PC-Compounds ::= {
{
id {
id cid 45880546
},
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value -1
},
{
aid 6,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
20,
21,
22,
22,
22
},
aid2 {
14,
16,
10,
6,
6,
7,
10,
11,
15,
8,
9,
23,
12,
13,
24,
25,
26,
14,
27,
28,
29,
15,
30,
17,
31,
18,
19,
20,
21,
19,
32,
21,
33,
36,
22,
34,
35,
37,
38,
39,
40
},
order {
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 8,
bottom 9,
below 23,
parity any,
type tetrahedral
}
},
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 {
{ 72437, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 79128, 10, -4 },
{ 54641, 10, -4 },
{ 64347, 10, -4 },
{ 45981, 10, -4 },
{ 89073, 10, -4 },
{ 74128, 10, -4 },
{ 94951, 10, -4 },
{ 45981, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 59739, 10, -4 },
{ 87364, 10, -4 },
{ 94646, 10, -4 },
{ 45981, 10, -4 },
{ 7665, 10, -3 },
{ 99967, 10, -4 },
{ 98595, 10, -4 },
{ 89935, 10, -4 }
},
y {
{ 1992, 10, -3 },
{ 23988, 10, -4 },
{ -36012, 10, -4 },
{ -21012, 10, -4 },
{ 8988, 10, -4 },
{ -26012, 10, -4 },
{ 3988, 10, -4 },
{ -6012, 10, -4 },
{ 8988, 10, -4 },
{ 18988, 10, -4 },
{ 3988, 10, -4 },
{ -11012, 10, -4 },
{ -11012, 10, -4 },
{ 23988, 10, -4 },
{ -21012, 10, -4 },
{ 27352, 10, -4 },
{ -21012, 10, -4 },
{ 33933, 10, -4 },
{ -26012, 10, -4 },
{ 26307, 10, -4 },
{ 36012, 10, -4 },
{ 34397, 10, -4 },
{ 10188, 10, -4 },
{ 14357, 10, -4 },
{ 12088, 10, -4 },
{ 3618, 10, -4 },
{ -1382, 10, -4 },
{ 888, 10, -4 },
{ 9357, 10, -4 },
{ -7912, 10, -4 },
{ -7912, 10, -4 },
{ -24112, 10, -4 },
{ 38082, 10, -4 },
{ 20347, 10, -4 },
{ 23589, 10, -4 },
{ -32212, 10, -4 },
{ 41676, 10, -4 },
{ 30752, 10, -4 },
{ 39413, 10, -4 },
{ 38041, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
8,
8,
12,
13,
14,
15,
16,
17,
18
},
aid2 {
14,
16,
9,
12,
13,
15,
17,
18,
19,
21,
19,
21
}
}
}
}
}
},
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 { 409, 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 0
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B38000000000000000000000000000001200000003000
0000000000000001C000001E00040000000C2CC1980432C4831044408902A55253028208002422
00288801CE6CCA0E263284B5BF873928E4C61198E98798DF82EE00000040000000000000008000
000000000000000000'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 "5-ethyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]furan-2-carboxa
mide"
},
{
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 "5-ethyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-furancarboxa
mide"
},
{
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 "5-ethyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]f
uran-2-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 "5-ethyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]furan-2-carboxa
mide"
},
{
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 "5-ethyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]furan-2-carboxa
mide"
},
{
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 "5-ethyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-furamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H18N2O4/c1-4-14-8-9-15(22-14)16(19)17(3)11(2)1
2-6-5-7-13(10-12)18(20)21/h5-11H,4H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ATZVCZGKSYPKBX-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 { 33, 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 "302.12665706"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H18N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "302.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC=C(O1)C(=O)N(C)C(C)C2=CC(=CC=C2)[N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC=C(O1)C(=O)N(C)C(C)C2=CC(=CC=C2)[N+](=O)[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 { 793, 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 "302.12665706"
}
},
count {
heavy-atom 22,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}