PC-Compounds ::= {
{
id {
id cid 69486725
},
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,
n,
n,
n,
n,
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,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
16,
16,
17,
17,
18,
18,
19,
19,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
20,
23,
6,
7,
9,
6,
15,
10,
15,
15,
22,
37,
8,
11,
24,
25,
10,
12,
13,
14,
16,
26,
27,
28,
19,
29,
17,
30,
18,
31,
21,
32,
20,
33,
20,
34,
21,
35,
36,
38,
39,
40,
41,
42,
43
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 3588, 10, -3 },
{ 31894, 10, -4 },
{ 318, 10, -2 },
{ 38, 10, -1 },
{ 442, 10, -2 },
{ 29132, 10, -4 },
{ 49951, 10, -4 },
{ 63981, 10, -4 },
{ 29132, 10, -4 },
{ 63981, 10, -4 },
{ 7801, 10, -3 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 6935, 10, -3 },
{ 70181, 10, -4 },
{ 63981, 10, -4 },
{ 57781, 10, -4 },
{ 75101, 10, -4 },
{ 81301, 10, -4 },
{ 87501, 10, -4 }
},
y {
{ -25, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 4653, 10, -4 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ 25347, 10, -4 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ 9792, 10, -4 },
{ -2, 10, 0 },
{ 20208, 10, -4 },
{ 35, 10, -1 },
{ -35, 10, -1 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ -2, 10, 0 },
{ -262, 10, -2 },
{ -2, 10, 0 },
{ -1546, 10, -4 },
{ -231, 10, -2 },
{ 12, 10, -2 },
{ 31546, 10, -4 },
{ -312, 10, -2 },
{ -69, 10, -2 },
{ 6671, 10, -4 },
{ 23329, 10, -4 },
{ 219, 10, -2 },
{ 35, 10, -1 },
{ 412, 10, -2 },
{ 35, 10, -1 },
{ -35, 10, -1 },
{ -412, 10, -2 },
{ -35, 10, -1 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
6,
8,
8,
9,
9,
10,
12,
13,
14,
16,
17,
18,
19
},
aid2 {
6,
15,
10,
15,
8,
10,
12,
13,
14,
16,
19,
17,
18,
21,
20,
20,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 359, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 '00000371E07BA0000000000000000000000000000000000000003C60
80000000000000B1F400001E00100000000C0CC19E0633F6F7C81400A003266264008288292122
A00998A03E6C988C2EE2C4F9DB8434286CC013C8E827B0C0000E00400000000200000080000000
040000000000000000'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 "N4-ethyl-N4-(4-methoxyphenyl)-N2-methyl-quinazoline-2,4-di
amine"
},
{
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 "N4-ethyl-N4-(4-methoxyphenyl)-N2-methylquinazoline-2,4-dia
mine"
},
{
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 "4-N-ethyl-4-N-(4-methoxyphenyl)-2-N-m
ethylquinazoline-2,4-diamine"
},
{
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 "4-N-ethyl-4-N-(4-methoxyphenyl)-2-N-methylquinazoline-2,4-
diamine"
},
{
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 "N4-ethyl-N4-(4-methoxyphenyl)-N2-methyl-quinazoline-2,4-di
amine"
},
{
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 "ethyl-(4-methoxyphenyl)-[2-(methylamino)quinazolin-4-yl]am
ine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H20N4O/c1-4-22(13-9-11-14(23-3)12-10-13)17-15-
7-5-6-8-16(15)20-18(19-2)21-17/h5-12H,4H2,1-3H3,(H,19,20,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WYUIZECBIPLIFL-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "308.16371127"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H20N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "308.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)NC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)NC"
},
{
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 { 503, 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 "308.16371127"
}
},
count {
heavy-atom 23,
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
}
}
}