PC-Compounds ::= {
{
id {
id cid 68551583
},
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 {
o,
o,
n,
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,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
17,
17,
17,
18,
19,
19,
19,
20,
20,
22,
22,
22,
23,
24,
24,
24,
24,
25,
25,
26,
26,
27,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35
},
aid2 {
16,
28,
10,
11,
12,
15,
16,
40,
18,
21,
22,
28,
29,
21,
27,
55,
21,
23,
26,
32,
33,
13,
16,
15,
36,
37,
14,
17,
14,
19,
18,
38,
39,
41,
42,
43,
20,
44,
45,
46,
23,
47,
26,
48,
49,
54,
25,
28,
50,
51,
27,
30,
52,
53,
31,
56,
57,
58,
34,
59,
35,
60,
61,
62,
63,
64,
65,
66,
35,
67,
68
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
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 {
{ 3403, 10, -3 },
{ 97988, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 72988, 10, -4 },
{ 112988, 10, -4 },
{ 87988, 10, -4 },
{ 87988, 10, -4 },
{ 132988, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 52152, 10, -4 },
{ 52152, 10, -4 },
{ 57988, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 55259, 10, -4 },
{ 67988, 10, -4 },
{ 55259, 10, -4 },
{ 72988, 10, -4 },
{ 82988, 10, -4 },
{ 117988, 10, -4 },
{ 82988, 10, -4 },
{ 97988, 10, -4 },
{ 102988, 10, -4 },
{ 127988, 10, -4 },
{ 97988, 10, -4 },
{ 102988, 10, -4 },
{ 117988, 10, -4 },
{ 112988, 10, -4 },
{ 102988, 10, -4 },
{ 142988, 10, -4 },
{ 127988, 10, -4 },
{ 117988, 10, -4 },
{ 112988, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 23249, 10, -4 },
{ 19264, 10, -4 },
{ 2, 10, 0 },
{ 61152, 10, -4 },
{ 57185, 10, -4 },
{ 49366, 10, -4 },
{ 49366, 10, -4 },
{ 57185, 10, -4 },
{ 61152, 10, -4 },
{ 69888, 10, -4 },
{ 112162, 10, -4 },
{ 119065, 10, -4 },
{ 93239, 10, -4 },
{ 93239, 10, -4 },
{ 133814, 10, -4 },
{ 126912, 10, -4 },
{ 86088, 10, -4 },
{ 84888, 10, -4 },
{ 123358, 10, -4 },
{ 121088, 10, -4 },
{ 112619, 10, -4 },
{ 116088, 10, -4 },
{ 99888, 10, -4 },
{ 142988, 10, -4 },
{ 149188, 10, -4 },
{ 142988, 10, -4 },
{ 122619, 10, -4 },
{ 124888, 10, -4 },
{ 133358, 10, -4 },
{ 124188, 10, -4 },
{ 116088, 10, -4 }
},
y {
{ -1567, 10, -3 },
{ -1299, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ 1299, 10, -3 },
{ -433, 10, -3 },
{ 21651, 10, -4 },
{ 433, 10, -3 },
{ -21651, 10, -4 },
{ -67, 10, -3 },
{ 1433, 10, -3 },
{ 12377, 10, -4 },
{ -3717, 10, -4 },
{ 433, 10, -3 },
{ 933, 10, -3 },
{ -567, 10, -3 },
{ 21883, 10, -4 },
{ 433, 10, -3 },
{ -13222, 10, -4 },
{ -433, 10, -3 },
{ 1299, 10, -3 },
{ -1299, 10, -3 },
{ -433, 10, -3 },
{ 433, 10, -3 },
{ 1299, 10, -3 },
{ -1299, 10, -3 },
{ 21651, 10, -4 },
{ -433, 10, -3 },
{ 433, 10, -3 },
{ 1299, 10, -3 },
{ 30311, 10, -4 },
{ -21651, 10, -4 },
{ -30311, 10, -4 },
{ 21651, 10, -4 },
{ 30311, 10, -4 },
{ 1908, 10, -3 },
{ 1908, 10, -3 },
{ 15156, 10, -4 },
{ 8254, 10, -4 },
{ -377, 10, -3 },
{ 19956, 10, -4 },
{ 27776, 10, -4 },
{ 23809, 10, -4 },
{ -15148, 10, -4 },
{ -19116, 10, -4 },
{ -11296, 10, -4 },
{ -9699, 10, -4 },
{ -15111, 10, -4 },
{ -19096, 10, -4 },
{ 8315, 10, -4 },
{ 345, 10, -4 },
{ -1087, 10, -3 },
{ -6885, 10, -4 },
{ -9699, 10, -4 },
{ 2702, 10, -3 },
{ 123, 10, -3 },
{ 9699, 10, -4 },
{ 743, 10, -3 },
{ 7621, 10, -4 },
{ 3568, 10, -3 },
{ -27851, 10, -4 },
{ -21651, 10, -4 },
{ -15451, 10, -4 },
{ -27211, 10, -4 },
{ -3568, 10, -3 },
{ -33411, 10, -4 },
{ 21651, 10, -4 },
{ 3568, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
8,
8,
10,
12,
13,
18,
20,
25,
25,
27,
30,
31,
34
},
aid2 {
10,
12,
18,
21,
21,
23,
13,
14,
14,
20,
23,
27,
30,
31,
34,
35,
35
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 735, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 8
},
{
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 '00000371F07BB0000000000000000000000000000001600000003C58
8000000000005801F000001E00100000000C08C19E043FD097CC1000A803357774008280293702
A009D8A1B864D88868F2C0DDF1942508689602C8C9271C89809E80000000000200000000000000
040000000000000000'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 "N-[2-(dimethylamino)ethyl]-2-[2-[[4-(6,8-dimethyl-1-oxo-3,
4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]phenyl]-N-methyl-
acetamide"
},
{
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 "N-[2-(dimethylamino)ethyl]-2-[2-[[4-(6,8-dimethyl-1-oxo-3,
4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)-2-pyrimidinyl]amino]phenyl]-N-methyla
cetamide"
},
{
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 "N-[2-(dimethylamino)ethyl]-2-[2-[[4-(6,8-dimethyl-1
-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]phe
nyl]-N-methylacetamide"
},
{
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 "N-[2-(dimethylamino)ethyl]-2-[2-[[4-(6,8-dimethyl-1-oxo-3,
4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]phenyl]-N-methyla
cetamide"
},
{
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 "N-[2-(dimethylamino)ethyl]-2-[2-[[4-(6,8-dimethyl-1-oxidan
ylidene-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]phenyl]
-N-methyl-ethanamide"
},
{
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 "N-[2-(dimethylamino)ethyl]-2-[2-[[4-(1-keto-6,8-dimethyl-3
,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]phenyl]-N-methyl
-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H33N7O2/c1-17-23(18(2)33-13-12-27-25(35)24(17)
33)21-10-11-28-26(30-21)29-20-9-7-6-8-19(20)16-22(34)32(5)15-14-31(3)4/h6-11H,
12-16H2,1-5H3,(H,27,35)(H,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 "WSBZUZONJFHGOB-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 { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "475.26957332"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H33N7O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "475.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C(=O)NCCN2C(=C1C3=NC(=NC=C3)NC4=CC=CC=C4CC(=O)N(C)CC
N(C)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 "CC1=C2C(=O)NCCN2C(=C1C3=NC(=NC=C3)NC4=CC=CC=C4CC(=O)N(C)CC
N(C)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 { 954, 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 "475.26957332"
}
},
count {
heavy-atom 35,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}