PC-Compounds ::= {
{
id {
id cid 5353788
},
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
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 4,
value -1
},
{
aid 6,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
16,
16,
16,
17,
17,
17
},
aid2 {
11,
12,
7,
14,
15,
16,
15,
6,
9,
10,
7,
13,
14,
15,
11,
18,
19,
12,
20,
21,
22,
23,
24,
25,
14,
26,
17,
27,
28,
29,
30,
31
},
order {
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
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 14,
right 15,
rtop 3,
rbottom 4,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 34499, 10, -4 },
{ 39499, 10, -4 },
{ 2181, 10, -3 },
{ 37634, 10, -4 },
{ 34499, 10, -4 },
{ 34499, 10, -4 },
{ 42589, 10, -4 },
{ 23621, 10, -4 },
{ 43159, 10, -4 },
{ 25839, 10, -4 },
{ 43159, 10, -4 },
{ 25839, 10, -4 },
{ 26409, 10, -4 },
{ 29499, 10, -4 },
{ 27688, 10, -4 },
{ 25878, 10, -4 },
{ 2, 10, 0 },
{ 4528, 10, -3 },
{ 49265, 10, -4 },
{ 19733, 10, -4 },
{ 23718, 10, -4 },
{ 49265, 10, -4 },
{ 4528, 10, -3 },
{ 23718, 10, -4 },
{ 19733, 10, -4 },
{ 20512, 10, -4 },
{ 30185, 10, -4 },
{ 31018, 10, -4 },
{ 14984, 10, -4 },
{ 16356, 10, -4 },
{ 25016, 10, -4 }
},
y {
{ 43965, 10, -4 },
{ -1424, 10, -4 },
{ -26739, 10, -4 },
{ -19694, 10, -4 },
{ 23965, 10, -4 },
{ 13965, 10, -4 },
{ 8087, 10, -4 },
{ -9514, 10, -4 },
{ 28965, 10, -4 },
{ 28965, 10, -4 },
{ 38965, 10, -4 },
{ 38965, 10, -4 },
{ 8087, 10, -4 },
{ -1424, 10, -4 },
{ -18649, 10, -4 },
{ -35875, 10, -4 },
{ -43965, 10, -4 },
{ 23139, 10, -4 },
{ 30042, 10, -4 },
{ 30042, 10, -4 },
{ 23139, 10, -4 },
{ 37888, 10, -4 },
{ 44791, 10, -4 },
{ 44791, 10, -4 },
{ 37888, 10, -4 },
{ 10003, 10, -4 },
{ -40335, 10, -4 },
{ -32408, 10, -4 },
{ -40321, 10, -4 },
{ -48981, 10, -4 },
{ -47609, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
6,
13
},
aid2 {
7,
14,
7,
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 { 27, 10, 1 }
},
{
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 7
},
{
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 4
},
{
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 '00000371C073B8000000000000000000000000000001600000002C00
00000000000000018000001E000C0000000000E182062E8C12000400AB001137540410040002D2
001000008B30001240000000000300000008009400000000000000000000000000000000000000
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 "(1E)-1-ethoxy-N-(3-morpholinooxadiazol-3-ium-5-yl)methanim
idate"
},
{
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 "(1E)-1-ethoxy-N-[3-(4-morpholinyl)-5-oxadiazol-3-iumyl]met
hanimidate"
},
{
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 "(1E)-1-ethoxy-N-(3-morpholin-4-yloxadiazol-3
-ium-5-yl)methanimidate"
},
{
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 "(1E)-1-ethoxy-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)meth
animidate"
},
{
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 "(1E)-1-ethoxy-N-(3-morpholin-4-yl-1,2,3-oxadiazol-3-ium-5-
yl)methanimidate"
},
{
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 "(1E)-1-ethoxy-N-(3-morpholinooxadiazol-3-ium-5-yl)formimid
ate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-1
5-6-4-12/h7H,2-6H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XLFWDASMENKTKL-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 { 22, 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 "242.10150494"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C9H14N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "242.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=NC1=C[N+](=NO1)N2CCOCC2)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCO/C(=N/C1=C[N+](=NO1)N2CCOCC2)/[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 { 87, 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 "242.10150494"
}
},
count {
heavy-atom 17,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}