PC-Compounds ::= {
{
id {
id cid 69238359
},
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
},
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,
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,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
19,
27,
7,
8,
41,
9,
11,
42,
11,
20,
14,
20,
28,
31,
9,
33,
34,
10,
35,
36,
37,
38,
13,
39,
40,
12,
14,
15,
16,
17,
18,
19,
43,
22,
44,
23,
45,
21,
46,
21,
25,
47,
24,
48,
24,
49,
50,
26,
51,
28,
52,
53,
54,
55,
29,
30,
56,
32,
57,
32,
58,
59
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 25,
ltop 20,
lbottom 51,
right 26,
rtop 28,
rbottom 52,
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
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 89962, 10, -4 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 72641, 10, -4 },
{ 3732, 10, -3 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 2, 10, 0 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 66535, 10, -4 },
{ 7052, 10, -3 },
{ 75195, 10, -4 },
{ 79181, 10, -4 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 96067, 10, -4 },
{ 92082, 10, -4 },
{ 86671, 10, -4 },
{ 58611, 10, -4 },
{ 46453, 10, -4 },
{ 75932, 10, -4 },
{ 103991, 10, -4 },
{ 46453, 10, -4 },
{ 31963, 10, -4 },
{ 75932, 10, -4 },
{ 103991, 10, -4 },
{ 89962, 10, -4 },
{ 86671, 10, -4 },
{ 75932, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 98622, 10, -4 },
{ 112651, 10, -4 },
{ 98622, 10, -4 },
{ 112651, 10, -4 }
},
y {
{ 12259, 10, -4 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 575, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -25, 10, -2 },
{ -325, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ -425, 10, -2 },
{ 275, 10, -2 },
{ 12153, 10, -4 },
{ -475, 10, -2 },
{ -475, 10, -2 },
{ 32847, 10, -4 },
{ 17292, 10, -4 },
{ 275, 10, -2 },
{ 27708, 10, -4 },
{ -575, 10, -2 },
{ -575, 10, -2 },
{ -625, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ 17225, 10, -4 },
{ 475, 10, -2 },
{ 425, 10, -2 },
{ 475, 10, -2 },
{ 625, 10, -2 },
{ 575, 10, -2 },
{ -11423, 10, -4 },
{ -18326, 10, -4 },
{ -26423, 10, -4 },
{ -33326, 10, -4 },
{ -3577, 10, -4 },
{ 3326, 10, -4 },
{ -33577, 10, -4 },
{ -26674, 10, -4 },
{ -144, 10, -2 },
{ -6, 10, -2 },
{ 5954, 10, -4 },
{ -444, 10, -2 },
{ -444, 10, -2 },
{ 39046, 10, -4 },
{ 30829, 10, -4 },
{ -606, 10, -2 },
{ -606, 10, -2 },
{ -687, 10, -2 },
{ 294, 10, -2 },
{ 456, 10, -2 },
{ 22606, 10, -4 },
{ 20304, 10, -4 },
{ 11844, 10, -4 },
{ 363, 10, -2 },
{ 444, 10, -2 },
{ 687, 10, -2 },
{ 606, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
6,
11,
12,
12,
13,
13,
14,
15,
16,
17,
18,
19,
22,
23,
25,
28,
29,
30,
31
},
aid2 {
11,
20,
14,
20,
28,
31,
12,
14,
15,
16,
17,
18,
19,
22,
23,
21,
21,
24,
24,
26,
29,
30,
32,
32
}
}
}
}
}
},
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 { 552, 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 2
},
{
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 10
},
{
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 '00000371E07BA0000000000000000000000000000000000000003C78
81000000000000B1FC00001E00100000000C0CC19F063FF6F6C81400A003366764008288293122
A009D8A03E6C988C6EE2C4F9DB9434286CD013C8E827B0C0900E00400100000200000080020000
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 "N
'-[6-methoxy-2-[2-(2-pyridyl)vinyl]quinazolin-4-yl]-N-(2-phenylethyl)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
'-[6-methoxy-2-[2-(2-pyridinyl)ethenyl]-4-quinazolinyl]-N-(2-phenylethyl)ethan
e-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'-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazo
lin-4-yl]-N-(2-phenylethyl)ethane-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
'-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-N-(2-phenylethyl)ethane
-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
'-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-N-(2-phenylethyl)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 "[6-methoxy-2-[2-(2-pyridyl)vinyl]quinazolin-4-yl]-[2-(phen
ethylamino)ethyl]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/C26H27N5O/c1-32-22-11-12-24-23(19-22)26(29-18-17-
27-16-14-20-7-3-2-4-8-20)31-25(30-24)13-10-21-9-5-6-15-28-21/h2-13,15,19,27H,1
4,16-18H2,1H3,(H,29,30,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SQXSJRSVRNHFIC-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 { 46, 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 "425.22156050"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H27N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "425.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC2=C(C=C1)N=C(N=C2NCCNCCC3=CC=CC=C3)C=CC4=CC=CC=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC2=C(C=C1)N=C(N=C2NCCNCCC3=CC=CC=C3)C=CC4=CC=CC=N4"
},
{
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 { 72, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "425.22156050"
}
},
count {
heavy-atom 32,
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
}
}
}