PC-Compounds ::= {
{
id {
id cid 54683810
},
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
},
element {
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
14,
14,
16,
16,
17,
17,
18,
20,
20,
20,
21,
22,
22,
23,
23,
24
},
aid2 {
15,
35,
13,
19,
21,
24,
7,
8,
13,
19,
20,
34,
11,
12,
9,
25,
26,
10,
27,
28,
11,
29,
30,
16,
15,
17,
14,
15,
19,
18,
31,
18,
32,
33,
21,
36,
37,
22,
23,
38,
24,
39,
40
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
33,
34,
35,
36,
37,
38,
39,
40
},
conformers {
{
x {
{ 35827, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 34782, 10, -4 },
{ 61808, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 70402, 10, -4 },
{ 70536, 10, -4 },
{ 62079, 10, -4 },
{ 53308, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 44328, 10, -4 },
{ 35387, 10, -4 },
{ 35307, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 35827, 10, -4 },
{ 26691, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 76518, 10, -4 },
{ 72492, 10, -4 },
{ 72783, 10, -4 },
{ 76622, 10, -4 },
{ 58258, 10, -4 },
{ 66205, 10, -4 },
{ 44351, 10, -4 },
{ 30054, 10, -4 },
{ 29925, 10, -4 },
{ 39118, 10, -4 },
{ 30457, 10, -4 },
{ 50593, 10, -4 },
{ 46608, 10, -4 },
{ 25402, 10, -4 },
{ 13834, 10, -4 },
{ 22478, 10, -4 }
},
y {
{ -3166, 10, -4 },
{ -3166, 10, -4 },
{ 11834, 10, -4 },
{ 36779, 10, -4 },
{ -18166, 10, -4 },
{ 11834, 10, -4 },
{ -23166, 10, -4 },
{ -23114, 10, -4 },
{ -3303, 10, -3 },
{ -38208, 10, -4 },
{ -33581, 10, -4 },
{ -18166, 10, -4 },
{ -8166, 10, -4 },
{ -3166, 10, -4 },
{ -8166, 10, -4 },
{ -38858, 10, -4 },
{ -23234, 10, -4 },
{ -3365, 10, -3 },
{ 6834, 10, -4 },
{ 21834, 10, -4 },
{ 26834, 10, -4 },
{ 22767, 10, -4 },
{ 30198, 10, -4 },
{ 38858, 10, -4 },
{ -24132, 10, -4 },
{ -17276, 10, -4 },
{ -38808, 10, -4 },
{ -31846, 10, -4 },
{ -43091, 10, -4 },
{ -42836, 10, -4 },
{ -45058, 10, -4 },
{ -20072, 10, -4 },
{ -3673, 10, -3 },
{ 8734, 10, -4 },
{ -6266, 10, -4 },
{ 20758, 10, -4 },
{ 2766, 10, -3 },
{ 16702, 10, -4 },
{ 2955, 10, -3 },
{ 44522, 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,
7,
7,
11,
12,
12,
13,
14,
16,
17,
21,
22,
23
},
aid2 {
21,
24,
7,
13,
11,
12,
16,
15,
17,
14,
15,
18,
18,
22,
23,
24
}
}
}
}
}
},
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 { 573, 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 2
},
{
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 '00000371E07B38000000000000000000000000000001200000003C40
80000000000000B1C000001E00100800000C0CE1980630C483C006408802AD52D0008208002520
000888818E4CC80E263ACCF5BB877928E6C611D8F98798D1E20E00000200000200000000040000
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 "N-(2-furylmethyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,1
3]trideca-3,5,7,9(13)-tetraene-3-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 "N-(2-furanylmethyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05
,13]trideca-3,5,7,9(13)-tetraene-3-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 "N-(furan-2-ylmethyl)-4-hydroxy-2-oxo-1-azatricyclo[
7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-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 "N-(furan-2-ylmethyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0
5,13]trideca-3,5,7,9(13)-tetraene-3-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-(furan-2-ylmethyl)-4-oxidanyl-2-oxidanylidene-1-azatricy
clo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-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 "N-(2-furfuryl)-4-hydroxy-2-keto-1-azatricyclo[7.3.1.05,13]
trideca-3,5,7,9(13)-tetraene-3-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/C18H16N2O4/c21-16-13-7-1-4-11-5-2-8-20(15(11)13)1
8(23)14(16)17(22)19-10-12-6-3-9-24-12/h1,3-4,6-7,9,21H,2,5,8,10H2,(H,19,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XDCAKOZUCQKAIB-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 { 25, 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 "324.11100700"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H16N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "324.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C(=O)NCC4=CC=CO4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C(=O)NCC4=CC=CO4)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 { 828, 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 "324.11100700"
}
},
count {
heavy-atom 24,
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
}
}
}