PC-Compounds ::= {
{
id {
id cid 69790953
},
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
},
element {
o,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
10,
13,
13,
14,
14,
14,
15,
16,
16,
17,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
17,
26,
18,
27,
11,
12,
21,
9,
11,
10,
11,
12,
15,
12,
18,
9,
10,
13,
16,
20,
17,
28,
15,
18,
22,
23,
19,
29,
19,
30,
34,
35,
36,
31,
32,
33,
24,
37,
25,
38,
25,
39,
40,
41,
42,
43,
44,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 46381, 10, -4 },
{ 107282, 10, -4 },
{ 107282, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 98622, 10, -4 },
{ 3732, 10, -3 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 116221, 10, -4 },
{ 116221, 10, -4 },
{ 125282, 10, -4 },
{ 125282, 10, -4 },
{ 2, 10, 0 },
{ 107282, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 31963, 10, -4 },
{ 87501, 10, -4 },
{ 81301, 10, -4 },
{ 75101, 10, -4 },
{ 57781, 10, -4 },
{ 63981, 10, -4 },
{ 70181, 10, -4 },
{ 11615, 10, -3 },
{ 11615, 10, -3 },
{ 130639, 10, -4 },
{ 130639, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 104182, 10, -4 },
{ 112651, 10, -4 },
{ 110382, 10, -4 }
},
y {
{ -7742, 10, -4 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ -7847, 10, -4 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ 12847, 10, -4 },
{ -2708, 10, -4 },
{ -75, 10, -2 },
{ 7708, 10, -4 },
{ -175, 10, -2 },
{ 225, 10, -2 },
{ -7847, 10, -4 },
{ 12847, 10, -4 },
{ -2708, 10, -4 },
{ 7708, 10, -4 },
{ -2775, 10, -4 },
{ -225, 10, -2 },
{ -14046, 10, -4 },
{ 19046, 10, -4 },
{ 10829, 10, -4 },
{ 225, 10, -2 },
{ 287, 10, -2 },
{ 225, 10, -2 },
{ -175, 10, -2 },
{ -237, 10, -2 },
{ -175, 10, -2 },
{ -14046, 10, -4 },
{ 19046, 10, -4 },
{ -5829, 10, -4 },
{ 10829, 10, -4 },
{ 2606, 10, -4 },
{ 304, 10, -4 },
{ -8156, 10, -4 },
{ -27869, 10, -4 },
{ -256, 10, -2 },
{ -17131, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
13,
14,
14,
14,
15,
16,
17,
22,
23,
24
},
aid2 {
9,
11,
10,
11,
12,
15,
12,
18,
9,
10,
13,
16,
17,
15,
18,
22,
23,
19,
19,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 495, 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 7
},
{
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 0
},
{
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 4
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C78
81000000000000B1FE00001E00000000000C0C819E0633D6F7081400A003246264008288292122
A00998203E6C988C2EA2C4F9DB8434286EC01B48E827B0C0B00E00400100000200000080020000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-methoxy-N-(4-methoxyquinazolin-2-yl)-N,4-dimethyl-quinaz
olin-2-amine"
},
{
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 "6-methoxy-N-(4-methoxy-2-quinazolinyl)-N,4-dimethyl-2-quin
azolinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-methoxy-N-(4-methoxyquinazolin-2-yl)-N,4-d
imethylquinazolin-2-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-methoxy-N-(4-methoxyquinazolin-2-yl)-N,4-dimethylquinazo
lin-2-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-methoxy-N-(4-methoxyquinazolin-2-yl)-N,4-dimethyl-quinaz
olin-2-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-methoxy-4-methyl-quinazolin-2-yl)-(4-methoxyquinazolin-
2-yl)-methyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H19N5O2/c1-12-15-11-13(26-3)9-10-17(15)23-19(2
1-12)25(2)20-22-16-8-6-5-7-14(16)18(24-20)27-4/h5-11H,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HEAWXUQONNAFHJ-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 { 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 "361.15387487"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H19N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "361.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C2C=C(C=CC2=NC(=N1)N(C)C3=NC4=CC=CC=C4C(=N3)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C2C=C(C=CC2=NC(=N1)N(C)C3=NC4=CC=CC=C4C(=N3)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 { 733, 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 "361.15387487"
}
},
count {
heavy-atom 27,
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
}
}
}