PC-Compounds ::= {
{
id {
id cid 70675660
},
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,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
element {
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
16,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
31,
32,
33,
34,
34,
34,
35,
35
},
aid2 {
14,
20,
15,
21,
23,
30,
24,
31,
36,
63,
37,
64,
36,
37,
17,
19,
40,
13,
22,
17,
22,
13,
16,
17,
18,
15,
16,
18,
38,
39,
25,
26,
23,
41,
42,
24,
43,
44,
45,
46,
47,
48,
49,
27,
50,
28,
51,
29,
32,
29,
52,
53,
54,
55,
56,
57,
58,
59,
33,
60,
35,
36,
61,
37,
62
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
triple,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 34,
ltop 36,
lbottom 61,
right 35,
rtop 62,
rbottom 37,
parity opposite,
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,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 74721, 10, -4 },
{ 3142, 10, -3 },
{ 66061, 10, -4 },
{ 4008, 10, -3 },
{ 74815, 10, -4 },
{ 74931, 10, -4 },
{ 83991, 10, -4 },
{ 65991, 10, -4 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 74931, 10, -4 },
{ 57331, 10, -4 },
{ 83417, 10, -4 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 83991, 10, -4 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 83301, 10, -4 },
{ 92134, 10, -4 },
{ 91903, 10, -4 },
{ 100736, 10, -4 },
{ 10062, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 91787, 10, -4 },
{ 91672, 10, -4 },
{ 57401, 10, -4 },
{ 4874, 10, -3 },
{ 66061, 10, -4 },
{ 4008, 10, -3 },
{ 57331, 10, -4 },
{ 57331, 10, -4 },
{ 6941, 10, -3 },
{ 35335, 10, -4 },
{ 27365, 10, -4 },
{ 46116, 10, -4 },
{ 42131, 10, -4 },
{ 89349, 10, -4 },
{ 18705, 10, -4 },
{ 26675, 10, -4 },
{ 25244, 10, -4 },
{ 2923, 10, -3 },
{ 77896, 10, -4 },
{ 92206, 10, -4 },
{ 106141, 10, -4 },
{ 105954, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 2579, 10, -3 },
{ 1732, 10, -3 },
{ 1959, 10, -3 },
{ 916, 10, -2 },
{ 57401, 10, -4 },
{ 4874, 10, -3 },
{ 8009, 10, -3 },
{ 2605, 10, -3 }
},
y {
{ 56743, 10, -4 },
{ 76743, 10, -4 },
{ 61743, 10, -4 },
{ 101743, 10, -4 },
{ 142222, 10, -4 },
{ 147222, 10, -4 },
{ 157222, 10, -4 },
{ 132222, 10, -4 },
{ 46397, 10, -4 },
{ 7709, 10, -3 },
{ 61535, 10, -4 },
{ 61743, 10, -4 },
{ 71743, 10, -4 },
{ 61743, 10, -4 },
{ 71743, 10, -4 },
{ 56743, 10, -4 },
{ 56396, 10, -4 },
{ 76743, 10, -4 },
{ 41297, 10, -4 },
{ 61743, 10, -4 },
{ 86743, 10, -4 },
{ 71951, 10, -4 },
{ 56743, 10, -4 },
{ 91743, 10, -4 },
{ 31298, 10, -4 },
{ 46197, 10, -4 },
{ 26198, 10, -4 },
{ 41097, 10, -4 },
{ 31098, 10, -4 },
{ 56743, 10, -4 },
{ 106743, 10, -4 },
{ 16199, 10, -4 },
{ 62, 10, -2 },
{ 142222, 10, -4 },
{ 147222, 10, -4 },
{ 147222, 10, -4 },
{ 142222, 10, -4 },
{ 50543, 10, -4 },
{ 82943, 10, -4 },
{ 4336, 10, -3 },
{ 66493, 10, -4 },
{ 66493, 10, -4 },
{ 85666, 10, -4 },
{ 92569, 10, -4 },
{ 75072, 10, -4 },
{ 51994, 10, -4 },
{ 51994, 10, -4 },
{ 9282, 10, -3 },
{ 85917, 10, -4 },
{ 2826, 10, -3 },
{ 52396, 10, -4 },
{ 44135, 10, -4 },
{ 27936, 10, -4 },
{ 62112, 10, -4 },
{ 53643, 10, -4 },
{ 51374, 10, -4 },
{ 112112, 10, -4 },
{ 109843, 10, -4 },
{ 101374, 10, -4 },
{ 0, 10, 0 },
{ 136022, 10, -4 },
{ 153422, 10, -4 },
{ 145322, 10, -4 },
{ 144122, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
19,
19,
25,
26,
27,
28
},
aid2 {
13,
22,
17,
22,
13,
16,
17,
18,
15,
16,
18,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 644, 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 11
},
{
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 3
},
{
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 13
},
{
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 '00000371E07B3C000000000000000000000000000000000000003C60
80000000000000B1F400001E00100800000C0CA19E0637FEF6C81600E81B26F36C088288293122
A009D8203EECD88D2EE2C4F9DB863C2AEED01BCAF9A7B0D0130E20400142000240004080028400
048000000000000000'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-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-a
mine;fumaric acid"
},
{
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 "(E)-2-butenedioic
acid;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-but-2-enedioic
acid;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-but-2-enedioic
acid;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-but-2-enedioic
acid;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-(3-ethynylphenyl
)amine;fumaric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H23N3O4.C4H4O4/c1-4-16-6-5-7-17(12-16)25-22-18
-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;5-3(6)1-2-4(7)8/h1,5-
7,12-15H,8-11H2,2-3H3,(H,23,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SUHORUCIGSROMC-WLHGVMLRSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "509.17981483"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H27N3O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "509.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC.C(=CC
(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC.C(=C/
C(=O)O)\C(=O)O"
},
{
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 { 149, 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 "509.17981483"
}
},
count {
heavy-atom 37,
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 2,
tautomers -1
}
}
}