PC-Compounds ::= {
{
id {
id cid 5445747
},
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,
42,
43,
44,
45,
46,
47,
48
},
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,
c,
c,
c,
c,
h,
h,
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,
7,
8,
8,
9,
10,
10,
11,
11,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28
},
aid2 {
9,
25,
19,
28,
12,
18,
7,
12,
31,
11,
18,
35,
8,
29,
30,
9,
10,
13,
14,
32,
12,
16,
15,
33,
15,
34,
37,
19,
36,
18,
20,
21,
22,
23,
38,
24,
39,
26,
40,
27,
41,
27,
42,
44,
45,
46,
28,
43,
47,
48
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 6,
lbottom 12,
right 16,
rtop 36,
rbottom 19,
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,
42,
43,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 53596, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 45506, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 38814, 10, -4 },
{ 106603, 10, -4 },
{ 43814, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 71962, 10, -4 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 83913, 10, -4 },
{ 44216, 10, -4 },
{ 111972, 10, -4 },
{ 97942, 10, -4 },
{ 32648, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 111972, 10, -4 },
{ 41292, 10, -4 }
},
y {
{ -18512, 10, -4 },
{ 36433, 10, -4 },
{ 11488, 10, -4 },
{ 21488, 10, -4 },
{ -3512, 10, -4 },
{ 6488, 10, -4 },
{ -8512, 10, -4 },
{ -18512, 10, -4 },
{ -23512, 10, -4 },
{ -23512, 10, -4 },
{ 11488, 10, -4 },
{ 6488, 10, -4 },
{ -33512, 10, -4 },
{ -33512, 10, -4 },
{ -38512, 10, -4 },
{ 21488, 10, -4 },
{ 6488, 10, -4 },
{ 11488, 10, -4 },
{ 26488, 10, -4 },
{ 11488, 10, -4 },
{ -3512, 10, -4 },
{ 2242, 10, -3 },
{ 6488, 10, -4 },
{ -8512, 10, -4 },
{ -23512, 10, -4 },
{ 29852, 10, -4 },
{ -3512, 10, -4 },
{ 38512, 10, -4 },
{ -2686, 10, -4 },
{ -9589, 10, -4 },
{ -6612, 10, -4 },
{ -20412, 10, -4 },
{ -36612, 10, -4 },
{ -36612, 10, -4 },
{ 288, 10, -4 },
{ 24588, 10, -4 },
{ -44712, 10, -4 },
{ 17688, 10, -4 },
{ -6612, 10, -4 },
{ 16356, 10, -4 },
{ 9588, 10, -4 },
{ -14712, 10, -4 },
{ 29204, 10, -4 },
{ -18143, 10, -4 },
{ -26612, 10, -4 },
{ -28882, 10, -4 },
{ -6612, 10, -4 },
{ 44176, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
8,
8,
9,
10,
13,
14,
17,
17,
19,
20,
21,
22,
23,
24,
26
},
aid2 {
19,
28,
9,
10,
13,
14,
15,
15,
20,
21,
22,
23,
24,
26,
27,
27,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 557, 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 7
},
{
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 '00000371E07B38000000000000000000000000000001200000003060
0000000000000001D000001E00100000000C0CE19806320682C004408802AD52D0008208002422
000888818E0CC80C663284B53B963928E6C61188A9C798C8208E00000000000800000000000000
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)-2-(2-furyl)-1-[(2-methoxyphenyl)methylcarbamoyl]vin
yl]benzamide"
},
{
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)-1-(2-furanyl)-3-[(2-methoxyphenyl)methylamino]-3-ox
oprop-1-en-2-yl]benzamide"
},
{
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)-1-(furan-2-yl)-3-[(2-methoxyphenyl)me
thylamino]-3-oxoprop-1-en-2-yl]benzamide"
},
{
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)-1-(furan-2-yl)-3-[(2-methoxyphenyl)methylamino]-3-o
xoprop-1-en-2-yl]benzamide"
},
{
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)-1-(furan-2-yl)-3-[(2-methoxyphenyl)methylamino]-3-o
xidanylidene-prop-1-en-2-yl]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)-2-(2-furyl)-1-(o-anisylcarbamoyl)vinyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H20N2O4/c1-27-20-12-6-5-10-17(20)15-23-22(26)1
9(14-18-11-7-13-28-18)24-21(25)16-8-3-2-4-9-16/h2-14H,15H2,1H3,(H,23,26)(H,24,
25)/b19-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UXYBWEXQLIODIX-XMHGGMMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "376.14230712"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H20N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1CNC(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1CNC(=O)/C(=C\C2=CC=CO2)/NC(=O)C3=CC=CC=C3"
},
{
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 "376.14230712"
}
},
count {
heavy-atom 28,
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
}
}
}