PC-Compounds ::= {
{
id {
id cid 69150096
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
11,
12,
12,
13,
13,
14,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
14,
22,
15,
23,
7,
10,
33,
8,
17,
18,
10,
16,
11,
16,
8,
29,
30,
31,
32,
10,
11,
12,
13,
14,
34,
15,
35,
15,
19,
36,
37,
38,
39,
40,
41,
20,
42,
21,
43,
24,
25,
44,
45,
46,
47,
48,
49,
26,
50,
27,
51,
28,
52,
28,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 19,
ltop 16,
lbottom 42,
right 20,
rtop 21,
rbottom 43,
parity any,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 55301, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 63961, 10, -4 },
{ 72622, 10, -4 },
{ 81282, 10, -4 },
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 81282, 10, -4 },
{ 20038, 10, -4 },
{ 20038, 10, -4 },
{ 81282, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 98602, 10, -4 },
{ 98602, 10, -4 },
{ 70067, 10, -4 },
{ 66082, 10, -4 },
{ 57856, 10, -4 },
{ 61841, 10, -4 },
{ 49932, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 66422, 10, -4 },
{ 72622, 10, -4 },
{ 78822, 10, -4 },
{ 84382, 10, -4 },
{ 86651, 10, -4 },
{ 78182, 10, -4 },
{ 77991, 10, -4 },
{ 67252, 10, -4 },
{ 13839, 10, -4 },
{ 20062, 10, -4 },
{ 26238, 10, -4 },
{ 26238, 10, -4 },
{ 20062, 10, -4 },
{ 13839, 10, -4 },
{ 75913, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 103972, 10, -4 },
{ 103972, 10, -4 }
},
y {
{ -5242, 10, -4 },
{ 15241, 10, -4 },
{ -15, 10, -1 },
{ -35, 10, -1 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ -0, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -5347, 10, -4 },
{ 15347, 10, -4 },
{ -208, 10, -4 },
{ 10208, 10, -4 },
{ 1, 10, 0 },
{ -45, 10, -1 },
{ -3, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ -15241, 10, -4 },
{ 25241, 10, -4 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ -21077, 10, -4 },
{ -14174, 10, -4 },
{ -28923, 10, -4 },
{ -35826, 10, -4 },
{ -181, 10, -2 },
{ -11546, 10, -4 },
{ 21546, 10, -4 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 },
{ -35369, 10, -4 },
{ -269, 10, -2 },
{ -24631, 10, -4 },
{ 119, 10, -2 },
{ 281, 10, -2 },
{ -15265, 10, -4 },
{ -21441, 10, -4 },
{ -15218, 10, -4 },
{ 25218, 10, -4 },
{ 31441, 10, -4 },
{ 25265, 10, -4 },
{ 431, 10, -2 },
{ 188, 10, -2 },
{ 512, 10, -2 },
{ 269, 10, -2 },
{ 431, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
9,
9,
9,
11,
12,
13,
14,
19,
21,
21,
24,
25,
26,
27
},
aid2 {
10,
16,
11,
16,
10,
11,
12,
13,
14,
15,
15,
20,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 481, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 8
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C60
80000000000000B1F400001E00100000000C0CC19F0633F6F7C81400A003266264008288292122
A00998A03EEC988D6EA2C4F9DB94342A6ED01BCAE827B0D0130E20400102000240004080020400
048000000000000000'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 "N-(6,7-dimethoxy-2-styryl-quinazolin-4-yl)-N',N
'-dimethyl-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 "2021.05.07"
},
value sval "N-[6,7-dimethoxy-2-(2-phenylethenyl)-4-quinazolinyl]-N',N
'-dimethylethane-1,2-diamine"
},
{
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 "N-[6,7-dimethoxy-2-(2-phenylethenyl)quinazolin-4-yl
]-N',N'-dimethylethane-1,2-diamine"
},
{
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 "N-[6,7-dimethoxy-2-(2-phenylethenyl)quinazolin-4-yl]-N',N
'-dimethylethane-1,2-diamine"
},
{
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 "N-[6,7-dimethoxy-2-(2-phenylethenyl)quinazolin-4-yl]-N',N
'-dimethyl-ethane-1,2-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(6,7-dimethoxy-2-styryl-quinazolin-4-yl)amino]ethyl-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/C22H26N4O2/c1-26(2)13-12-23-22-17-14-19(27-3)20(2
8-4)15-18(17)24-21(25-22)11-10-16-8-6-5-7-9-16/h5-11,14-15H,12-13H2,1-4H3,(H,2
3,24,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MOGOLYQUNCWFJD-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 { 41, 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 "378.20557608"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H26N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "378.5"
},
{
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)CCNC1=NC(=NC2=CC(=C(C=C21)OC)OC)C=CC3=CC=CC=C3"
},
{
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)CCNC1=NC(=NC2=CC(=C(C=C21)OC)OC)C=CC3=CC=CC=C3"
},
{
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 { 595, 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 "378.20557608"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}