PC-Compounds ::= {
{
id {
id cid 69641232
},
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,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
13,
13,
13,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
31,
31,
31
},
aid2 {
30,
31,
12,
20,
14,
20,
14,
23,
46,
20,
22,
47,
7,
8,
15,
11,
32,
33,
12,
14,
10,
11,
18,
13,
34,
35,
36,
16,
19,
37,
38,
17,
39,
17,
40,
41,
42,
43,
44,
21,
45,
24,
25,
26,
27,
48,
49,
50,
51,
52,
53,
54,
55,
56,
28,
57,
29,
58,
30,
59,
30,
60,
61,
62,
63
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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 {
{ 123506, 10, -4 },
{ 71545, 10, -4 },
{ 80205, 10, -4 },
{ 71545, 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 },
{ 37088, 10, -4 },
{ 71545, 10, -4 },
{ 44884, 10, -4 },
{ 53945, 10, -4 },
{ 44884, 10, -4 },
{ 54292, 10, -4 },
{ 28486, 10, -4 },
{ 80205, 10, -4 },
{ 28602, 10, -4 },
{ 97525, 10, -4 },
{ 80205, 10, -4 },
{ 2, 10, 0 },
{ 37319, 10, -4 },
{ 97525, 10, -4 },
{ 106186, 10, -4 },
{ 106186, 10, -4 },
{ 114846, 10, -4 },
{ 114846, 10, -4 },
{ 132166, 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 },
{ 23081, 10, -4 },
{ 66175, 10, -4 },
{ 88865, 10, -4 },
{ 77105, 10, -4 },
{ 85574, 10, -4 },
{ 83305, 10, -4 },
{ 16838, 10, -4 },
{ 14667, 10, -4 },
{ 23162, 10, -4 },
{ 34282, 10, -4 },
{ 42724, 10, -4 },
{ 40357, 10, -4 },
{ 92156, 10, -4 },
{ 106186, 10, -4 },
{ 106186, 10, -4 },
{ 120215, 10, -4 },
{ 135266, 10, -4 },
{ 137536, 10, -4 },
{ 129066, 10, -4 }
},
y {
{ 17272, 10, -4 },
{ 37272, 10, -4 },
{ 22272, 10, -4 },
{ 7272, 10, -4 },
{ 37272, 10, -4 },
{ 16925, 10, -4 },
{ 6926, 10, -4 },
{ 22272, 10, -4 },
{ -8174, 10, -4 },
{ -13273, 10, -4 },
{ 1826, 10, -4 },
{ 32272, 10, -4 },
{ -23273, 10, -4 },
{ 17272, 10, -4 },
{ 22063, 10, -4 },
{ 37618, 10, -4 },
{ 3248, 10, -3 },
{ -13073, 10, -4 },
{ -28372, 10, -4 },
{ 32272, 10, -4 },
{ -38372, 10, -4 },
{ 32272, 10, -4 },
{ 2272, 10, -4 },
{ -43472, 10, -4 },
{ -43271, 10, -4 },
{ 22272, 10, -4 },
{ 37272, 10, -4 },
{ 17272, 10, -4 },
{ 32272, 10, -4 },
{ 22272, 10, -4 },
{ 22272, 10, -4 },
{ 1124, 10, -4 },
{ 8073, 10, -4 },
{ -7472, 10, -4 },
{ -1442, 10, -3 },
{ 4864, 10, -4 },
{ -29074, 10, -4 },
{ -22125, 10, -4 },
{ 18943, 10, -4 },
{ 43818, 10, -4 },
{ 356, 10, -2 },
{ -18478, 10, -4 },
{ -16111, 10, -4 },
{ -7668, 10, -4 },
{ -25335, 10, -4 },
{ 4172, 10, -4 },
{ 43472, 10, -4 },
{ -3098, 10, -4 },
{ -828, 10, -4 },
{ 7641, 10, -4 },
{ -38138, 10, -4 },
{ -46634, 10, -4 },
{ -48805, 10, -4 },
{ -48676, 10, -4 },
{ -46309, 10, -4 },
{ -37866, 10, -4 },
{ 19172, 10, -4 },
{ 43472, 10, -4 },
{ 11072, 10, -4 },
{ 35372, 10, -4 },
{ 16902, 10, -4 },
{ 25372, 10, -4 },
{ 27641, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
6,
6,
8,
8,
9,
12,
15,
16,
22,
22,
26,
27,
28,
29
},
aid2 {
12,
20,
14,
20,
8,
15,
12,
14,
11,
16,
17,
17,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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
A00998A03E6C988C2EA2C4F9DB8434286CD01348E827B0C0800E80400040001200000080008000
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)-N2-(4-methoxyphenyl)-N4-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)-N2-(4-methoxyphenyl)-N4-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)-2-N-(4-methoxypheny
l)-4-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)-2-N-(4-methoxyphenyl)-4-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)-N2-(4-methoxyphenyl)-N4-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)-4-(methylamino)quinazolin
-2-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(27-4)30-26(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 "RBHCDWKZFNMPLA-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=C2NC)NC3=CC=C(C=C3)OC)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=C2NC)NC3=CC=C(C=C3)OC)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
}
}
}