PC-Compounds ::= {
{
id {
id cid 24979313
},
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
},
element {
o,
o,
o,
o,
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,
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,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
17,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
24,
24,
24,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
32,
32
},
aid2 {
13,
26,
16,
23,
25,
26,
10,
15,
16,
18,
19,
25,
23,
25,
52,
18,
56,
57,
11,
33,
34,
12,
35,
36,
20,
21,
37,
14,
17,
38,
16,
39,
40,
18,
23,
22,
27,
24,
41,
42,
43,
44,
45,
46,
47,
48,
26,
29,
28,
49,
50,
30,
51,
32,
53,
54,
31,
55,
31,
58,
59,
60,
61,
62
},
order {
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 14,
bottom 17,
below 38,
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
},
conformers {
{
x {
{ 52619, 10, -4 },
{ 66353, 10, -4 },
{ 76138, 10, -4 },
{ 101921, 10, -4 },
{ 49889, 10, -4 },
{ 62781, 10, -4 },
{ 85458, 10, -4 },
{ 8903, 10, -3 },
{ 68994, 10, -4 },
{ 56103, 10, -4 },
{ 46318, 10, -4 },
{ 39639, 10, -4 },
{ 46783, 10, -4 },
{ 49889, 10, -4 },
{ 72566, 10, -4 },
{ 59674, 10, -4 },
{ 3732, 10, -3 },
{ 75673, 10, -4 },
{ 88564, 10, -4 },
{ 29854, 10, -4 },
{ 42746, 10, -4 },
{ 3732, 10, -3 },
{ 79244, 10, -4 },
{ 98349, 10, -4 },
{ 92136, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 101456, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 111241, 10, -4 },
{ 61366, 10, -4 },
{ 5379, 10, -3 },
{ 41054, 10, -4 },
{ 4863, 10, -3 },
{ 35498, 10, -4 },
{ 52908, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 88359, 10, -4 },
{ 82426, 10, -4 },
{ 28575, 10, -4 },
{ 23787, 10, -4 },
{ 31133, 10, -4 },
{ 48639, 10, -4 },
{ 44672, 10, -4 },
{ 36852, 10, -4 },
{ 98555, 10, -4 },
{ 104488, 10, -4 },
{ 2866, 10, -3 },
{ 9317, 10, -3 },
{ 10125, 10, -3 },
{ 95318, 10, -4 },
{ 2866, 10, -3 },
{ 7092, 10, -3 },
{ 62928, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 11252, 10, -3 },
{ 117308, 10, -4 },
{ 109963, 10, -4 }
},
y {
{ -24166, 10, -4 },
{ -11994, 10, -4 },
{ -9932, 10, -4 },
{ 13203, 10, -4 },
{ -41718, 10, -4 },
{ 4954, 10, -4 },
{ 18584, 10, -4 },
{ 1635, 10, -4 },
{ 23965, 10, -4 },
{ 12397, 10, -4 },
{ 10335, 10, -4 },
{ 17778, 10, -4 },
{ -16119, 10, -4 },
{ -6613, 10, -4 },
{ 7016, 10, -4 },
{ -4551, 10, -4 },
{ -19166, 10, -4 },
{ 16521, 10, -4 },
{ 28089, 10, -4 },
{ 15716, 10, -4 },
{ 27283, 10, -4 },
{ -29166, 10, -4 },
{ -427, 10, -4 },
{ 30151, 10, -4 },
{ 11141, 10, -4 },
{ -32213, 10, -4 },
{ -14166, 10, -4 },
{ 39656, 10, -4 },
{ -34166, 10, -4 },
{ -19166, 10, -4 },
{ -29166, 10, -4 },
{ 41718, 10, -4 },
{ 15674, 10, -4 },
{ 1815, 10, -3 },
{ 7058, 10, -4 },
{ 4582, 10, -4 },
{ 22393, 10, -4 },
{ -15157, 10, -4 },
{ -417, 10, -4 },
{ -574, 10, -3 },
{ 34285, 10, -4 },
{ 28962, 10, -4 },
{ 21782, 10, -4 },
{ 14437, 10, -4 },
{ 9649, 10, -4 },
{ 25357, 10, -4 },
{ 33176, 10, -4 },
{ 29209, 10, -4 },
{ 23954, 10, -4 },
{ 29278, 10, -4 },
{ -7966, 10, -4 },
{ -2979, 10, -4 },
{ 45853, 10, -4 },
{ 4053, 10, -3 },
{ -40366, 10, -4 },
{ 29858, 10, -4 },
{ 22686, 10, -4 },
{ -16066, 10, -4 },
{ -32266, 10, -4 },
{ 35652, 10, -4 },
{ 42997, 10, -4 },
{ 47785, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
13,
15,
15,
17,
17,
22,
27,
29,
30
},
aid2 {
18,
25,
23,
25,
14,
18,
23,
22,
27,
29,
30,
31,
31
}
}
}
}
}
},
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 { 793, 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 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 '00000371E07BB8000000000000000000000000000001200000003040
00000000000048010000001E00100000000D1CE19806330883C00400880225D258008200002400
000888018808C888663680B5389631002EE72388A9C79AC8A08E80000000001000000000000000
200000000000000000'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-(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-N-isopentyl-2
-(3-oxo-1H-isobenzofuran-1-yl)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-(6-amino-1-butyl-2,4-dioxo-5-pyrimidinyl)-N-(3-methylbut
yl)-2-(3-oxo-1H-isobenzofuran-1-yl)acetamide"
},
{
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-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide"
},
{
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-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbut
yl)-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide"
},
{
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-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-
N-(3-methylbutyl)-2-(3-oxidanylidene-1H-2-benzofuran-1-yl)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-(6-amino-1-butyl-2,4-diketo-pyrimidin-5-yl)-N-isoamyl-2-
phthalidyl-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/C23H30N4O5/c1-4-5-11-27-20(24)19(21(29)25-23(27)3
1)26(12-10-14(2)3)18(28)13-17-15-8-6-7-9-16(15)22(30)32-17/h6-9,14,17H,4-5,10-
13,24H2,1-3H3,(H,25,29,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BIOYOQZOHLVKRT-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 { 23, 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 "442.22162007"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H30N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN1C(=C(C(=O)NC1=O)N(CCC(C)C)C(=O)CC2C3=CC=CC=C3C(=O)O2
)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN1C(=C(C(=O)NC1=O)N(CCC(C)C)C(=O)CC2C3=CC=CC=C3C(=O)O2
)N"
},
{
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 { 122, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.22162007"
}
},
count {
heavy-atom 32,
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
}
}
}