PC-Compounds ::= {
{
id {
id cid 56642949
},
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
},
element {
o,
o,
o,
n,
n,
n,
n,
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 2,
value -1
},
{
aid 5,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
14,
14,
15,
16,
16,
16,
17,
17,
17
},
aid2 {
4,
32,
5,
7,
33,
8,
11,
13,
14,
13,
15,
12,
9,
10,
12,
18,
19,
20,
21,
22,
23,
13,
24,
25,
15,
16,
17,
26,
27,
28,
29,
30,
31
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 3,
right 12,
rtop 8,
rbottom 25,
parity same,
type planar
},
planar {
left 11,
ltop 4,
lbottom 24,
right 13,
rtop 6,
rbottom 5,
parity opposite,
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,
32,
33
},
conformers {
{
x {
{ 60554, 10, -4 },
{ 37601, 10, -4 },
{ 98596, 10, -4 },
{ 62633, 10, -4 },
{ 37601, 10, -4 },
{ 42601, 10, -4 },
{ 89086, 10, -4 },
{ 72144, 10, -4 },
{ 75234, 10, -4 },
{ 69053, 10, -4 },
{ 55202, 10, -4 },
{ 81654, 10, -4 },
{ 45691, 10, -4 },
{ 29511, 10, -4 },
{ 32601, 10, -4 },
{ 2, 10, 0 },
{ 26723, 10, -4 },
{ 69337, 10, -4 },
{ 7715, 10, -3 },
{ 8113, 10, -3 },
{ 7495, 10, -3 },
{ 67137, 10, -4 },
{ 63157, 10, -4 },
{ 5649, 10, -3 },
{ 82943, 10, -4 },
{ 21916, 10, -4 },
{ 14103, 10, -4 },
{ 18084, 10, -4 },
{ 21707, 10, -4 },
{ 23079, 10, -4 },
{ 31739, 10, -4 },
{ 65161, 10, -4 },
{ 103204, 10, -4 }
},
y {
{ -12521, 10, -4 },
{ 16739, 10, -4 },
{ -16, 10, -3 },
{ -274, 10, -3 },
{ 6739, 10, -4 },
{ -8649, 10, -4 },
{ -3251, 10, -4 },
{ 35, 10, -3 },
{ -916, 10, -3 },
{ 9861, 10, -4 },
{ 3952, 10, -4 },
{ 3441, 10, -4 },
{ 861, 10, -4 },
{ 861, 10, -4 },
{ -8649, 10, -4 },
{ 3952, 10, -4 },
{ -16739, 10, -4 },
{ -11076, 10, -4 },
{ -15057, 10, -4 },
{ -7244, 10, -4 },
{ 11777, 10, -4 },
{ 15758, 10, -4 },
{ 7945, 10, -4 },
{ 10016, 10, -4 },
{ 9505, 10, -4 },
{ 9848, 10, -4 },
{ 5868, 10, -4 },
{ -1945, 10, -4 },
{ -13095, 10, -4 },
{ -21755, 10, -4 },
{ -20384, 10, -4 },
{ -1667, 10, -3 },
{ -4309, 10, -4 }
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 435, 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 "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E073B0000000000000000000000000000001000000000000
00000000000000000000001C00040800000C88C10004030002100000A001102744000000000002
002000003800000000000000000000000000000000000000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1E)-2-[[(E)-(4,5-dimethyl-1-oxido-imidazol-1-ium-2-yliden
e)methyl]-hydroxy-amino]-2-methyl-propanal oxime"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1E)-2-[[(E)-(4,5-dimethyl-1-oxido-2-imidazol-1-iumylidene
)methyl]-hydroxyamino]-2-methylpropanal oxime"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(E)-(4,5-dimethyl-1-oxidoimidazol-1-ium-2
-ylidene)methyl]-N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]hydr
oxylamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(E)-(4,5-dimethyl-1-oxidoimidazol-1-ium-2-ylidene)methy
l]-N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]hydroxylamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(E)-(4,5-dimethyl-1-oxidanidyl-imidazol-1-ium-2-ylidene
)methyl]-N-[(1E)-1-hydroxyimino-2-methyl-propan-2-yl]hydroxylamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1E)-2-[[(E)-(4,5-dimethyl-1-oxido-imidazol-1-ium-2-yliden
e)methyl]-hydroxy-amino]-2-methyl-propionaldoxime"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H16N4O3/c1-7-8(2)14(17)9(12-7)5-13(16)10(3,4)6
-11-15/h5-6,15-16H,1-4H3/b9-5+,11-6+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HJYGMZBOFJUSAX-MPEOSAONSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -8, 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 "240.12224039"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H16N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "240.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NC(=CN(C(C)(C)C=NO)O)[N+](=C1C)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=N/C(=C\N(C(C)(C)/C=N/O)O)/[N+](=C1C)[O-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 972, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "240.12224039"
}
},
count {
heavy-atom 17,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}