PC-Compounds ::= {
{
id {
id cid 5154
},
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
},
element {
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
},
charge {
{
aid 5,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
19,
20,
22,
22,
22,
23,
24,
24,
25,
25
},
aid2 {
13,
24,
18,
24,
20,
25,
21,
25,
6,
12,
22,
7,
9,
8,
14,
10,
17,
11,
16,
12,
13,
15,
19,
26,
18,
15,
27,
28,
20,
29,
23,
30,
23,
21,
31,
21,
32,
33,
34,
35,
36,
37,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 45732, 10, -4 },
{ 31278, 10, -4 },
{ 5574, 10, -3 },
{ 40684, 10, -4 },
{ 46501, 10, -4 },
{ 37841, 10, -4 },
{ 2918, 10, -3 },
{ 2918, 10, -3 },
{ 38001, 10, -4 },
{ 37841, 10, -4 },
{ 29021, 10, -4 },
{ 46501, 10, -4 },
{ 38001, 10, -4 },
{ 2008, 10, -3 },
{ 2, 10, 0 },
{ 4752, 10, -3 },
{ 2008, 10, -3 },
{ 29021, 10, -4 },
{ 28937, 10, -4 },
{ 47688, 10, -4 },
{ 38334, 10, -4 },
{ 55161, 10, -4 },
{ 2, 10, 0 },
{ 41585, 10, -4 },
{ 5142, 10, -3 },
{ 5187, 10, -3 },
{ 14747, 10, -4 },
{ 14619, 10, -4 },
{ 52829, 10, -4 },
{ 14747, 10, -4 },
{ 23556, 10, -4 },
{ 52061, 10, -4 },
{ 6053, 10, -3 },
{ 58261, 10, -4 },
{ 14619, 10, -4 },
{ 47495, 10, -4 },
{ 40344, 10, -4 },
{ 5018, 10, -3 },
{ 57331, 10, -4 }
},
y {
{ 35673, 10, -4 },
{ 44167, 10, -4 },
{ -35278, 10, -4 },
{ -44125, 10, -4 },
{ 3368, 10, -4 },
{ -1632, 10, -4 },
{ 3368, 10, -4 },
{ 13368, 10, -4 },
{ -12047, 10, -4 },
{ 18368, 10, -4 },
{ -17324, 10, -4 },
{ 13368, 10, -4 },
{ 28783, 10, -4 },
{ -17, 10, -2 },
{ -12116, 10, -4 },
{ -17253, 10, -4 },
{ 18437, 10, -4 },
{ 34061, 10, -4 },
{ -28174, 10, -4 },
{ -28102, 10, -4 },
{ -33599, 10, -4 },
{ -1632, 10, -4 },
{ 28853, 10, -4 },
{ 45161, 10, -4 },
{ -45161, 10, -4 },
{ 16468, 10, -4 },
{ 1462, 10, -4 },
{ -15195, 10, -4 },
{ -1405, 10, -3 },
{ 15275, 10, -4 },
{ -31253, 10, -4 },
{ -7001, 10, -4 },
{ -4732, 10, -4 },
{ 3738, 10, -4 },
{ 31932, 10, -4 },
{ 47033, 10, -4 },
{ 51235, 10, -4 },
{ -51235, 10, -4 },
{ -47033, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
13,
14,
16,
17,
18,
19,
20
},
aid2 {
6,
12,
7,
9,
8,
14,
10,
17,
11,
16,
12,
13,
15,
19,
18,
15,
20,
23,
23,
21,
21
}
}
}
}
}
},
charge 1,
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 { 53, 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 "2021.10.14"
},
value ival 4
},
{
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 0
},
{
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 '00000371C07A38000000000000000000000000000001224000003C60
C1000000000048F1FC00001E00000000000C0CC19E073ECEF30C1400A003346744008288203120
2008D8202ECC981D26E2C4B19BA4302A66C019CEE807B0D0F30EE0000340001A4000C000068000
348000000000000000'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 "24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02
,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene"
},
{
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 "24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02
,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene"
},
{
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 "24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.0<
SUP>2,10.04,8.014,22.017,21]tetracosa-1
(24),2,4(8),9,11,13,15,17(21),22-nonaene"
},
{
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 "24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02
,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene"
},
{
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 "24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02
,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene"
},
{
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 "24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02
,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)
13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "INVGWHRKADIJHF-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 44, 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 "332.09228293"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H14NO4+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "332.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6"
},
{
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 { 408, 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 "332.09228293"
}
},
count {
heavy-atom 25,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}