PC-Compounds ::= {
{
id {
id cid 68861951
},
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
},
element {
br,
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,
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,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
19,
19,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
28,
28,
28,
29,
29,
29
},
aid2 {
27,
20,
28,
21,
29,
8,
10,
11,
9,
12,
38,
12,
18,
16,
18,
9,
30,
31,
32,
33,
14,
34,
35,
15,
36,
37,
13,
16,
17,
39,
40,
41,
42,
43,
44,
19,
20,
45,
22,
21,
46,
21,
23,
24,
25,
47,
26,
48,
27,
49,
27,
50,
51,
52,
53,
54,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
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,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 107282, 10, -4 },
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 2, 10, 0 },
{ 28718, 10, -4 },
{ 66535, 10, -4 },
{ 7052, 10, -3 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 75195, 10, -4 },
{ 79181, 10, -4 },
{ 93947, 10, -4 },
{ 85976, 10, -4 },
{ 58611, 10, -4 },
{ 86862, 10, -4 },
{ 95331, 10, -4 },
{ 93062, 10, -4 },
{ 95522, 10, -4 },
{ 103991, 10, -4 },
{ 101722, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 75932, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 103991, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 }
},
y {
{ 4, 10, 0 },
{ 4758, 10, -4 },
{ 25242, 10, -4 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ 4653, 10, -4 },
{ 2, 10, 0 },
{ 25347, 10, -4 },
{ 9792, 10, -4 },
{ 20208, 10, -4 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 9725, 10, -4 },
{ 35241, 10, -4 },
{ -18923, 10, -4 },
{ -25826, 10, -4 },
{ -11077, 10, -4 },
{ -4174, 10, -4 },
{ -33923, 10, -4 },
{ -40826, 10, -4 },
{ -1525, 10, -3 },
{ -1525, 10, -3 },
{ -81, 10, -2 },
{ -45369, 10, -4 },
{ -431, 10, -2 },
{ -34631, 10, -4 },
{ -30369, 10, -4 },
{ -281, 10, -2 },
{ -19631, 10, -4 },
{ -1546, 10, -4 },
{ 31546, 10, -4 },
{ 381, 10, -2 },
{ 138, 10, -2 },
{ 462, 10, -2 },
{ 219, 10, -2 },
{ 15106, 10, -4 },
{ 12804, 10, -4 },
{ 4344, 10, -4 },
{ 35218, 10, -4 },
{ 41441, 10, -4 },
{ 35265, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
12,
13,
13,
16,
17,
19,
20,
22,
22,
23,
24,
25,
26
},
aid2 {
12,
18,
16,
18,
13,
16,
17,
19,
20,
21,
21,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 474, 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 "2021.10.14"
},
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 1
},
{
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 9
},
{
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 '00000371E07BB0000010000000000000000000000000000000003C60
80000000000000B1F400001E0050000001AC0CC19F0633F6F7C81400A003266264008288292122
A40998A03EECB88D6EA2C4F9DB94342A6ED01BCAEA37B0D0130E22400102000240004480020400
048000000000000000'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 "N-[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]-N',N
'-diethyl-ethane-1,2-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 "N-[2-(4-bromophenyl)-6,7-dimethoxy-4-quinazolinyl]-N',N
'-diethylethane-1,2-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 "N-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]-
N',N'-diethylethane-1,2-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 "N-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]-N',N
'-diethylethane-1,2-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 "N-[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]-N',N
'-diethyl-ethane-1,2-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-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino]
ethyl-diethyl-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/C22H27BrN4O2/c1-5-27(6-2)12-11-24-22-17-13-19(28-
3)20(29-4)14-18(17)25-21(26-22)15-7-9-16(23)10-8-15/h7-10,13-14H,5-6,11-12H2,1
-4H3,(H,24,25,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VYNHQBSYPMBWEZ-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 { 49, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "458.13174"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H27BrN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "459.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)CCNC1=NC(=NC2=CC(=C(C=C21)OC)OC)C3=CC=C(C=C3)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)CCNC1=NC(=NC2=CC(=C(C=C21)OC)OC)C3=CC=C(C=C3)Br"
},
{
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 { 595, 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 "458.13174"
}
},
count {
heavy-atom 29,
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
}
}
}