PC-Compounds ::= {
{
id {
id cid 9889323
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value -1
},
{
aid 2,
value -1
},
{
aid 5,
value -1
},
{
aid 6,
value -1
},
{
aid 9,
value -1
},
{
aid 10,
value -1
},
{
aid 19,
value 1
},
{
aid 20,
value 1
},
{
aid 21,
value 1
},
{
aid 22,
value 1
},
{
aid 23,
value 1
},
{
aid 24,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
25,
25,
26,
26,
27,
28,
29,
29,
30
},
aid2 {
19,
20,
19,
20,
21,
22,
21,
22,
23,
24,
23,
24,
19,
25,
27,
20,
26,
28,
21,
25,
29,
22,
26,
30,
23,
27,
30,
24,
28,
29,
28,
31,
27,
32,
33,
34,
30,
35,
36
},
order {
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
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
}
},
stereo {
tetrahedral {
center 25,
above 13,
top 15,
bottom 28,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 14,
top 16,
bottom 27,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 13,
top 17,
bottom 26,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 14,
top 18,
bottom 25,
below 34,
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
},
conformers {
{
x {
{ 79906, 10, -4 },
{ 38734, 10, -4 },
{ 69564, 10, -4 },
{ 28716, 10, -4 },
{ 8838, 10, -3 },
{ 2, 10, 0 },
{ 83387, 10, -4 },
{ 25352, 10, -4 },
{ 51843, 10, -4 },
{ 57301, 10, -4 },
{ 65855, 10, -4 },
{ 43071, 10, -4 },
{ 62702, 10, -4 },
{ 45961, 10, -4 },
{ 7152, 10, -3 },
{ 36942, 10, -4 },
{ 50032, 10, -4 },
{ 58737, 10, -4 },
{ 70724, 10, -4 },
{ 37804, 10, -4 },
{ 81096, 10, -4 },
{ 27431, 10, -4 },
{ 5591, 10, -3 },
{ 53036, 10, -4 },
{ 63871, 10, -4 },
{ 45032, 10, -4 },
{ 53122, 10, -4 },
{ 55444, 10, -4 },
{ 68426, 10, -4 },
{ 40032, 10, -4 },
{ 69278, 10, -4 },
{ 39639, 10, -4 },
{ 57698, 10, -4 },
{ 50888, 10, -4 },
{ 7207, 10, -3 },
{ 36388, 10, -4 }
},
y {
{ 802, 10, -3 },
{ -21893, 10, -4 },
{ 21914, 10, -4 },
{ -7764, 10, -4 },
{ -14256, 10, -4 },
{ 13701, 10, -4 },
{ 2329, 10, -4 },
{ -2772, 10, -4 },
{ 36836, 10, -4 },
{ -36836, 10, -4 },
{ 26656, 10, -4 },
{ -26962, 10, -4 },
{ 6011, 10, -4 },
{ -6153, 10, -4 },
{ -10288, 10, -4 },
{ 101, 10, -2 },
{ 19611, 10, -4 },
{ -19575, 10, -4 },
{ 11982, 10, -4 },
{ -11937, 10, -4 },
{ -7405, 10, -4 },
{ 701, 10, -3 },
{ 27701, 10, -4 },
{ -27791, 10, -4 },
{ -434, 10, -3 },
{ 4222, 10, -4 },
{ 101, 10, -2 },
{ -10462, 10, -4 },
{ -1947, 10, -3 },
{ 19611, 10, -4 },
{ -1307, 10, -4 },
{ 1164, 10, -4 },
{ 14284, 10, -4 },
{ -14668, 10, -4 },
{ -24486, 10, -4 },
{ 24627, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy
},
aid1 {
25,
26,
27,
28
},
aid2 {
15,
16,
13,
14
}
}
}
}
}
},
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 { 749, 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 18
},
{
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 0
},
{
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 0
},
{
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 '000003718063FC00000000000000000000000000000162C000002C00
0000058B000000000000001C000C0000000000C100040100020040000100000001000000000000
001400000800008040000000001000000800028000000000000000000000000000000000000000
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 "2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5
.0.03,11.05,9]dodecane"
},
{
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 "2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5
.0.03,11.05,9]dodecane"
},
{
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 "2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5
.0.03,11.05,9]dodecane"
},
{
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 "2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5
.0.03,11.05,9]dodecane"
},
{
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 "2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5
.0.03,11.05,9]dodecane"
},
{
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 "2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5
.0.03,11.05,9]dodecane"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C6H6N12O12/c19-13(20)7-1-2-8(14(21)22)5(7)6-9(15(
23)24)3(11(1)17(27)28)4(10(6)16(25)26)12(2)18(29)30/h1-6H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NDYLCHGXSQOGMS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "438.02281367"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C6H6N12O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "438.19"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C12C3N(C4C(N3[N+](=O)[O-])N(C(N1[N+](=O)[O-])C(N2[N+](=O)[
O-])N4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C12C3N(C4C(N3[N+](=O)[O-])N(C(N1[N+](=O)[O-])C(N2[N+](=O)[
O-])N4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]"
},
{
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 { 294, 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 "438.02281367"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}