PC-Compounds ::= {
{
id {
id cid 52202780
},
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
},
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
12,
12,
13,
13,
13,
14,
14,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23
},
aid2 {
10,
18,
17,
23,
11,
15,
7,
11,
30,
13,
15,
34,
8,
9,
24,
10,
25,
26,
27,
28,
29,
12,
15,
16,
33,
14,
31,
32,
17,
19,
18,
35,
20,
36,
21,
37,
22,
38,
22,
39,
40,
41,
42,
43
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 8,
bottom 9,
below 24,
parity clockwise,
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,
41,
42,
43
},
conformers {
{
x {
{ 81667, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89757, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 96448, 10, -4 },
{ 3732, 10, -3 },
{ 91448, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 66592, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 },
{ 57932, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 91046, 10, -4 },
{ 6001, 10, -3 },
{ 102615, 10, -4 },
{ 9397, 10, -3 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 43933, 10, -4 },
{ -26012, 10, -4 },
{ -1012, 10, -4 },
{ 3988, 10, -4 },
{ 13988, 10, -4 },
{ -11012, 10, -4 },
{ 18988, 10, -4 },
{ 28988, 10, -4 },
{ 13988, 10, -4 },
{ 33988, 10, -4 },
{ 3988, 10, -4 },
{ 2992, 10, -3 },
{ -16012, 10, -4 },
{ -26012, 10, -4 },
{ -1012, 10, -4 },
{ 37352, 10, -4 },
{ -31012, 10, -4 },
{ 46012, 10, -4 },
{ -31012, 10, -4 },
{ -41012, 10, -4 },
{ -41012, 10, -4 },
{ -46012, 10, -4 },
{ -31012, 10, -4 },
{ 22088, 10, -4 },
{ 34814, 10, -4 },
{ 27911, 10, -4 },
{ 8618, 10, -4 },
{ 10888, 10, -4 },
{ 19357, 10, -4 },
{ 17088, 10, -4 },
{ -10186, 10, -4 },
{ -17089, 10, -4 },
{ 23856, 10, -4 },
{ -14112, 10, -4 },
{ 36704, 10, -4 },
{ 51676, 10, -4 },
{ -27912, 10, -4 },
{ -44112, 10, -4 },
{ -44112, 10, -4 },
{ -52212, 10, -4 },
{ -25643, 10, -4 },
{ -34112, 10, -4 },
{ -36382, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
10,
12,
14,
14,
16,
17,
19,
20,
21
},
aid2 {
10,
18,
5,
12,
16,
17,
19,
18,
20,
21,
22,
22
}
}
}
}
}
},
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 { 402, 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 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
0000000000000001C000001E00100000000C2CE19806320682C004408802A95290008208002420
000888818E0CC80C663A84B53B963928E6D61188A98798C8208E00000000000800000000000000
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
'-[(1R)-2-(2-furyl)-1-methyl-ethyl]-N-[(2-methoxyphenyl)methyl]oxamide"
},
{
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
'-[(2R)-1-(2-furanyl)propan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide"
},
{
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'-[(2R)-1-(furan-2-yl)propan-2-yl]-
N-[(2-methoxyphenyl)methyl]oxamide"
},
{
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
'-[(2R)-1-(furan-2-yl)propan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide"
},
{
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
'-[(2R)-1-(furan-2-yl)propan-2-yl]-N-[(2-methoxyphenyl)methyl]ethanediamide"
},
{
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'-[(1R)-2-(2-furyl)-1-methyl-ethyl]-N-o-anisyl-oxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H20N2O4/c1-12(10-14-7-5-9-23-14)19-17(21)16(20
)18-11-13-6-3-4-8-15(13)22-2/h3-9,12H,10-11H2,1-2H3,(H,18,20)(H,19,21)/t12-/m1
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JMAZEQILJFSAIW-GFCCVEGCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "316.14230712"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H20N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "316.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CC1=CC=CO1)NC(=O)C(=O)NCC2=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 "C[C@H](CC1=CC=CO1)NC(=O)C(=O)NCC2=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 "316.14230712"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}