PC-Compounds ::= {
{
id {
id cid 70208775
},
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,
64,
65,
66,
67,
68
},
element {
n,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
30,
31,
33,
34,
34,
34
},
aid2 {
14,
16,
17,
13,
18,
14,
18,
31,
33,
65,
30,
32,
32,
33,
8,
9,
12,
35,
11,
36,
37,
10,
38,
39,
13,
40,
41,
13,
14,
15,
42,
43,
44,
45,
46,
19,
47,
48,
20,
49,
50,
51,
21,
22,
23,
52,
53,
25,
27,
24,
54,
55,
56,
57,
26,
28,
26,
58,
59,
60,
61,
62,
29,
30,
31,
63,
64,
32,
34,
66,
67,
68
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 12,
below 35,
parity any,
type tetrahedral
}
},
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,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 100714, 10, -4 },
{ 107282, 10, -4 },
{ 114652, 10, -4 },
{ 3732, 10, -3 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 46381, 10, -4 },
{ 5532, 10, -3 },
{ 2868, 10, -3 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 38, 10, -1 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 110601, 10, -4 },
{ 115601, 10, -4 },
{ 31945, 10, -4 },
{ 42445, 10, -4 },
{ 50427, 10, -4 },
{ 3523, 10, -3 },
{ 31212, 10, -4 },
{ 50427, 10, -4 },
{ 42445, 10, -4 },
{ 24712, 10, -4 },
{ 32683, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 51335, 10, -4 },
{ 59306, 10, -4 },
{ 7801, 10, -3 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 86671, 10, -4 },
{ 349, 10, -2 },
{ 32631, 10, -4 },
{ 411, 10, -2 },
{ 58611, 10, -4 },
{ 72641, 10, -4 },
{ 58421, 10, -4 },
{ 49951, 10, -4 },
{ 5222, 10, -3 },
{ 84592, 10, -4 },
{ 98622, 10, -4 },
{ 96573, 10, -4 },
{ 110232, 10, -4 },
{ 118701, 10, -4 },
{ 12097, 10, -3 }
},
y {
{ 19531, 10, -4 },
{ 49531, 10, -4 },
{ 34531, 10, -4 },
{ -40187, 10, -4 },
{ -15469, 10, -4 },
{ -3214, 10, -3 },
{ 34323, 10, -4 },
{ 29185, 10, -4 },
{ 44739, 10, -4 },
{ 49878, 10, -4 },
{ 34531, 10, -4 },
{ 2929, 10, -3 },
{ 44531, 10, -4 },
{ 29531, 10, -4 },
{ 34256, 10, -4 },
{ 14531, 10, -4 },
{ 14531, 10, -4 },
{ 44531, 10, -4 },
{ 4531, 10, -4 },
{ 19531, 10, -4 },
{ -469, 10, -4 },
{ -469, 10, -4 },
{ 14531, 10, -4 },
{ -10469, 10, -4 },
{ -10469, 10, -4 },
{ -15469, 10, -4 },
{ 4531, 10, -4 },
{ -15469, 10, -4 },
{ -25469, 10, -4 },
{ -10469, 10, -4 },
{ -30469, 10, -4 },
{ -25469, 10, -4 },
{ -41217, 10, -4 },
{ -49878, 10, -4 },
{ 37413, 10, -4 },
{ 24394, 10, -4 },
{ 24487, 10, -4 },
{ 50576, 10, -4 },
{ 43678, 10, -4 },
{ 54576, 10, -4 },
{ 54668, 10, -4 },
{ 24525, 10, -4 },
{ 24556, 10, -4 },
{ 39638, 10, -4 },
{ 37336, 10, -4 },
{ 28875, 10, -4 },
{ 13455, 10, -4 },
{ 20357, 10, -4 },
{ 9782, 10, -4 },
{ 9782, 10, -4 },
{ 47631, 10, -4 },
{ 24281, 10, -4 },
{ 24281, 10, -4 },
{ 2631, 10, -4 },
{ 199, 10, -2 },
{ 11431, 10, -4 },
{ 9162, 10, -4 },
{ -13569, 10, -4 },
{ -21669, 10, -4 },
{ 9901, 10, -4 },
{ 7631, 10, -4 },
{ -838, 10, -4 },
{ -28569, 10, -4 },
{ -4269, 10, -4 },
{ -44802, 10, -4 },
{ -52978, 10, -4 },
{ -55247, 10, -4 },
{ -46778, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
11,
11,
19,
19,
21,
22,
24,
25,
28,
28,
29,
31
},
aid2 {
13,
18,
14,
18,
31,
33,
30,
32,
32,
33,
12,
13,
14,
21,
22,
25,
24,
26,
26,
29,
30,
31,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 644, 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 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 7
},
{
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 '00000371F07B80000000000000000000000000000001600000003C78
81000000000058B1FE00001C00100000000D08C11F043FF0BFC99000A0033667640082802DB112
A009D9203874988868E2C0D9D1942408689002C8C8271080C00EC0000200001000009000040000
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 "6-ethyl-N-[[2-methyl-5-(2-methyl-1H-imidazo[4,5-b]pyridin-
6-yl)phenyl]methyl]-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine"
},
{
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 "6-ethyl-N-[[2-methyl-5-(2-methyl-1H-imidazo[4,5-b]pyridin-
6-yl)phenyl]methyl]-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine"
},
{
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 "6-ethyl-N-[[2-methyl-5-(2-methyl-1H-imidazo[
4,5-b]pyridin-6-yl)phenyl]methyl]-N-propyl-5,6,7,8-tetrahydroquinazolin
-4-amine"
},
{
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 "6-ethyl-N-[[2-methyl-5-(2-methyl-1H-imidazo[4,5-b]pyridin-
6-yl)phenyl]methyl]-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine"
},
{
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 "6-ethyl-N-[[2-methyl-5-(2-methyl-1H-imidazo[4,5-b]pyridin-
6-yl)phenyl]methyl]-N-propyl-5,6,7,8-tetrahydroquinazolin-4-amine"
},
{
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 "(6-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl)-[2-methyl-5-(2
-methyl-1H-imidazo[4,5-b]pyridin-6-yl)benzyl]-propyl-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/C28H34N6/c1-5-11-34(28-24-12-20(6-2)8-10-25(24)30
-17-31-28)16-23-13-21(9-7-18(23)3)22-14-26-27(29-15-22)33-19(4)32-26/h7,9,13-1
5,17,20H,5-6,8,10-12,16H2,1-4H3,(H,29,32,33)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BBJOPYJZDFPEKB-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 { 63, 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 "454.28449511"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H34N6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "454.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN(CC1=C(C=CC(=C1)C2=CC3=C(N=C2)N=C(N3)C)C)C4=NC=NC5=C4C
C(CC5)CC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN(CC1=C(C=CC(=C1)C2=CC3=C(N=C2)N=C(N3)C)C)C4=NC=NC5=C4C
C(CC5)CC"
},
{
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 { 706, 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 "454.28449511"
}
},
count {
heavy-atom 34,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}