PC-Compounds ::= {
{
id {
id cid 69237510
},
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,
61,
62,
63
},
element {
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
30,
30,
30,
31,
31,
31
},
aid2 {
29,
31,
13,
21,
45,
12,
20,
13,
20,
20,
30,
47,
7,
8,
15,
11,
32,
33,
12,
13,
10,
11,
18,
14,
34,
35,
36,
16,
19,
37,
38,
17,
39,
17,
40,
41,
42,
43,
44,
22,
46,
23,
24,
25,
26,
27,
48,
28,
49,
50,
51,
52,
53,
54,
55,
29,
56,
29,
57,
58,
59,
60,
61,
62,
63
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 10,
lbottom 18,
right 11,
rtop 7,
rbottom 36,
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,
61,
62,
63
},
conformers {
{
x {
{ 106186, 10, -4 },
{ 71545, 10, -4 },
{ 71545, 10, -4 },
{ 80205, 10, -4 },
{ 88865, 10, -4 },
{ 53945, 10, -4 },
{ 5406, 10, -3 },
{ 62884, 10, -4 },
{ 45574, 10, -4 },
{ 36972, 10, -4 },
{ 45459, 10, -4 },
{ 62884, 10, -4 },
{ 71545, 10, -4 },
{ 37088, 10, -4 },
{ 44884, 10, -4 },
{ 53945, 10, -4 },
{ 44884, 10, -4 },
{ 54292, 10, -4 },
{ 28486, 10, -4 },
{ 80205, 10, -4 },
{ 80205, 10, -4 },
{ 28602, 10, -4 },
{ 80205, 10, -4 },
{ 88865, 10, -4 },
{ 2, 10, 0 },
{ 37319, 10, -4 },
{ 88865, 10, -4 },
{ 97525, 10, -4 },
{ 97525, 10, -4 },
{ 88865, 10, -4 },
{ 106186, 10, -4 },
{ 56248, 10, -4 },
{ 60154, 10, -4 },
{ 34785, 10, -4 },
{ 3088, 10, -3 },
{ 40054, 10, -4 },
{ 39276, 10, -4 },
{ 43181, 10, -4 },
{ 39527, 10, -4 },
{ 54017, 10, -4 },
{ 39527, 10, -4 },
{ 51254, 10, -4 },
{ 59697, 10, -4 },
{ 5733, 10, -3 },
{ 66175, 10, -4 },
{ 23081, 10, -4 },
{ 94234, 10, -4 },
{ 74836, 10, -4 },
{ 88865, 10, -4 },
{ 16838, 10, -4 },
{ 14667, 10, -4 },
{ 23162, 10, -4 },
{ 34282, 10, -4 },
{ 42724, 10, -4 },
{ 40357, 10, -4 },
{ 88865, 10, -4 },
{ 102895, 10, -4 },
{ 95065, 10, -4 },
{ 88865, 10, -4 },
{ 82665, 10, -4 },
{ 99986, 10, -4 },
{ 106186, 10, -4 },
{ 112386, 10, -4 }
},
y {
{ -14628, 10, -4 },
{ 5372, 10, -4 },
{ 35372, 10, -4 },
{ 20372, 10, -4 },
{ 35372, 10, -4 },
{ 15025, 10, -4 },
{ 5026, 10, -4 },
{ 20372, 10, -4 },
{ -10074, 10, -4 },
{ -15173, 10, -4 },
{ -74, 10, -4 },
{ 30372, 10, -4 },
{ 15372, 10, -4 },
{ -25173, 10, -4 },
{ 20163, 10, -4 },
{ 35718, 10, -4 },
{ 3058, 10, -3 },
{ -14973, 10, -4 },
{ -30272, 10, -4 },
{ 30372, 10, -4 },
{ 372, 10, -4 },
{ -40272, 10, -4 },
{ -9628, 10, -4 },
{ 5372, 10, -4 },
{ -45372, 10, -4 },
{ -45171, 10, -4 },
{ -14628, 10, -4 },
{ 372, 10, -4 },
{ -9628, 10, -4 },
{ 45372, 10, -4 },
{ -24628, 10, -4 },
{ -776, 10, -4 },
{ 6173, 10, -4 },
{ -9372, 10, -4 },
{ -1632, 10, -3 },
{ 2964, 10, -4 },
{ -30974, 10, -4 },
{ -24026, 10, -4 },
{ 17043, 10, -4 },
{ 41918, 10, -4 },
{ 337, 10, -2 },
{ -20378, 10, -4 },
{ -18011, 10, -4 },
{ -9568, 10, -4 },
{ 2272, 10, -4 },
{ -27235, 10, -4 },
{ 32272, 10, -4 },
{ -12728, 10, -4 },
{ 11572, 10, -4 },
{ -40038, 10, -4 },
{ -48534, 10, -4 },
{ -50705, 10, -4 },
{ -50576, 10, -4 },
{ -48209, 10, -4 },
{ -39766, 10, -4 },
{ -20828, 10, -4 },
{ 3472, 10, -4 },
{ 45372, 10, -4 },
{ 51572, 10, -4 },
{ 45372, 10, -4 },
{ -24628, 10, -4 },
{ -30828, 10, -4 },
{ -24628, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
6,
6,
8,
8,
9,
12,
15,
16,
21,
21,
23,
24,
27,
28
},
aid2 {
12,
20,
13,
20,
8,
15,
12,
13,
11,
16,
17,
17,
23,
24,
27,
28,
29,
29
}
}
}
}
}
},
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 { 592, 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 5
},
{
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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371F07BA0000000000000000000000000000000000000003C60
80000000000000B1F400001E00100000000C0C819E0633F6F6C81400A003266264008288292122
A00998A03E6C988C2EE2C4F9DB8434286CD013C8E827B0C0800E80400040001200000080008000
240000000000000000'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 "5-(3,7-dimethylocta-2,6-dienyl)-N4-(4-methoxyphenyl)-N2-me
thyl-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 "2021.05.07"
},
value sval "5-(3,7-dimethylocta-2,6-dienyl)-N4-(4-methoxyphenyl)-N2-me
thylquinazoline-2,4-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 "5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxypheny
l)-2-N-methylquinazoline-2,4-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 "5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-2-N-
methylquinazoline-2,4-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 "5-(3,7-dimethylocta-2,6-dienyl)-N4-(4-methoxyphenyl)-N2-me
thyl-quinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[5-(3,7-dimethylocta-2,6-dienyl)-2-(methylamino)quinazolin
-4-yl]-(4-methoxyphenyl)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/C26H32N4O/c1-18(2)8-6-9-19(3)12-13-20-10-7-11-23-
24(20)25(30-26(27-4)29-23)28-21-14-16-22(31-5)17-15-21/h7-8,10-12,14-17H,6,9,1
3H2,1-5H3,(H2,27,28,29,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AWJBODCNOFFDCF-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 { 75, 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 "416.25761166"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H32N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=CCCC(=CCC1=C2C(=CC=C1)N=C(N=C2NC3=CC=C(C=C3)OC)NC)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=CCCC(=CCC1=C2C(=CC=C1)N=C(N=C2NC3=CC=C(C=C3)OC)NC)C)C"
},
{
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 { 591, 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 "416.25761166"
}
},
count {
heavy-atom 31,
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
}
}
}