PC-Compounds ::= {
{
id {
id cid 159646
},
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
},
element {
o,
o,
o,
n,
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
},
charge {
{
aid 4,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
18,
20,
20
},
aid2 {
18,
20,
19,
20,
17,
32,
5,
6,
12,
8,
9,
7,
21,
22,
8,
23,
24,
13,
10,
14,
11,
15,
12,
16,
25,
17,
26,
17,
27,
18,
28,
19,
29,
19,
30,
31
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 34519, 10, -4 },
{ 2, 10, 0 },
{ 80819, 10, -4 },
{ 45518, 10, -4 },
{ 54178, 10, -4 },
{ 49169, 10, -4 },
{ 59105, 10, -4 },
{ 63117, 10, -4 },
{ 54178, 10, -4 },
{ 45518, 10, -4 },
{ 36857, 10, -4 },
{ 36857, 10, -4 },
{ 72178, 10, -4 },
{ 63117, 10, -4 },
{ 45678, 10, -4 },
{ 27757, 10, -4 },
{ 72178, 10, -4 },
{ 36698, 10, -4 },
{ 27677, 10, -4 },
{ 2422, 10, -3 },
{ 49863, 10, -4 },
{ 43153, 10, -4 },
{ 65057, 10, -4 },
{ 58168, 10, -4 },
{ 31488, 10, -4 },
{ 77535, 10, -4 },
{ 63046, 10, -4 },
{ 51083, 10, -4 },
{ 22424, 10, -4 },
{ 18324, 10, -4 },
{ 25507, 10, -4 },
{ 862, 10, -2 }
},
y {
{ -2709, 10, -3 },
{ -18708, 10, -4 },
{ -1517, 10, -4 },
{ 18725, 10, -4 },
{ 13725, 10, -4 },
{ 27968, 10, -4 },
{ 28164, 10, -4 },
{ 19072, 10, -4 },
{ 3725, 10, -4 },
{ -1275, 10, -4 },
{ 3725, 10, -4 },
{ 13725, 10, -4 },
{ 13933, 10, -4 },
{ -1622, 10, -4 },
{ -1169, 10, -3 },
{ -1344, 10, -4 },
{ 3517, 10, -4 },
{ -16968, 10, -4 },
{ -1176, 10, -3 },
{ -28164, 10, -4 },
{ 34129, 10, -4 },
{ 29467, 10, -4 },
{ 29899, 10, -4 },
{ 34293, 10, -4 },
{ 16825, 10, -4 },
{ 17054, 10, -4 },
{ -7821, 10, -4 },
{ -14728, 10, -4 },
{ 1818, 10, -4 },
{ -30081, 10, -4 },
{ -34229, 10, -4 },
{ 1563, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
8,
9,
9,
10,
10,
11,
11,
13,
14,
15,
16,
18
},
aid2 {
5,
12,
8,
9,
13,
10,
14,
11,
15,
12,
16,
17,
17,
18,
19,
19
}
}
}
}
}
},
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 { 403, 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 "2021.10.14"
},
value ival 3
},
{
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 1
},
{
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 '00000371C07A30000000000000000000000000000001624000003C60
80000000000058B1FC00001E00000800000C0CC19E073CCEF30C1600A003346744008288203120
2000D8202ECC981D26E2C6B19BA4702A64C011CEF807B0D0F30EA0400300001240004080060000
248000000000000000'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 "5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]non
adeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol"
},
{
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 "5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]non
adeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol"
},
{
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 "5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-
ol"
},
{
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 "5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]non
adeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol"
},
{
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 "5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]non
adeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol"
},
{
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 "5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]non
adeca-1(18),2,4(8),9,11,15(19),16-heptaen-17-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-
14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DFQOXFIPAAMFAU-UHFFFAOYSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "266.08171824"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H12NO3+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "266.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4"
},
{
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 { 426, 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 "266.08171824"
}
},
count {
heavy-atom 20,
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
}
}
}