PC-Compounds ::= {
{
id {
id cid 9843669
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
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
},
charge {
{
aid 5,
value -1
},
{
aid 7,
value -1
},
{
aid 9,
value 1
},
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
25,
25,
26,
26,
27,
28
},
aid2 {
16,
19,
15,
20,
9,
17,
10,
18,
9,
9,
10,
10,
14,
24,
42,
13,
24,
28,
43,
44,
16,
17,
29,
18,
30,
19,
31,
20,
32,
33,
34,
35,
36,
22,
23,
24,
25,
28,
26,
37,
27,
38,
27,
39,
40,
41
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 2,
top 16,
bottom 17,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 15,
bottom 18,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 19,
bottom 15,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 16,
bottom 20,
below 32,
parity clockwise,
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
},
conformers {
{
x {
{ 19563, 10, -4 },
{ 38536, 10, -4 },
{ 16473, 10, -4 },
{ 41642, 10, -4 },
{ 3601, 10, -4 },
{ 0, 10, 0 },
{ 54534, 10, -4 },
{ 58106, 10, -4 },
{ 6691, 10, -4 },
{ 51427, 10, -4 },
{ 38047, 10, -4 },
{ 46707, 10, -4 },
{ 46707, 10, -4 },
{ 46707, 10, -4 },
{ 29074, 10, -4 },
{ 29074, 10, -4 },
{ 19563, 10, -4 },
{ 38536, 10, -4 },
{ 13685, 10, -4 },
{ 44372, 10, -4 },
{ 29387, 10, -4 },
{ 29387, 10, -4 },
{ 20447, 10, -4 },
{ 38047, 10, -4 },
{ 20447, 10, -4 },
{ 11387, 10, -4 },
{ 11387, 10, -4 },
{ 38047, 10, -4 },
{ 29085, 10, -4 },
{ 29085, 10, -4 },
{ 13439, 10, -4 },
{ 44661, 10, -4 },
{ 9078, 10, -4 },
{ 9078, 10, -4 },
{ 4898, 10, -3 },
{ 4898, 10, -3 },
{ 20519, 10, -4 },
{ 20519, 10, -4 },
{ 6029, 10, -4 },
{ 6029, 10, -4 },
{ 38047, 10, -4 },
{ 32678, 10, -4 },
{ 46707, 10, -4 },
{ 52077, 10, -4 }
},
y {
{ 37281, 10, -4 },
{ 21143, 10, -4 },
{ 1159, 10, -3 },
{ 46743, 10, -4 },
{ 0, 10, 0 },
{ 16942, 10, -4 },
{ 5831, 10, -3 },
{ 41362, 10, -4 },
{ 9511, 10, -4 },
{ 48805, 10, -4 },
{ 89633, 10, -4 },
{ 104633, 10, -4 },
{ 114633, 10, -4 },
{ 84633, 10, -4 },
{ 2419, 10, -3 },
{ 3419, 10, -3 },
{ 211, 10, -2 },
{ 37238, 10, -4 },
{ 2919, 10, -3 },
{ 2919, 10, -3 },
{ 104633, 10, -4 },
{ 114633, 10, -4 },
{ 99287, 10, -4 },
{ 99633, 10, -4 },
{ 11998, 10, -3 },
{ 104425, 10, -4 },
{ 114841, 10, -4 },
{ 119633, 10, -4 },
{ 1569, 10, -3 },
{ 4269, 10, -3 },
{ 2013, 10, -3 },
{ 382, 10, -2 },
{ 33339, 10, -4 },
{ 25042, 10, -4 },
{ 25043, 10, -4 },
{ 33338, 10, -4 },
{ 93087, 10, -4 },
{ 12618, 10, -3 },
{ 101304, 10, -4 },
{ 117962, 10, -4 },
{ 125833, 10, -4 },
{ 86533, 10, -4 },
{ 78433, 10, -4 },
{ 87733, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
15,
16,
17,
18,
21,
21,
21,
22,
22,
23,
25,
26
},
aid2 {
13,
24,
28,
29,
30,
3,
4,
22,
23,
24,
25,
28,
26,
27,
27
}
}
}
}
}
},
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 { 418, 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 12
},
{
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 3
},
{
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 '00000371E073BC000000000000000000000000000001224000003C40
00000000120000B1F000001E001C0000000C14E19A063DB0D0624400A302326761009204022080
021CB8202044980920A280919182A0007588000AC807D0E0840E80000000001000000000000000
200000000000000000'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 "[(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,
2-b]furan-6-yl] nitrate;phthalazin-1-ylhydrazine"
},
{
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 "nitric acid
[(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]
ester;1-phthalazinylhydrazine"
},
{
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 "[(3S,3aS,6R,6aS)
-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]
nitrate;phthalazin-1-ylhydrazine"
},
{
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 "[(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,
2-b]furan-6-yl] nitrate;phthalazin-1-ylhydrazine"
},
{
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 "[(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,
2-b]furan-6-yl] nitrate;phthalazin-1-yldiazane"
},
{
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 "nitric acid
[(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]
ester;phthalazin-1-ylhydrazine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C8H8N4.C6H8N2O8/c9-11-8-7-4-2-1-3-6(7)5-10-12-8;9
-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h1-5H,9H2,(H,11,12);3-6H,1-2H2/t;3-,
4+,5-,6-/m.1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OZBANJXCYJABLH-VCDGYCQFSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.10296149"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H16N6O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O[N+](=O)[O-].C1=CC=C2C(=C1
)C=NN=C2NN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[
O-].C1=CC=C2C(=C1)C=NN=C2NN"
},
{
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 { 192, 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 "396.10296149"
}
},
count {
heavy-atom 28,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}