PC-Compounds ::= {
{
id {
id cid 5139184
},
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
},
element {
o,
o,
o,
o,
o,
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,
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,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
13,
13,
13,
15,
15,
15,
17,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
28,
28,
28,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
36,
37,
37,
37
},
aid2 {
14,
16,
27,
28,
29,
36,
11,
13,
14,
14,
15,
16,
12,
18,
42,
11,
18,
29,
30,
59,
12,
16,
17,
38,
39,
19,
40,
41,
21,
43,
44,
20,
22,
45,
46,
23,
24,
47,
48,
49,
50,
51,
52,
25,
53,
26,
54,
27,
55,
27,
56,
29,
57,
58,
32,
33,
34,
35,
36,
34,
60,
35,
61,
62,
63,
37,
64,
65,
66
},
order {
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 1186, 10, -2 },
{ 1386, 10, -2 },
{ 1836, 10, -2 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 72764, 10, -4 },
{ 72764, 10, -4 },
{ 1386, 10, -2 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 786, 10, -2 },
{ 2866, 10, -3 },
{ 886, 10, -2 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 936, 10, -2 },
{ 936, 10, -2 },
{ 1036, 10, -2 },
{ 1036, 10, -2 },
{ 1086, 10, -2 },
{ 1236, 10, -2 },
{ 1336, 10, -2 },
{ 1486, 10, -2 },
{ 1686, 10, -2 },
{ 1536, 10, -2 },
{ 1536, 10, -2 },
{ 1636, 10, -2 },
{ 1636, 10, -2 },
{ 1786, 10, -2 },
{ 1836, 10, -2 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 7469, 10, -3 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 905, 10, -2 },
{ 905, 10, -2 },
{ 1067, 10, -2 },
{ 1067, 10, -2 },
{ 117773, 10, -4 },
{ 124676, 10, -4 },
{ 1355, 10, -2 },
{ 1505, 10, -2 },
{ 1505, 10, -2 },
{ 1667, 10, -2 },
{ 1667, 10, -2 },
{ 17823, 10, -3 },
{ 1867, 10, -2 },
{ 188969, 10, -4 }
},
y {
{ -25, 10, -2 },
{ 275, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ -116, 10, -3 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 15547, 10, -4 },
{ -547, 10, -4 },
{ -9821, 10, -4 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ -275, 10, -2 },
{ 175, 10, -2 },
{ 1616, 10, -3 },
{ -116, 10, -3 },
{ 1616, 10, -3 },
{ -116, 10, -3 },
{ 75, 10, -2 },
{ -116, 10, -3 },
{ -116, 10, -3 },
{ -9821, 10, -4 },
{ -9821, 10, -4 },
{ -18481, 10, -4 },
{ -116, 10, -3 },
{ -18481, 10, -4 },
{ -116, 10, -3 },
{ -9821, 10, -4 },
{ -18481, 10, -4 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ 2144, 10, -3 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ -275, 10, -2 },
{ -337, 10, -2 },
{ -275, 10, -2 },
{ 22869, 10, -4 },
{ 206, 10, -2 },
{ 12131, 10, -4 },
{ 2153, 10, -3 },
{ -653, 10, -3 },
{ 2153, 10, -3 },
{ -653, 10, -3 },
{ -3281, 10, -4 },
{ -7266, 10, -4 },
{ -1519, 10, -3 },
{ -2385, 10, -3 },
{ 4209, 10, -4 },
{ -2385, 10, -3 },
{ 4209, 10, -4 },
{ -21581, 10, -4 },
{ -2385, 10, -3 },
{ -15381, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
9,
9,
11,
12,
20,
20,
23,
24,
25,
26,
30,
30,
31,
31,
32,
33
},
aid2 {
11,
14,
14,
16,
12,
18,
11,
18,
12,
16,
23,
24,
25,
26,
27,
27,
32,
33,
34,
35,
34,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 837, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 10
},
{
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 "2021.10.14"
},
value binary '00000371E07BB8000000000000000000000000000001600000003C60
8000000000005801D000001E00100000000C0CE19F0633F697C99400A803A772740282882DA732
A0099921EE7CD88E6EBAC4FDBF9739A8ECD733D8E9E798D9829E28000000000000005000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8
-yl)phenoxy]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8
-yl)phenoxy]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8
-yl)phenoxy]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[2,6-bis(oxidanylidene)-1,3-dipropyl-7H-purin-8-yl]ph
enoxy]-N-(4-ethanoylphenyl)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(4-acetylphenyl)-2-[4-(2,6-diketo-1,3-dipropyl-7H-purin-
8-yl)phenoxy]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H29N5O5/c1-4-14-31-25-23(26(35)32(15-5-2)27(31
)36)29-24(30-25)19-8-12-21(13-9-19)37-16-22(34)28-20-10-6-18(7-11-20)17(3)33/h
6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZKUCFFYOQOJLGT-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 49, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "503.21686904"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H29N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "503.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NC4=C
C=C(C=C4)C(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NC4=C
C=C(C=C4)C(=O)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 125, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "503.21686904"
}
},
count {
heavy-atom 37,
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
}
}
}