10, -4 },
{ 21562, 10, -4 },
{ -15057, 10, -4 },
{ 27832, 10, -4 },
{ -16858, 10, -4 },
{ 1127, 10, -4 },
{ 12187, 10, -4 },
{ 6825, 10, -4 },
{ -11029, 10, -4 },
{ -21309, 10, -4 },
{ 21079, 10, -4 },
{ -21676, 10, -4 },
{ -21676, 10, -4 },
{ -12907, 10, -4 },
{ 3048, 10, -4 },
{ -26022, 10, -4 },
{ -34629, 10, -4 },
{ -32956, 10, -4 },
{ -21169, 10, -4 },
{ -16098, 10, -4 },
{ -8945, 10, -4 },
{ 23948, 10, -4 },
{ 32665, 10, -4 },
{ 31715, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
15,
16,
16,
17,
20,
21,
23
},
aid2 {
29,
30,
2,
19,
17,
20,
21,
24,
23,
24
}
}
}
}
}
},
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 { 674, 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 0
},
{
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
80000580160000B10000001E00040000000D2CE1980632CE8310040088022CD2D8008208002522
002088010E6CC81E6636C4F59B95312866E619D8E987FED9F39EC0000142000A00008000028400
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 "dimethyl
(8R,9S,10S,12S)-8-formyl-6,9-dimethoxy-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 "2021.05.07"
},
value sval "(8R,9S,10S,12S)-8-formyl-6,9-dimethoxy-14-oxa-1,11-diazate
tracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid
dimethyl 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 "dimethyl
(8R,9S,10S,12S)-8-formyl-6,9-dimethoxy-14-oxa-1,1
1-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-t
riene-4,11-dicarboxylate"
},
{
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 "dimethyl
(8R,9S,10S,12S)-8-formyl-6,9-dimethoxy-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 "2021.05.07"
},
value sval "dimethyl
(8R,9S,10S,12S)-8-methanoyl-6,9-dimethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.0
2,7.010,12]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 "2021.05.07"
},
value sval "(8R,9S,10S,12S)-8-formyl-6,9-dimethoxy-14-oxa-1,11-diazate
tracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid
dimethyl 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/C18H20N2O8/c1-24-13-6-9(16(22)25-2)5-11-14(13)10(
8-21)18(27-4)15-12(7-19(11)28-18)20(15)17(23)26-3/h5-6,8,10,12,15H,7H2,1-4H3/t
10-,12-,15-,18-,20?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NGLWMZHJMSQSEX-GHGGPPPMSA-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 "392.12196560"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H20N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC2=C1C(C3(C4C(N4C(=O)OC)CN2O3)OC)C=O)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC2=C1[C@@H]([C@]3([C@@H]4[C@@H](N4C(=O)OC)CN2O3)
OC)C=O)C(=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 "2021.05.07"
},
value fval { 104, 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 "392.12196560"
}
},
count {
heavy-atom 28,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}