PC-Compounds ::= {
{
id {
id cid 58816470
},
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,
n,
c,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
19,
28,
21,
29,
13,
8,
13,
30,
9,
20,
23,
45,
46,
8,
9,
11,
12,
17,
13,
16,
18,
14,
31,
15,
32,
15,
33,
34,
19,
35,
36,
37,
38,
22,
39,
21,
23,
24,
22,
40,
25,
26,
41,
27,
42,
27,
43,
44,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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 {
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 31951, 10, -4 },
{ 65762, 10, -4 },
{ 71962, 10, -4 },
{ 78162, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 92573, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 }
},
y {
{ -25, 10, -1 },
{ -35, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 5, 10, -1 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -4, 10, 0 },
{ 69, 10, -2 },
{ 381, 10, -2 },
{ 219, 10, -2 },
{ 462, 10, -2 },
{ 381, 10, -2 },
{ -69, 10, -2 },
{ 1, 10, 0 },
{ 38, 10, -2 },
{ 1, 10, 0 },
{ -69, 10, -2 },
{ -231, 10, -2 },
{ 69, 10, -2 },
{ 231, 10, -2 },
{ -12, 10, -2 },
{ 69, 10, -2 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ -14631, 10, -4 },
{ -169, 10, -2 },
{ -25369, 10, -4 },
{ -45369, 10, -4 },
{ -431, 10, -2 },
{ -34631, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
10,
10,
11,
12,
14,
16,
18,
19,
20,
20,
21,
23,
24,
25,
26
},
aid2 {
8,
11,
12,
16,
18,
14,
15,
15,
19,
22,
21,
23,
24,
22,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 568, 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 2
},
{
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 '00000371E07B30000000000000000000000000000000000000003060
C0000000000000015000001E00100000000C0C81980232C682C00400A803257254008208002522
0008880136FCD80D66B2C4B59B84312A64D411CAE987BADC92CE20000100000240204000020000
048040000000000000'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-[2-[N-(2-aminophenyl)-C-methyl-carbonimidoyl]phenyl]-3,4
-dimethoxy-benzamide"
},
{
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-[2-[1-(2-aminophenyl)iminoethyl]phenyl]-3,4-dimethoxyben
zamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[N-(2-aminophenyl)-C-methylcarbo
nimidoyl]phenyl]-3,4-dimethoxybenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[N-(2-aminophenyl)-C-methylcarbonimidoyl]phenyl]-3,4-
dimethoxybenzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[N-(2-aminophenyl)-C-methyl-carbonimidoyl]phenyl]-3,4
-dimethoxy-benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[N-(2-aminophenyl)-C-methyl-carbonimidoyl]phenyl]-3,4
-dimethoxy-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H23N3O3/c1-15(25-20-11-7-5-9-18(20)24)17-8-4-6
-10-19(17)26-23(27)16-12-13-21(28-2)22(14-16)29-3/h4-14H,24H2,1-3H3,(H,26,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LZBYNWXSFOZXND-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 35, 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 "389.17394160"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H23N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "389.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=NC1=CC=CC=C1N)C2=CC=CC=C2NC(=O)C3=CC(=C(C=C3)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=NC1=CC=CC=C1N)C2=CC=CC=C2NC(=O)C3=CC(=C(C=C3)OC)OC"
},
{
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 { 859, 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 "389.17394160"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}