PC-Compounds ::= {
{
id {
id cid 5706877
},
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,
o,
n,
n,
n,
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
},
charge {
{
aid 3,
value -1
},
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
7,
8,
8,
9,
10,
10,
11,
12,
12,
13,
13,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20
},
aid2 {
6,
9,
16,
20,
7,
7,
10,
14,
22,
11,
8,
9,
11,
12,
13,
15,
17,
14,
21,
16,
23,
24,
18,
25,
19,
26,
27,
28,
19,
30,
29,
31,
32,
33
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 9,
lbottom 21,
right 14,
rtop 24,
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 {
{ 55686, 10, -4 },
{ 2, 10, 0 },
{ 75366, 10, -4 },
{ 58424, 10, -4 },
{ 3732, 10, -3 },
{ 65468, 10, -4 },
{ 65856, 10, -4 },
{ 63776, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 70468, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 80413, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 40611, 10, -4 },
{ 31951, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 79765, 10, -4 },
{ 86579, 10, -4 },
{ 81061, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 }
},
y {
{ 33933, 10, -4 },
{ -26012, 10, -4 },
{ 7049, 10, -4 },
{ 3448, 10, -4 },
{ 3988, 10, -4 },
{ 36012, 10, -4 },
{ 10139, 10, -4 },
{ 1992, 10, -3 },
{ 23988, 10, -4 },
{ -6012, 10, -4 },
{ 27352, 10, -4 },
{ 18988, 10, -4 },
{ -11012, 10, -4 },
{ 8988, 10, -4 },
{ -11012, 10, -4 },
{ -21012, 10, -4 },
{ 26307, 10, -4 },
{ -21012, 10, -4 },
{ -26012, 10, -4 },
{ -36012, 10, -4 },
{ 22088, 10, -4 },
{ 7088, 10, -4 },
{ -7912, 10, -4 },
{ 5888, 10, -4 },
{ -7912, 10, -4 },
{ 20141, 10, -4 },
{ 25659, 10, -4 },
{ 32473, 10, -4 },
{ -32212, 10, -4 },
{ -24112, 10, -4 },
{ -36012, 10, -4 },
{ -42212, 10, -4 },
{ -36012, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
8,
8,
10,
10,
13,
15,
16,
18
},
aid2 {
6,
9,
11,
9,
11,
13,
15,
16,
18,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 358, 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 1
},
{
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 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 "2021.05.07"
},
value binary '00000371C07338000000000000000000000000000001600000003000
0000000000000001C000001E0014000000080CC1960632C692D04400A901A47643008208002532
002898A1BF7CDA0E663AC4B19B8431A866D0D948E9C79050030000000002000000000000000400
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 "3-methoxy-N-[(E)-2-(3-methyl-4-nitro-isoxazol-5-yl)vinyl]a
niline"
},
{
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 "3-methoxy-N-[(E)-2-(3-methyl-4-nitro-5-isoxazolyl)ethenyl]
aniline"
},
{
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 "3-methoxy-N-[(E)-2-(3-methyl-4-nitro-1,2-oxa
zol-5-yl)ethenyl]aniline"
},
{
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 "3-methoxy-N-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethen
yl]aniline"
},
{
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 "3-methoxy-N-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethen
yl]aniline"
},
{
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 "(3-methoxyphenyl)-[(E)-2-(3-methyl-4-nitro-isoxazol-5-yl)v
inyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H13N3O4/c1-9-13(16(17)18)12(20-15-9)6-7-14-10-
4-3-5-11(8-10)19-2/h3-8,14H,1-2H3/b7-6+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PHDPDISOBZPHKI-VOTSOKGWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "275.09060590"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H13N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "275.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NOC(=C1[N+](=O)[O-])C=CNC2=CC(=CC=C2)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NOC(=C1[N+](=O)[O-])/C=C/NC2=CC(=CC=C2)OC"
},
{
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 { 931, 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 "275.09060590"
}
},
count {
heavy-atom 20,
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
}
}
}