PC-Compounds ::= {
{
id {
id cid 69150168
},
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,
57,
58,
59,
60
},
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
18,
24,
20,
25,
7,
10,
12,
9,
15,
16,
10,
19,
13,
19,
8,
31,
32,
9,
33,
34,
35,
36,
11,
13,
14,
37,
38,
39,
17,
18,
40,
41,
42,
43,
44,
45,
46,
20,
47,
20,
21,
22,
48,
23,
49,
26,
27,
50,
51,
52,
53,
54,
55,
28,
56,
29,
57,
30,
58,
30,
59,
60
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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 21,
ltop 19,
lbottom 48,
right 22,
rtop 23,
rbottom 49,
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,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 72641, 10, -4 },
{ 3732, 10, -3 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 2, 10, 0 },
{ 28718, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 66535, 10, -4 },
{ 7052, 10, -3 },
{ 87407, 10, -4 },
{ 83422, 10, -4 },
{ 5222, 10, -3 },
{ 49951, 10, -4 },
{ 58421, 10, -4 },
{ 46453, 10, -4 },
{ 86862, 10, -4 },
{ 95331, 10, -4 },
{ 93062, 10, -4 },
{ 69541, 10, -4 },
{ 67272, 10, -4 },
{ 75741, 10, -4 },
{ 46453, 10, -4 },
{ 86671, 10, -4 },
{ 75932, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 },
{ 98622, 10, -4 },
{ 84592, 10, -4 },
{ 112651, 10, -4 },
{ 98622, 10, -4 },
{ 112651, 10, -4 }
},
y {
{ -2742, 10, -4 },
{ 17742, 10, -4 },
{ -125, 10, -2 },
{ -425, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -2847, 10, -4 },
{ -475, 10, -2 },
{ -475, 10, -2 },
{ 17847, 10, -4 },
{ 2292, 10, -4 },
{ 125, 10, -2 },
{ 12708, 10, -4 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 2225, 10, -4 },
{ 27741, 10, -4 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ 325, 10, -2 },
{ 475, 10, -2 },
{ 425, 10, -2 },
{ -18577, 10, -4 },
{ -11674, 10, -4 },
{ -26423, 10, -4 },
{ -33326, 10, -4 },
{ -33577, 10, -4 },
{ -26674, 10, -4 },
{ -12131, 10, -4 },
{ -206, 10, -2 },
{ -22869, 10, -4 },
{ -9046, 10, -4 },
{ -52869, 10, -4 },
{ -506, 10, -2 },
{ -42131, 10, -4 },
{ -42131, 10, -4 },
{ -506, 10, -2 },
{ -52869, 10, -4 },
{ 24046, 10, -4 },
{ 144, 10, -2 },
{ 306, 10, -2 },
{ 7606, 10, -4 },
{ 5304, 10, -4 },
{ -3156, 10, -4 },
{ 27718, 10, -4 },
{ 33941, 10, -4 },
{ 27765, 10, -4 },
{ 213, 10, -2 },
{ 456, 10, -2 },
{ 294, 10, -2 },
{ 537, 10, -2 },
{ 456, 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,
10,
11,
11,
13,
14,
17,
18,
21,
23,
23,
26,
27,
28,
29
},
aid2 {
10,
19,
13,
19,
11,
13,
14,
17,
18,
20,
20,
22,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 523, 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 6
},
{
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 9
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C60
80000000000000B1F400001E00000000000C0CC19F0633F6F7081400A003266264008288292122
A00998203EEC988D2EA2C4F9DB84342A6EC01BCAE827B0D0130E20400102000240004080020400
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N'-(6,7-dimethoxy-2-styryl-quinazolin-4-yl)-N,N,N
'-trimethyl-propane-1,3-diamine"
},
{
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 "N
'-[6,7-dimethoxy-2-(2-phenylethenyl)-4-quinazolinyl]-N,N,N
'-trimethylpropane-1,3-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N'-[6,7-dimethoxy-2-(2-phenylethenyl)quinazoli
n-4-yl]-N,N,N'-trimethylpropane-1,3-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[6,7-dimethoxy-2-(2-phenylethenyl)quinazolin-4-yl]-N,N,N
'-trimethylpropane-1,3-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[6,7-dimethoxy-2-(2-phenylethenyl)quinazolin-4-yl]-N,N,N
'-trimethyl-propane-1,3-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6,7-dimethoxy-2-styryl-quinazolin-4-yl)-[3-(dimethylamino
)propyl]-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/C24H30N4O2/c1-27(2)14-9-15-28(3)24-19-16-21(29-4)
22(30-5)17-20(19)25-23(26-24)13-12-18-10-7-6-8-11-18/h6-8,10-13,16-17H,9,14-15
H2,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IBHMQWMPFWMAQZ-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 { 46, 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 "406.23687621"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H30N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "406.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)CCCN(C)C1=NC(=NC2=CC(=C(C=C21)OC)OC)C=CC3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)CCCN(C)C1=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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 507, 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 "406.23687621"
}
},
count {
heavy-atom 30,
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
}
}
}