PC-Compounds ::= {
{
id {
id cid 58811465
},
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,
49,
50,
51,
52
},
element {
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,
h,
h,
h,
h,
h,
h,
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,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
24,
25,
26,
26,
26
},
aid2 {
9,
10,
15,
25,
14,
6,
7,
8,
11,
14,
39,
11,
12,
27,
9,
28,
29,
10,
30,
31,
32,
33,
34,
35,
13,
36,
37,
38,
15,
40,
16,
20,
17,
19,
18,
41,
21,
24,
22,
42,
23,
43,
22,
26,
44,
25,
45,
46,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 11,
bottom 12,
below 27,
parity any,
type tetrahedral
},
planar {
left 11,
ltop 5,
lbottom 6,
right 13,
rtop 15,
rbottom 40,
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,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 64347, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 72437, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 79128, 10, -4 },
{ 2, 10, 0 },
{ 74128, 10, -4 },
{ 3732, 10, -3 },
{ 31951, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 5135, 10, -3 },
{ 54641, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 73726, 10, -4 },
{ 5135, 10, -3 },
{ 85294, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 7665, 10, -3 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 }
},
y {
{ 45, 10, -1 },
{ 55, 10, -4 },
{ 0, 10, 0 },
{ 25, 10, -1 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ -2, 10, 0 },
{ 14067, 10, -4 },
{ -35, 10, -1 },
{ -3, 10, 0 },
{ 6636, 10, -4 },
{ -35, 10, -1 },
{ -2024, 10, -4 },
{ -45, 10, -1 },
{ 181, 10, -2 },
{ 31077, 10, -4 },
{ 24174, 10, -4 },
{ 24174, 10, -4 },
{ 31077, 10, -4 },
{ 45826, 10, -4 },
{ 38923, 10, -4 },
{ 38923, 10, -4 },
{ 45826, 10, -4 },
{ 15369, 10, -4 },
{ 69, 10, -2 },
{ 4631, 10, -4 },
{ -31, 10, -2 },
{ 212, 10, -2 },
{ -169, 10, -2 },
{ -169, 10, -2 },
{ 20132, 10, -4 },
{ -331, 10, -2 },
{ 7284, 10, -4 },
{ -29631, 10, -4 },
{ -381, 10, -2 },
{ -40369, 10, -4 },
{ -7688, 10, -4 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
15,
16,
16,
17,
18,
19,
20,
21,
23
},
aid2 {
15,
25,
12,
20,
17,
19,
18,
21,
22,
23,
22,
25
}
}
}
}
}
},
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 { 502, 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 1
},
{
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 5
},
{
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 '00000371E07B30000000000000000000000000000001200000003C40
0000000000000001C000001E00100000000C2CE19806320483C004408802AD52D0008208002422
000888010E0CC80E663284B51B973928E4D41198A9C79888C08EC0000200001000008000040000
200000000000000000'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-[(1Z)-1-(2-furylmethylene)-2-morpholino-propyl]-3,4-dime
thyl-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-[(Z)-1-(2-furanyl)-3-(4-morpholinyl)but-1-en-2-yl]-3,4-d
imethylbenzamide"
},
{
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-[(Z)-1-(furan-2-yl)-3-morpholin-4-ylbut-1-
en-2-yl]-3,4-dimethylbenzamide"
},
{
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-[(Z)-1-(furan-2-yl)-3-morpholin-4-ylbut-1-en-2-yl]-3,4-d
imethylbenzamide"
},
{
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-[(Z)-1-(furan-2-yl)-3-morpholin-4-yl-but-1-en-2-yl]-3,4-
dimethyl-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-[(Z)-2-(2-furyl)-1-(1-morpholinoethyl)vinyl]-3,4-dimethy
l-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/C21H26N2O3/c1-15-6-7-18(13-16(15)2)21(24)22-20(14
-19-5-4-10-26-19)17(3)23-8-11-25-12-9-23/h4-7,10,13-14,17H,8-9,11-12H2,1-3H3,(
H,22,24)/b20-14-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TYFVSBKSLSVYJI-ZHZULCJRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "354.19434270"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H26N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "354.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(C)N3CCOCC3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(C)N3CCOCC3)C"
},
{
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 { 547, 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 "354.19434270"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}