PC-Compounds ::= {
{
id {
id cid 59242096
},
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
},
element {
o,
o,
n,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
9,
10,
10,
11,
11,
13,
13,
14,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
15,
24,
21,
25,
8,
10,
14,
8,
12,
9,
12,
12,
22,
23,
8,
9,
11,
13,
17,
18,
15,
26,
16,
27,
28,
29,
30,
16,
31,
19,
32,
20,
33,
21,
34,
21,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 5532, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 2, 10, 0 },
{ 98622, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 5222, 10, -3 },
{ 49951, 10, -4 },
{ 58421, 10, -4 },
{ 31963, 10, -4 },
{ 67272, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 95331, 10, -4 },
{ 87501, 10, -4 },
{ 81301, 10, -4 },
{ 75101, 10, -4 },
{ 86862, 10, -4 },
{ 95331, 10, -4 },
{ 93062, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 92422, 10, -4 },
{ 98622, 10, -4 },
{ 104822, 10, -4 }
},
y {
{ 4758, 10, -4 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -1, 10, 0 },
{ 4653, 10, -4 },
{ 2, 10, 0 },
{ 25347, 10, -4 },
{ -1, 10, 0 },
{ 9792, 10, -4 },
{ 20208, 10, -4 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 9725, 10, -4 },
{ -35, 10, -1 },
{ -1546, 10, -4 },
{ 31546, 10, -4 },
{ -4631, 10, -4 },
{ -131, 10, -2 },
{ -15369, 10, -4 },
{ 23329, 10, -4 },
{ -231, 10, -2 },
{ 12, 10, -2 },
{ -312, 10, -2 },
{ -69, 10, -2 },
{ 35, 10, -1 },
{ 412, 10, -2 },
{ 35, 10, -1 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 25369, 10, -4 },
{ 15106, 10, -4 },
{ 12804, 10, -4 },
{ 4344, 10, -4 },
{ -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 {
4,
4,
5,
5,
7,
7,
7,
9,
10,
10,
11,
13,
15,
17,
18,
19,
20
},
aid2 {
8,
12,
9,
12,
8,
9,
11,
13,
17,
18,
15,
16,
16,
19,
20,
21,
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 { 414, 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 6
},
{
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 0
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C60
80000000000000B1F400001E00000000000C0C819E0633F6F7081400A003266264008288292122
A00998203E6C988C2EE2C4F9DB8434286CC013C8E827B0C0100E00400100000200000080020000
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 "6-methoxy-N4-(4-methoxyphenyl)-N2,N2,N4-trimethyl-quinazol
ine-2,4-diamine"
},
{
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 "6-methoxy-N4-(4-methoxyphenyl)-N2,N2,N4-trimethylquinazoli
ne-2,4-diamine"
},
{
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 "6-methoxy-4-N-(4-methoxyphenyl)-2-N,2-N,4-N-trimethylquinazoline-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 "6-methoxy-4-N-(4-methoxyphenyl)-2-N,2-N,4-N-trimethylquina
zoline-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 "6-methoxy-N4-(4-methoxyphenyl)-N2,N2,N4-trimethyl-quinazol
ine-2,4-diamine"
},
{
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 "[2-(dimethylamino)-6-methoxy-quinazolin-4-yl]-(4-methoxyph
enyl)-methyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H22N4O2/c1-22(2)19-20-17-11-10-15(25-5)12-16(1
7)18(21-19)23(3)13-6-8-14(24-4)9-7-13/h6-12H,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UVPCEKNVEJOEBA-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 { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.17427596"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H22N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=NC2=C(C=C(C=C2)OC)C(=N1)N(C)C3=CC=C(C=C3)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=NC2=C(C=C(C=C2)OC)C(=N1)N(C)C3=CC=C(C=C3)OC"
},
{
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 { 507, 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 "338.17427596"
}
},
count {
heavy-atom 25,
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
}
}
}