PC-Compounds ::= {
{
id {
id cid 10926902
},
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
},
element {
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,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24,
26,
26,
26,
27,
27,
27
},
aid2 {
9,
12,
12,
21,
15,
24,
15,
20,
26,
25,
27,
25,
10,
11,
15,
13,
16,
11,
12,
28,
13,
29,
14,
30,
31,
17,
18,
17,
19,
20,
32,
33,
22,
34,
23,
35,
36,
37,
23,
25,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 11,
bottom 12,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 13,
bottom 10,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 2,
bottom 10,
below 14,
parity clockwise,
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
},
conformers {
{
x {
{ 57583, 10, -4 },
{ 59772, 10, -4 },
{ 25592, 10, -4 },
{ 39951, 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 },
{ 106444, 10, -4 },
{ 118404, 10, -4 },
{ 53876, 10, -4 },
{ 34813, 10, -4 },
{ 44566, 10, -4 },
{ 38473, 10, -4 },
{ 70401, 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 },
{ 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 },
{ -21896, 10, -4 },
{ 7121, 10, -4 },
{ -2214, 10, -4 },
{ -18494, 10, -4 },
{ 15317, 10, -4 },
{ -4002, 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 },
{ -21871, 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-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
16,
16,
17,
19,
20,
22
},
aid2 {
28,
29,
2,
17,
19,
20,
22,
23,
23
}
}
}
}
}
},
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 { 67, 10, 1 }
},
{
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 8
},
{
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 5
},
{
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 '00000371E07B38000000000000000000000016000000000000003C58
80000580160000B10000001E00040000000C2CC1980632CE83100400880224D258008208002522
002088010E6CC81E6632C4F59B95312866C619D8E987FED8F38E40000142000A00008000028400
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
(9R,10S,12S)-6,9-dimethoxy-8-methylene-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 "(9R,10S,12S)-6,9-dimethoxy-8-methylene-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
(9R,10S,12S)-6,9-dimethoxy-8-methylidene-14-oxa-1,11-dia
zatetracyclo[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 "2021.05.07"
},
value sval "dimethyl
(9R,10S,12S)-6,9-dimethoxy-8-methylidene-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
(9R,10S,12S)-6,9-dimethoxy-8-methylidene-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 "2021.05.07"
},
value sval "(9R,10S,12S)-6,9-dimethoxy-8-methylene-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/C18H20N2O7/c1-9-14-11(6-10(16(21)24-3)7-13(14)23-
2)19-8-12-15(18(9,26-5)27-19)20(12)17(22)25-4/h6-7,12,15H,1,8H2,2-5H3/t12-,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 "ORPAFHZGSIDMBT-ROCQACKNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 13, 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 "376.12705098"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H20N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.4"
},
{
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(=C)C3(C4C(N4C(=O)OC)CN2O3)OC)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=C1C(=C)[C@@]3([C@@H]4[C@@H](N4C(=O)OC)CN2O3)O
C)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 { 865, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.12705098"
}
},
count {
heavy-atom 27,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}