PC-Compounds ::= {
{
id {
id cid 16632617
},
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
},
element {
o,
o,
o,
o,
n,
n,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23
},
aid2 {
10,
14,
22,
11,
12,
8,
10,
11,
9,
11,
26,
12,
15,
28,
12,
24,
25,
10,
13,
14,
27,
16,
17,
18,
19,
29,
20,
30,
21,
31,
22,
32,
23,
33,
23,
34,
35,
36
},
order {
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 6,
lbottom 10,
right 13,
rtop 14,
rbottom 27,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 39595, 10, -4 },
{ 77511, 10, -4 },
{ 57195, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 61808, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 56808, 10, -4 },
{ 47026, 10, -4 },
{ 55116, 10, -4 },
{ 3732, 10, -3 },
{ 60875, 10, -4 },
{ 7082, 10, -3 },
{ 2866, 10, -3 },
{ 7582, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 85602, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 86647, 10, -4 },
{ 2866, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 67974, 10, -4 },
{ 57231, 10, -4 },
{ 23291, 10, -4 },
{ 73298, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 90209, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 92016, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 26204, 10, -4 },
{ 24341, 10, -4 },
{ -4282, 10, -4 },
{ -10433, 10, -4 },
{ 9567, 10, -4 },
{ 12931, 10, -4 },
{ -10433, 10, -4 },
{ 4567, 10, -4 },
{ 21592, 10, -4 },
{ 19513, 10, -4 },
{ 55, 10, -2 },
{ -5433, 10, -4 },
{ 30727, 10, -4 },
{ 31772, 10, -4 },
{ -20433, 10, -4 },
{ 40433, 10, -4 },
{ -25433, 10, -4 },
{ -25433, 10, -4 },
{ 38354, 10, -4 },
{ -35433, 10, -4 },
{ -35433, 10, -4 },
{ 28408, 10, -4 },
{ -40433, 10, -4 },
{ 10393, 10, -4 },
{ 3491, 10, -4 },
{ 12283, 10, -4 },
{ 35743, 10, -4 },
{ -7333, 10, -4 },
{ 46097, 10, -4 },
{ -22333, 10, -4 },
{ -22333, 10, -4 },
{ 42502, 10, -4 },
{ -38533, 10, -4 },
{ -38533, 10, -4 },
{ 25308, 10, -4 },
{ -46633, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
14,
15,
15,
16,
17,
18,
19,
20,
21
},
aid2 {
14,
22,
16,
17,
18,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
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 { 525, 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 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 2
},
{
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 4
},
{
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 '00000371C07B38000000000000000000000000000001624000003000
0000000000000001C000001E0010000000080CE1900631C483C004408800AD52D0008208002522
000888018E6CC88C6632C4B5BB963928ECD733C8E9C79800000000000000000000000000000000
000000000000000000'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 "2-[(4Z)-4-(2-furylmethylene)-2,5-dioxo-imidazolidin-1-yl]-
N-phenyl-acetamide"
},
{
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 "2-[(4Z)-4-(2-furanylmethylidene)-2,5-dioxo-1-imidazolidiny
l]-N-phenylacetamide"
},
{
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 "2-[(4Z)-4-(furan-2-ylmethylidene)-2,5-dioxoimidazol
idin-1-yl]-N-phenylacetamide"
},
{
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 "2-[(4Z)-4-(furan-2-ylmethylidene)-2,5-dioxoimidazolidin-1-
yl]-N-phenylacetamide"
},
{
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 "2-[(4Z)-4-(furan-2-ylmethylidene)-2,5-bis(oxidanylidene)im
idazolidin-1-yl]-N-phenyl-ethanamide"
},
{
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 "2-[(4Z)-4-(2-furfurylidene)-2,5-diketo-imidazolidin-1-yl]-
N-phenyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H13N3O4/c20-14(17-11-5-2-1-3-6-11)10-19-15(21)
13(18-16(19)22)9-12-7-4-8-23-12/h1-9H,10H2,(H,17,20)(H,18,22)/b13-9-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MEISNECEKDOTRW-LCYFTJDESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 13, 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 "311.09060590"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H13N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "311.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=CC=CO3)NC2=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)NC(=O)CN2C(=O)/C(=C/C3=CC=CO3)/NC2=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 916, 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 "311.09060590"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}