PC-Compounds ::= {
{
id {
id cid 46933106
},
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
},
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,
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,
3,
3,
4,
5,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
15,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
16,
24,
10,
6,
25,
22,
11,
22,
30,
15,
8,
9,
10,
13,
15,
11,
26,
12,
14,
16,
17,
14,
27,
28,
18,
19,
20,
29,
31,
32,
33,
21,
34,
21,
35,
36,
23,
37,
38,
39,
40,
41,
42,
43,
44,
45
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
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 3,
right 15,
rtop 8,
rbottom 18,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 66592, 10, -4 },
{ 85991, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 6, 10, -2 },
{ -156, 10, -2 },
{ -237, 10, -2 },
{ 306, 10, -2 },
{ -144, 10, -2 },
{ 125, 10, -2 },
{ 187, 10, -2 },
{ 125, 10, -2 },
{ 144, 10, -2 },
{ 387, 10, -2 },
{ 306, 10, -2 },
{ -37869, 10, -4 },
{ -356, 10, -2 },
{ -27131, 10, -4 },
{ -7869, 10, -4 },
{ -56, 10, -2 },
{ 2869, 10, -4 },
{ 2869, 10, -4 },
{ -56, 10, -2 },
{ -7869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
11,
12,
12,
13,
16,
17,
19,
20
},
aid2 {
8,
9,
13,
11,
14,
16,
17,
14,
19,
20,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 506, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B38000000000000000000000000000000000000003060
00000000000000014000001E00140000000C0C81980232C682D00400A803A57250008208002522
00088801366CD80C26B6C4B59B84316864F411C8E9879CC8F08E88000040001800001000008000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(2-methoxybenzoyl)-4-[(E)-N-methoxy-C-methyl-carbonim
idoyl]phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-[(1E)-1-methoxyiminoethyl]-3-[(2-methoxyphenyl)-oxome
thyl]phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(2-methoxybenzoyl)-4-[(E)-N-meth
oxy-C-methylcarbonimidoyl]phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(2-methoxybenzoyl)-4-[(E)-N-methoxy-C-methylcarbonimi
doyl]phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-[(E)-N-methoxy-C-methyl-carbonimidoyl]-3-(2-methoxyph
enyl)carbonyl-phenyl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-[(E)-N-methoxy-C-methyl-carbonimidoyl]-3-o-anisoyl-ph
enyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H20N2O4/c1-12(21-25-4)15-10-9-14(20-13(2)22)11
-17(15)19(23)16-7-5-6-8-18(16)24-3/h5-11H,1-4H3,(H,20,22)/b21-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AHXADMRWLJYBJZ-CIAFOILYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 27, 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 "340.14230712"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H20N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "340.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=NOC)C1=C(C=C(C=C1)NC(=O)C)C(=O)C2=CC=CC=C2OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C/C(=N\OC)/C1=C(C=C(C=C1)NC(=O)C)C(=O)C2=CC=CC=C2OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 77, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "340.14230712"
}
},
count {
heavy-atom 25,
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
}
}
}