PC-Compounds ::= {
{
id {
id cid 42934316
},
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,
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,
5,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
26
},
aid2 {
8,
10,
6,
15,
20,
25,
11,
25,
42,
12,
12,
13,
14,
9,
18,
19,
20,
15,
27,
28,
16,
17,
23,
16,
29,
17,
30,
31,
32,
33,
34,
21,
35,
22,
36,
24,
22,
37,
38,
39,
40,
41,
43,
44,
45,
26,
46,
47,
48
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 2,
right 12,
rtop 7,
rbottom 23,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 },
{ 66592, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 86822, 10, -4 },
{ 80622, 10, -4 },
{ 74422, 10, -4 }
},
y {
{ -3, 10, 0 },
{ -1, 10, 0 },
{ -3, 10, 0 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ -0, 10, 0 },
{ 15, 10, -1 },
{ -4, 10, 0 },
{ -45, 10, -1 },
{ -25, 10, -1 },
{ 35, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ -15, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ -45, 10, -1 },
{ -55, 10, -1 },
{ -4, 10, 0 },
{ -55, 10, -1 },
{ -6, 10, 0 },
{ -0, 10, 0 },
{ -45, 10, -1 },
{ 5, 10, 0 },
{ 6, 10, 0 },
{ -30826, 10, -4 },
{ -23923, 10, -4 },
{ 169, 10, -2 },
{ 169, 10, -2 },
{ -9174, 10, -4 },
{ -16077, 10, -4 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ -419, 10, -2 },
{ -581, 10, -2 },
{ -581, 10, -2 },
{ -662, 10, -2 },
{ -5369, 10, -4 },
{ -31, 10, -2 },
{ 5369, 10, -4 },
{ 481, 10, -2 },
{ -39631, 10, -4 },
{ -481, 10, -2 },
{ -50369, 10, -4 },
{ 6, 10, 0 },
{ 662, 10, -2 },
{ 6, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
11,
11,
13,
14,
18,
19,
21
},
aid2 {
13,
14,
9,
18,
19,
16,
17,
16,
17,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 498, 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 "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 8
},
{
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 "2021.10.14"
},
value binary '00000371E07B38000000000000000000000000000000000000003060
00000000000000014000001E00140000000C0CA1980232C682D00400A803A57250008208002522
00088801366CD80D26B6C4B59B863968E4F411CAE98798C8A08E08000000000800001000000000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[4-[(E)-N-[2-(2-acetylphenoxy)ethoxy]-C-methyl-carbonimi
doyl]phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[4-[(1E)-1-[2-(2-acetylphenoxy)ethoxyimino]ethyl]phenyl]
acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[4-[(E)-N-[2-(2-acetylphenoxy)ethox
y]-C-methylcarbonimidoyl]phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[4-[(E)-N-[2-(2-acetylphenoxy)ethoxy]-C-methylcarbonimid
oyl]phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[4-[(E)-N-[2-(2-ethanoylphenoxy)ethoxy]-C-methyl-carboni
midoyl]phenyl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[4-[(E)-N-[2-(2-acetylphenoxy)ethoxy]-C-methyl-carbonimi
doyl]phenyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H22N2O4/c1-14(17-8-10-18(11-9-17)21-16(3)24)22
-26-13-12-25-20-7-5-4-6-19(20)15(2)23/h4-11H,12-13H2,1-3H3,(H,21,24)/b22-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "POSUZRODSIDFLM-HYARGMPZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "354.15795719"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H22N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "354.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=NOCCOC1=CC=CC=C1C(=O)C)C2=CC=C(C=C2)NC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C/C(=N\OCCOC1=CC=CC=C1C(=O)C)/C2=CC=C(C=C2)NC(=O)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 77, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "354.15795719"
}
},
count {
heavy-atom 26,
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
}
}
}