PC-Compounds ::= {
{
id {
id cid 54682384
},
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
},
element {
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
12,
13,
13,
15,
15,
16,
16,
17,
19,
19,
19,
20,
20
},
aid2 {
14,
29,
12,
18,
20,
34,
7,
8,
12,
18,
19,
28,
10,
11,
9,
21,
22,
10,
23,
24,
15,
14,
16,
13,
14,
18,
17,
25,
17,
26,
27,
20,
30,
31,
32,
33
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
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
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 98622, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 43009, 10, -4 },
{ 33073, 10, -4 },
{ 29061, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 2, 10, 0 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 49025, 10, -4 },
{ 42315, 10, -4 },
{ 3401, 10, -3 },
{ 27121, 10, -4 },
{ 14643, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 72641, 10, -4 },
{ 41291, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 93947, 10, -4 },
{ 85976, 10, -4 },
{ 103991, 10, -4 }
},
y {
{ -18169, 10, -4 },
{ 11831, 10, -4 },
{ -18169, 10, -4 },
{ -8169, 10, -4 },
{ 11831, 10, -4 },
{ -3169, 10, -4 },
{ 6831, 10, -4 },
{ 21074, 10, -4 },
{ 21269, 10, -4 },
{ 12177, 10, -4 },
{ -3169, 10, -4 },
{ 6831, 10, -4 },
{ -3169, 10, -4 },
{ -8169, 10, -4 },
{ 7039, 10, -4 },
{ -8516, 10, -4 },
{ -3378, 10, -4 },
{ -8169, 10, -4 },
{ -8169, 10, -4 },
{ -3169, 10, -4 },
{ 22573, 10, -4 },
{ 27235, 10, -4 },
{ 27398, 10, -4 },
{ 23004, 10, -4 },
{ 10159, 10, -4 },
{ -14716, 10, -4 },
{ -6498, 10, -4 },
{ 3031, 10, -4 },
{ -21269, 10, -4 },
{ -12919, 10, -4 },
{ -12919, 10, -4 },
{ 158, 10, -3 },
{ 158, 10, -3 },
{ -5069, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
10,
11,
11,
12,
13,
15,
16
},
aid2 {
7,
12,
10,
11,
15,
14,
16,
13,
14,
17,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 474, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
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 3
},
{
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 '00000371C07338000000000000000000000000000001600000003040
00000000000058810000001E00100800000C0CE1980630C083C002008802255250008200002120
00088881084CC80A362AC8D19184700866D601D8D90790C0E00E00000200000200000000040000
040000000000000000'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 "9-hydroxy-N-(2-hydroxyethyl)-11-oxo-1-azatricyclo[6.3.1.04
,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide"
},
{
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 "9-hydroxy-N-(2-hydroxyethyl)-11-oxo-1-azatricyclo[6.3.1.04
,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide"
},
{
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 "9-hydroxy-N-(2-hydroxyethyl)-11-oxo-1-azatricyclo[6
.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide"
},
{
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 "9-hydroxy-N-(2-hydroxyethyl)-11-oxo-1-azatricyclo[6.3.1.04
,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide"
},
{
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 "N-(2-hydroxyethyl)-9-oxidanyl-11-oxidanylidene-1-azatricyc
lo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide"
},
{
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 "9-hydroxy-N-(2-hydroxyethyl)-11-keto-1-azatricyclo[6.3.1.0
4,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H14N2O4/c17-7-5-15-13(19)10-12(18)9-3-1-2-8-4-
6-16(11(8)9)14(10)20/h1-3,17-18H,4-7H2,(H,15,19)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WJTNJBSPHGLNKD-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 { 8, 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 "274.09535693"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H14N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "274.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN2C3=C1C=CC=C3C(=C(C2=O)C(=O)NCCO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN2C3=C1C=CC=C3C(=C(C2=O)C(=O)NCCO)O"
},
{
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 { 899, 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 "274.09535693"
}
},
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
}
}
}