PC-Compounds ::= {
{
id {
id cid 5359375
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21
},
element {
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value -1
},
{
aid 5,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
7,
7,
7,
7,
8,
8,
9,
9,
9,
11,
12
},
aid2 {
10,
21,
10,
11,
8,
18,
19,
6,
12,
8,
9,
13,
14,
10,
15,
11,
16,
17,
12,
20
},
order {
single,
single,
double,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 7,
bottom 10,
below 15,
parity clockwise,
type tetrahedral
},
planar {
left 11,
ltop 3,
lbottom 9,
right 12,
rtop 5,
rbottom 20,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 4269, 10, -3 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 2866, 10, -3 },
{ 3403, 10, -3 },
{ 2, 10, 0 },
{ 6538, 10, -3 }
},
y {
{ 175, 10, -2 },
{ 325, 10, -2 },
{ -125, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ -325, 10, -2 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 225, 10, -2 },
{ -75, 10, -2 },
{ -125, 10, -2 },
{ 1674, 10, -4 },
{ 8577, 10, -4 },
{ 237, 10, -2 },
{ 8326, 10, -4 },
{ 1423, 10, -4 },
{ 194, 10, -2 },
{ 287, 10, -2 },
{ -94, 10, -2 },
{ 206, 10, -2 }
},
style {
annotation {
wedge-down
},
aid1 {
8
},
aid2 {
4
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 24, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C06330000000000000000000000000000000000000000000
00000000000000000000001E0018080000082CC18004000800400200880000D648000000002000
00000081800008020012008100004000049000000000A824000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z,5S)-5-amino-1-diazonio-6-hydroxy-6-oxo-hex-1-en-2-olate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z,5S)-5-amino-1-diazonio-6-hydroxy-6-oxo-1-hexen-2-olate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z,5S)-5-amino-1-diazonio-6-hydroxy-6-oxohex
-1-en-2-olate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z,5S)-5-amino-1-diazonio-6-hydroxy-6-oxohex-1-en-2-olate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z,5S)-5-azanyl-1-diazonio-6-oxidanyl-6-oxidanylidene-hex-
1-en-2-olate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z,5S)-5-amino-1-diazonio-6-hydroxy-6-keto-hex-1-en-2-olate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H
2,(H-,10,11,12)/b4-3-/t5-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MKZFABOMIIHLIT-XUELKZDXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -15, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "171.06439116"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C6H9N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "171.15"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(CC(=C[N+]#N)[O-])C(C(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(C/C(=C/[N+]#N)/[O-])[C@@H](C(=O)O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 115, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "171.06439116"
}
},
count {
heavy-atom 12,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}