PC-Compounds ::= {
{
id {
id cid 10926251
},
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
},
element {
o,
o,
o,
o,
o,
n,
c,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
16,
16,
17,
17,
18,
19,
19,
20,
22,
23,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
15,
20,
24,
18,
25,
21,
24,
22,
26,
7,
10,
15,
8,
9,
27,
11,
28,
29,
13,
16,
12,
30,
31,
14,
17,
14,
32,
33,
15,
18,
19,
23,
34,
20,
35,
22,
21,
36,
21,
23,
37,
38,
39,
40,
41,
42,
43,
44,
45
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 8,
bottom 9,
below 27,
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
},
conformers {
{
x {
{ 22372, 10, -4 },
{ 83267, 10, -4 },
{ 2349, 10, -3 },
{ 72814, 10, -4 },
{ 3656, 10, -3 },
{ 39135, 10, -4 },
{ 48144, 10, -4 },
{ 57154, 10, -4 },
{ 46784, 10, -4 },
{ 3691, 10, -3 },
{ 59379, 10, -4 },
{ 43144, 10, -4 },
{ 37002, 10, -4 },
{ 53144, 10, -4 },
{ 32284, 10, -4 },
{ 53594, 10, -4 },
{ 69702, 10, -4 },
{ 33351, 10, -4 },
{ 568, 10, -2 },
{ 73582, 10, -4 },
{ 67088, 10, -4 },
{ 39978, 10, -4 },
{ 50168, 10, -4 },
{ 82794, 10, -4 },
{ 2, 10, 0 },
{ 4299, 10, -3 },
{ 53156, 10, -4 },
{ 58534, 10, -4 },
{ 63354, 10, -4 },
{ 33044, 10, -4 },
{ 31324, 10, -4 },
{ 44524, 10, -4 },
{ 37558, 10, -4 },
{ 59682, 10, -4 },
{ 73511, 10, -4 },
{ 52879, 10, -4 },
{ 54191, 10, -4 },
{ 88983, 10, -4 },
{ 83811, 10, -4 },
{ 1419, 10, -3 },
{ 17836, 10, -4 },
{ 2581, 10, -3 },
{ 38242, 10, -4 },
{ 46977, 10, -4 },
{ 47739, 10, -4 }
},
y {
{ 66, 10, -3 },
{ 3101, 10, -3 },
{ -20768, 10, -4 },
{ 44117, 10, -4 },
{ -36459, 10, -4 },
{ 6537, 10, -4 },
{ 2198, 10, -4 },
{ 6537, 10, -4 },
{ -7649, 10, -4 },
{ 16287, 10, -4 },
{ 16287, 10, -4 },
{ 24105, 10, -4 },
{ -9415, 10, -4 },
{ 24105, 10, -4 },
{ -666, 10, -4 },
{ -15449, 10, -4 },
{ 1768, 10, -3 },
{ -19105, 10, -4 },
{ 33859, 10, -4 },
{ 27347, 10, -4 },
{ 3549, 10, -3 },
{ -27061, 10, -4 },
{ -25221, 10, -4 },
{ 41354, 10, -4 },
{ -30139, 10, -4 },
{ -44117, 10, -4 },
{ -1452, 10, -4 },
{ 493, 10, -4 },
{ 6537, 10, -4 },
{ 21134, 10, -4 },
{ 13596, 10, -4 },
{ 30149, 10, -4 },
{ 26795, 10, -4 },
{ -14277, 10, -4 },
{ 12788, 10, -4 },
{ 38661, 10, -4 },
{ -29938, 10, -4 },
{ 40985, 10, -4 },
{ 4747, 10, -3 },
{ -27975, 10, -4 },
{ -35949, 10, -4 },
{ -32303, 10, -4 },
{ -48104, 10, -4 },
{ -48866, 10, -4 },
{ -40131, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
9,
9,
11,
11,
13,
14,
16,
17,
18,
19,
20,
22
},
aid2 {
8,
13,
16,
14,
17,
18,
19,
23,
20,
22,
21,
21,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 556, 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 5
},
{
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 2
},
{
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 '00000371E07A38000000000000000000000000000001624000003060
00000580000058B14000001E00000000000C2CC19807320E830004008802215210008208002420
000888010E8CC81D263684B51BA4316A66E6118EA907BED8F38EA0000100001840004000020000
308000000000000000'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 "7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04
,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-10-one"
},
{
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 "7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04
,9.016,20]heneicosa-1(21),4(9),5,7,14,16(20)-hexaen-10-one"
},
{
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 "7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,
11.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-h
exaen-10-one"
},
{
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 "7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04
,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-10-one"
},
{
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 "7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04
,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-10-one"
},
{
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 "7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04
,9.016,20]heneicosa-1(21),4(9),5,7,14,16(20)-hexaen-10-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H19NO5/c1-23-15-4-3-13-14-7-12-9-17-16(25-10-2
6-17)8-11(12)5-6-21(14)20(22)18(13)19(15)24-2/h3-4,8-9,14H,5-7,10H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GIVXYHGHGFITPJ-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 { 27, 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 "353.12632271"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H19NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "353.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C2=C(C=C1)C3CC4=CC5=C(C=C4CCN3C2=O)OCO5)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=C(C2=C(C=C1)C3CC4=CC5=C(C=C4CCN3C2=O)OCO5)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 { 572, 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 "353.12632271"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}