PC-Compounds ::= {
{
id {
id cid 22972244
},
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,
n,
n,
n,
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,
4,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
23,
25,
26,
26,
26
},
aid2 {
8,
12,
12,
21,
18,
24,
19,
26,
24,
25,
10,
11,
15,
13,
17,
24,
46,
47,
11,
12,
27,
13,
28,
14,
29,
30,
16,
18,
31,
32,
33,
34,
17,
19,
20,
35,
36,
22,
23,
37,
38,
39,
40,
23,
41,
25,
42,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 11,
bottom 12,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 10,
bottom 13,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 2,
bottom 10,
below 14,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 16,
bottom 18,
below 31,
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
},
conformers {
{
x {
{ 42015, 10, -4 },
{ 44205, 10, -4 },
{ 68943, 10, -4 },
{ 81018, 10, -4 },
{ 6108, 10, -3 },
{ 96574, 10, -4 },
{ 25592, 10, -4 },
{ 49381, 10, -4 },
{ 78377, 10, -4 },
{ 34583, 10, -4 },
{ 26292, 10, -4 },
{ 46793, 10, -4 },
{ 29049, 10, -4 },
{ 5951, 10, -3 },
{ 2, 10, 0 },
{ 67281, 10, -4 },
{ 63698, 10, -4 },
{ 60033, 10, -4 },
{ 77543, 10, -4 },
{ 70127, 10, -4 },
{ 51276, 10, -4 },
{ 8416, 10, -3 },
{ 80428, 10, -4 },
{ 69467, 10, -4 },
{ 86691, 10, -4 },
{ 90877, 10, -4 },
{ 37746, 10, -4 },
{ 20187, 10, -4 },
{ 28998, 10, -4 },
{ 22906, 10, -4 },
{ 65174, 10, -4 },
{ 1486, 10, -3 },
{ 16533, 10, -4 },
{ 2514, 10, -3 },
{ 53879, 10, -4 },
{ 5822, 10, -3 },
{ 67838, 10, -4 },
{ 46892, 10, -4 },
{ 5566, 10, -3 },
{ 5566, 10, -3 },
{ 9028, 10, -3 },
{ 84446, 10, -4 },
{ 89836, 10, -4 },
{ 96989, 10, -4 },
{ 91917, 10, -4 },
{ 78701, 10, -4 },
{ 83576, 10, -4 }
},
y {
{ 27129, 10, -4 },
{ -2016, 10, -4 },
{ -14829, 10, -4 },
{ -5174, 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 },
{ -13691, 10, -4 },
{ 5991, 10, -4 },
{ 15326, 10, -4 },
{ -10289, 10, -4 },
{ 4203, 10, -4 },
{ 23521, 10, -4 },
{ -9087, 10, -4 },
{ 12247, 10, -4 },
{ 21971, 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 },
{ -10224, 10, -4 },
{ -18831, 10, -4 },
{ -17158, 10, -4 },
{ -9533, 10, -4 },
{ -16218, 10, -4 },
{ 29284, 10, -4 },
{ -13471, 10, -4 },
{ -13471, 10, -4 },
{ -4703, 10, -4 },
{ 11253, 10, -4 },
{ 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 {
10,
11,
12,
14,
16,
16,
17,
19,
20,
22
},
aid2 {
7,
13,
2,
18,
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 { 591, 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 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 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 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 '00000371E07B38000000000000000000000016000000000000003C58
80000580160000B10000001E00140000000D2CE1980632CE8350040088022C52D8008208002522
002088010E6CC91E6632C4F59B9D312867C019D8E987FED8F38EC0000142000A00008000028400
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 "(4-formyl-6,9-dimethoxy-11-methyl-14-oxa-1,11-diazatetracy
clo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl carbamate"
},
{
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 "carbamic acid
(4-formyl-6,9-dimethoxy-11-methyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,
12]tetradeca-2(7),3,5-trien-8-yl)methyl 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 "(4-formyl-6,9-dimethoxy-11-methyl-14-oxa-1,11-diazatetracy
clo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)meth
yl carbamate"
},
{
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 "(4-formyl-6,9-dimethoxy-11-methyl-14-oxa-1,11-diazatetracy
clo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl carbamate"
},
{
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 "(4-methanoyl-6,9-dimethoxy-11-methyl-14-oxa-1,11-diazatetr
acyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl carbamate"
},
{
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 "carbamic acid
(4-formyl-6,9-dimethoxy-11-methyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,
12]tetradeca-2(7),3,5-trien-8-yl)methyl 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/C17H21N3O6/c1-19-12-6-20-11-4-9(7-21)5-13(23-2)14
(11)10(8-25-16(18)22)17(24-3,26-20)15(12)19/h4-5,7,10,12,15H,6,8H2,1-3H3,(H2,1
8,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CCYFHLBJFMWGOG-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 { 2, 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 "363.14303540"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H21N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "363.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)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 { 103, 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 "363.14303540"
}
},
count {
heavy-atom 26,
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
}
}
}