PC-Compounds ::= {
{
id {
id cid 59213046
},
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
},
element {
o,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
8,
8,
8,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25
},
aid2 {
12,
13,
7,
19,
20,
11,
23,
24,
7,
9,
9,
10,
7,
10,
14,
9,
13,
15,
16,
12,
26,
27,
28,
29,
17,
18,
30,
22,
31,
21,
32,
25,
33,
21,
34,
35,
36,
37,
38,
39,
40,
41,
25,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
47,
48,
49
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 75196, 10, -4 },
{ 79181, 10, -4 },
{ 87407, 10, -4 },
{ 83422, 10, -4 },
{ 29132, 10, -4 },
{ 58612, 10, -4 },
{ 29132, 10, -4 },
{ 86671, 10, -4 },
{ 14643, 10, -4 },
{ 52221, 10, -4 },
{ 6069, 10, -3 },
{ 58421, 10, -4 },
{ 349, 10, -2 },
{ 32631, 10, -4 },
{ 411, 10, -2 },
{ 14643, 10, -4 },
{ 72641, 10, -4 },
{ 83762, 10, -4 },
{ 89962, 10, -4 },
{ 96162, 10, -4 },
{ 101722, 10, -4 },
{ 103991, 10, -4 },
{ 95522, 10, -4 },
{ 86671, 10, -4 }
},
y {
{ -0, 10, 0 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -0, 10, 0 },
{ 15, 10, -1 },
{ -0, 10, 0 },
{ -5, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -5347, 10, -4 },
{ 25, 10, -1 },
{ 15347, 10, -4 },
{ 15, 10, -1 },
{ -208, 10, -4 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ 10208, 10, -4 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ -15, 10, -1 },
{ 25, 10, -1 },
{ -13923, 10, -4 },
{ -20826, 10, -4 },
{ -6077, 10, -4 },
{ 826, 10, -4 },
{ -11546, 10, -4 },
{ 281, 10, -2 },
{ 21546, 10, -4 },
{ 119, 10, -2 },
{ -3329, 10, -4 },
{ -25369, 10, -4 },
{ -231, 10, -2 },
{ -14631, 10, -4 },
{ -14631, 10, -4 },
{ -231, 10, -2 },
{ -25369, 10, -4 },
{ 13329, 10, -4 },
{ 362, 10, -2 },
{ -3, 10, 0 },
{ -362, 10, -2 },
{ -3, 10, 0 },
{ -20369, 10, -4 },
{ -119, 10, -2 },
{ -9631, 10, -4 },
{ 281, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
6,
6,
8,
8,
10,
13,
14,
15,
16,
17,
18,
22
},
aid2 {
7,
9,
9,
10,
7,
10,
14,
13,
15,
16,
17,
18,
22,
21,
25,
21,
25
}
}
}
}
}
},
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 { 403, 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 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 6
},
{
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
80000000000000B1F400001E00000000000C0CE19F0633F6F7081400A003266264008288292122
A00998203E6C988E2EA2C4F9DB873C28EEC013D8E82790C0200E00000000000A00000000000000
140000000000000000'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 "2-[2-[2-(dimethylamino)ethoxy]phenyl]-N,N-dimethyl-quinazo
lin-4-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 "2-[2-[2-(dimethylamino)ethoxy]phenyl]-N,N-dimethyl-4-quina
zolinamine"
},
{
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 "2-[2-[2-(dimethylamino)ethoxy]phenyl]-N,N-di
methylquinazolin-4-amine"
},
{
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 "2-[2-[2-(dimethylamino)ethoxy]phenyl]-N,N-dimethylquinazol
in-4-amine"
},
{
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 "2-[2-[2-(dimethylamino)ethoxy]phenyl]-N,N-dimethyl-quinazo
lin-4-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 "[2-[2-[2-(dimethylamino)ethoxy]phenyl]quinazolin-4-yl]-dim
ethyl-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/C20H24N4O/c1-23(2)13-14-25-18-12-8-6-10-16(18)19-
21-17-11-7-5-9-15(17)20(22-19)24(3)4/h5-12H,13-14H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ADGTZEKOKCRBOM-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 { 37, 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 "336.19501140"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H24N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "336.4"
},
{
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)CCOC1=CC=CC=C1C2=NC3=CC=CC=C3C(=N2)N(C)C"
},
{
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)CCOC1=CC=CC=C1C2=NC3=CC=CC=C3C(=N2)N(C)C"
},
{
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 { 415, 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 "336.19501140"
}
},
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
}
}
}