PC-Compounds ::= {
{
id {
id cid 59242082
},
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
},
element {
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,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
27
},
aid2 {
26,
27,
7,
10,
13,
8,
17,
18,
9,
14,
19,
9,
10,
10,
12,
8,
28,
29,
30,
31,
11,
12,
15,
16,
32,
33,
34,
22,
23,
20,
35,
21,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
21,
46,
47,
24,
48,
25,
49,
26,
50,
26,
51,
52,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
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,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 69541, 10, -4 },
{ 7801, 10, -3 },
{ 75741, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 84401, 10, -4 },
{ 86671, 10, -4 },
{ 78201, 10, -4 },
{ 67081, 10, -4 },
{ 58612, 10, -4 },
{ 60881, 10, -4 },
{ 349, 10, -2 },
{ 32631, 10, -4 },
{ 411, 10, -2 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 63981, 10, -4 },
{ 49951, 10, -4 },
{ 7801, 10, -3 },
{ 63981, 10, -4 },
{ 75101, 10, -4 },
{ 81301, 10, -4 },
{ 87501, 10, -4 }
},
y {
{ -35, 10, -1 },
{ 15, 10, -1 },
{ 4, 10, 0 },
{ -15, 10, -1 },
{ -0, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -0, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -5347, 10, -4 },
{ 15347, 10, -4 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ -2, 10, 0 },
{ -208, 10, -4 },
{ 10208, 10, -4 },
{ -15, 10, -1 },
{ -3, 10, 0 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ -3, 10, 0 },
{ -45, 10, -1 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ 24174, 10, -4 },
{ 31077, 10, -4 },
{ 4631, 10, -4 },
{ 69, 10, -2 },
{ 15369, 10, -4 },
{ -11546, 10, -4 },
{ 21546, 10, -4 },
{ 39631, 10, -4 },
{ 481, 10, -2 },
{ 50369, 10, -4 },
{ 50369, 10, -4 },
{ 481, 10, -2 },
{ 39631, 10, -4 },
{ -14631, 10, -4 },
{ -231, 10, -2 },
{ -25369, 10, -4 },
{ -3329, 10, -4 },
{ 13329, 10, -4 },
{ -88, 10, -2 },
{ -331, 10, -2 },
{ -169, 10, -2 },
{ -412, 10, -2 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
9,
11,
11,
12,
14,
14,
15,
16,
20,
22,
23,
24,
25
},
aid2 {
9,
10,
10,
12,
11,
12,
15,
16,
22,
23,
20,
21,
21,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 44, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 7
},
{
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 "2021.10.14"
},
value binary '00000371E07BA0000000000000000000000000000000000000003C60
80000000000000B1F400001E00000000000C0CC19E0633F6F7081400A003266264008288292122
A00998203E6C988C6EE2C4F9DB9434286CC013C8E827B0C0000E00400000000200000080000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N2-[2-(dimethylamino)ethyl]-N4-(4-methoxyphenyl)-N2,N4-dim
ethyl-quinazoline-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 "2021.10.14"
},
value sval "N2-[2-(dimethylamino)ethyl]-N4-(4-methoxyphenyl)-N2,N4-dim
ethylquinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-N-[2-(dimethylamino)ethyl]-4-N-(4-methoxyp
henyl)-2-N,4-N-dimethylquinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-N-[2-(dimethylamino)ethyl]-4-N-(4-methoxyphenyl)-2-N,4-N
-dimethylquinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N2-[2-(dimethylamino)ethyl]-N4-(4-methoxyphenyl)-N2,N4-dim
ethyl-quinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(dimethylamino)ethyl-[4-(4-methoxy-N-methyl-anilino)quin
azolin-2-yl]-methyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H27N5O/c1-24(2)14-15-25(3)21-22-19-9-7-6-8-18(
19)20(23-21)26(4)16-10-12-17(27-5)13-11-16/h6-13H,14-15H2,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WSEUYQVWIOTPBX-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "365.22156050"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H27N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "365.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCN(C)C1=NC2=CC=CC=C2C(=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 "2021.10.14"
},
value sval "CN(C)CCN(C)C1=NC2=CC=CC=C2C(=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 "2021.10.14"
},
value fval { 447, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "365.22156050"
}
},
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
}
}
}