PC-Compounds ::= {
{
id {
id cid 64627
},
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
},
element {
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,
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
17,
17,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
19,
20,
16,
17,
40,
16,
18,
18,
20,
21,
19,
20,
22,
8,
11,
12,
16,
13,
14,
27,
11,
13,
15,
28,
12,
14,
15,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
18,
19,
23,
41,
42,
24,
43,
44,
25,
45,
46,
26,
47,
48,
49,
50,
51,
52,
53,
54
},
order {
double,
double,
single,
single,
single,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 11,
top 13,
bottom 15,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 12,
top 14,
bottom 15,
below 29,
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
},
conformers {
{
x {
{ 75346, 10, -4 },
{ 71725, 10, -4 },
{ 53659, 10, -4 },
{ 44199, 10, -4 },
{ 57712, 10, -4 },
{ 73536, 10, -4 },
{ 36117, 10, -4 },
{ 28027, 10, -4 },
{ 41117, 10, -4 },
{ 2308, 10, -3 },
{ 44207, 10, -4 },
{ 33021, 10, -4 },
{ 31117, 10, -4 },
{ 2, 10, 0 },
{ 39265, 10, -4 },
{ 44207, 10, -4 },
{ 59523, 10, -4 },
{ 53645, 10, -4 },
{ 69468, 10, -4 },
{ 67658, 10, -4 },
{ 51835, 10, -4 },
{ 83481, 10, -4 },
{ 55902, 10, -4 },
{ 87548, 10, -4 },
{ 50024, 10, -4 },
{ 97493, 10, -4 },
{ 23006, 10, -4 },
{ 44761, 10, -4 },
{ 19436, 10, -4 },
{ 47307, 10, -4 },
{ 49871, 10, -4 },
{ 32364, 10, -4 },
{ 39083, 10, -4 },
{ 31765, 10, -4 },
{ 25053, 10, -4 },
{ 16889, 10, -4 },
{ 1434, 10, -3 },
{ 40765, 10, -4 },
{ 4545, 10, -3 },
{ 55565, 10, -4 },
{ 47528, 10, -4 },
{ 46694, 10, -4 },
{ 89497, 10, -4 },
{ 83048, 10, -4 },
{ 60209, 10, -4 },
{ 61042, 10, -4 },
{ 81532, 10, -4 },
{ 87981, 10, -4 },
{ 45008, 10, -4 },
{ 4638, 10, -3 },
{ 5504, 10, -3 },
{ 96845, 10, -4 },
{ 103659, 10, -4 },
{ 98141, 10, -4 }
},
y {
{ 15209, 10, -4 },
{ -19242, 10, -4 },
{ 16191, 10, -4 },
{ 317, 10, -3 },
{ -9062, 10, -4 },
{ -2017, 10, -4 },
{ 18989, 10, -4 },
{ 24867, 10, -4 },
{ 34377, 10, -4 },
{ 9551, 10, -4 },
{ 24867, 10, -4 },
{ 9543, 10, -4 },
{ 34377, 10, -4 },
{ 19003, 10, -4 },
{ 16757, 10, -4 },
{ 13111, 10, -4 },
{ 8164, 10, -4 },
{ 74, 10, -4 },
{ 7119, 10, -4 },
{ -10107, 10, -4 },
{ -17152, 10, -4 },
{ -3062, 10, -4 },
{ -26287, 10, -4 },
{ -12197, 10, -4 },
{ -34377, 10, -4 },
{ -13243, 10, -4 },
{ 28504, 10, -4 },
{ 39393, 10, -4 },
{ 4535, 10, -4 },
{ 19497, 10, -4 },
{ 27389, 10, -4 },
{ 3378, 10, -4 },
{ 8241, 10, -4 },
{ 40543, 10, -4 },
{ 35666, 10, -4 },
{ 24366, 10, -4 },
{ 16473, 10, -4 },
{ 10742, 10, -4 },
{ 1719, 10, -3 },
{ 22091, 10, -4 },
{ -12692, 10, -4 },
{ -20619, 10, -4 },
{ -1562, 10, -4 },
{ 3123, 10, -4 },
{ -30747, 10, -4 },
{ -2282, 10, -3 },
{ -13697, 10, -4 },
{ -18382, 10, -4 },
{ -30733, 10, -4 },
{ -39393, 10, -4 },
{ -38022, 10, -4 },
{ -19409, 10, -4 },
{ -13891, 10, -4 },
{ -7077, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
5,
5,
6,
6,
9,
10,
17,
17
},
aid2 {
16,
17,
16,
18,
18,
20,
19,
20,
15,
15,
18,
19
}
}
}
}
}
},
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 { 609, 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 3
},
{
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 1
},
{
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 5
},
{
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 '00000371E07BB0000000000000000000000000000001E30400003C60
80000000000058018000001E00100000000F08C1970403B017C99000A8010770740080802D8710
A0011101A8544080480A40C820140088080722C000611080C00F80000000000000000000040000
000001000008000000'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 "1,3-dipropyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2
,6-dione"
},
{
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 "1,3-dipropyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2
,6-dione"
},
{
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 "1,3-dipropyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-
7H-purine-2,6-dione"
},
{
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 "1,3-dipropyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2
,6-dione"
},
{
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 "1,3-dipropyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2
,6-dione"
},
{
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 "1,3-dipropyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2
,6-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)2
6)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PJBFVWGQFLYWCB-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 "356.22122615"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H28N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "356.5"
},
{
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)C34CC5CC(C3)CC4C5"
},
{
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)C34CC5CC(C3)CC4C5"
},
{
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 { 693, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "356.22122615"
}
},
count {
heavy-atom 26,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}