PC-Compounds ::= {
{
id {
id cid 56695268
},
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,
41
},
element {
o,
o,
o,
o,
n,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
10,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23
},
aid2 {
10,
23,
15,
22,
9,
11,
7,
9,
24,
11,
13,
29,
11,
12,
9,
10,
14,
16,
15,
25,
19,
26,
27,
17,
28,
20,
18,
30,
18,
31,
32,
33,
34,
35,
21,
36,
22,
37,
38,
39,
40,
41
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop 5,
lbottom 11,
right 12,
rtop 25,
rbottom 15,
parity opposite,
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,
37,
38,
39,
40,
41
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 78246, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 40981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 30981, 10, -4 },
{ 54641, 10, -4 },
{ 68301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 25981, 10, -4 },
{ 64234, 10, -4 },
{ 71665, 10, -4 },
{ 80326, 10, -4 },
{ 2, 10, 0 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 25155, 10, -4 },
{ 32057, 10, -4 },
{ 6001, 10, -3 },
{ 44081, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 3135, 10, -3 },
{ 22881, 10, -4 },
{ 20611, 10, -4 },
{ 58169, 10, -4 },
{ 71017, 10, -4 },
{ 8599, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -17244, 10, -4 },
{ 22462, 10, -4 },
{ -2244, 10, -4 },
{ 7756, 10, -4 },
{ -2244, 10, -4 },
{ 21417, 10, -4 },
{ 7756, 10, -4 },
{ -17244, 10, -4 },
{ -7244, 10, -4 },
{ -22244, 10, -4 },
{ 12756, 10, -4 },
{ 12756, 10, -4 },
{ 21417, 10, -4 },
{ -22244, 10, -4 },
{ 21417, 10, -4 },
{ -32244, 10, -4 },
{ -32244, 10, -4 },
{ -37244, 10, -4 },
{ 30077, 10, -4 },
{ 30552, 10, -4 },
{ 37244, 10, -4 },
{ 32244, 10, -4 },
{ -22244, 10, -4 },
{ -5344, 10, -4 },
{ 9656, 10, -4 },
{ 19296, 10, -4 },
{ 15311, 10, -4 },
{ -19144, 10, -4 },
{ 26786, 10, -4 },
{ -35344, 10, -4 },
{ -35344, 10, -4 },
{ -43444, 10, -4 },
{ 33177, 10, -4 },
{ 35446, 10, -4 },
{ 26977, 10, -4 },
{ 31841, 10, -4 },
{ 4341, 10, -3 },
{ 34765, 10, -4 },
{ -16874, 10, -4 },
{ -25344, 10, -4 },
{ -27613, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
8,
8,
10,
14,
15,
16,
17,
20,
21
},
aid2 {
15,
22,
10,
14,
16,
17,
20,
18,
18,
21,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 45, 10, 1 }
},
{
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 6
},
{
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
0000000000000001C000001E00100000000C0CE19806320682C004408802AD52D0008208002422
000888818E0CC80C663684B53B963968E6F61188A9C798C8208E00000000000800000000000000
100000000000000000'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-[(E)-1-(ethylcarbamoyl)-2-(2-furyl)vinyl]-2-methoxy-benz
amide"
},
{
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-[(E)-3-(ethylamino)-1-(2-furanyl)-3-oxoprop-1-en-2-yl]-2
-methoxybenzamide"
},
{
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-[(E)-3-(ethylamino)-1-(furan-2-yl)-3-oxopr
op-1-en-2-yl]-2-methoxybenzamide"
},
{
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-[(E)-3-(ethylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-
2-methoxybenzamide"
},
{
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-[(E)-3-(ethylamino)-1-(furan-2-yl)-3-oxidanylidene-prop-
1-en-2-yl]-2-methoxy-benzamide"
},
{
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-[(E)-1-(ethylcarbamoyl)-2-(2-furyl)vinyl]-2-methoxy-benz
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H18N2O4/c1-3-18-17(21)14(11-12-7-6-10-23-12)19
-16(20)13-8-4-5-9-15(13)22-2/h4-11H,3H2,1-2H3,(H,18,21)(H,19,20)/b14-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DGYJMLIUODYUSO-SDNWHVSQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "314.12665706"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H18N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "314.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)C(=CC1=CC=CO1)NC(=O)C2=CC=CC=C2OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)/C(=C\C1=CC=CO1)/NC(=O)C2=CC=CC=C2OC"
},
{
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 { 806, 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 "314.12665706"
}
},
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
}
}
}