PC-Compounds ::= {
{
id {
id cid 5411262
},
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
},
element {
o,
o,
n,
n,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20
},
aid2 {
9,
11,
17,
7,
11,
24,
18,
35,
36,
6,
13,
14,
21,
8,
10,
8,
9,
22,
12,
12,
23,
15,
25,
26,
27,
28,
29,
30,
31,
16,
17,
18,
32,
19,
20,
20,
33,
34
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 11,
ltop 1,
lbottom 3,
right 15,
rtop 16,
rbottom 17,
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,
32,
33,
34,
35,
36
},
conformers {
{
x {
{ 64103, 10, -4 },
{ 79939, 10, -4 },
{ 64103, 10, -4 },
{ 99939, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 69939, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 79939, 10, -4 },
{ 84939, 10, -4 },
{ 84939, 10, -4 },
{ 94939, 10, -4 },
{ 94939, 10, -4 },
{ 99939, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 66029, 10, -4 },
{ 45981, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 81839, 10, -4 },
{ 98039, 10, -4 },
{ 106139, 10, -4 },
{ 106139, 10, -4 },
{ 96839, 10, -4 }
},
y {
{ -6702, 10, -4 },
{ 18665, 10, -4 },
{ 9392, 10, -4 },
{ -15976, 10, -4 },
{ 11345, 10, -4 },
{ 6345, 10, -4 },
{ 6345, 10, -4 },
{ 11345, 10, -4 },
{ -3655, 10, -4 },
{ -3655, 10, -4 },
{ 1345, 10, -4 },
{ -8655, 10, -4 },
{ 6345, 10, -4 },
{ 21345, 10, -4 },
{ 1345, 10, -4 },
{ -7315, 10, -4 },
{ 10005, 10, -4 },
{ -7315, 10, -4 },
{ 10005, 10, -4 },
{ 1345, 10, -4 },
{ 5145, 10, -4 },
{ 17545, 10, -4 },
{ -6755, 10, -4 },
{ 15286, 10, -4 },
{ -14855, 10, -4 },
{ 11714, 10, -4 },
{ 3245, 10, -4 },
{ 976, 10, -4 },
{ 21345, 10, -4 },
{ 27545, 10, -4 },
{ 21345, 10, -4 },
{ -12685, 10, -4 },
{ 15374, 10, -4 },
{ 1345, 10, -4 },
{ -15976, 10, -4 },
{ -21345, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
9,
10
},
aid2 {
8,
10,
8,
9,
12,
12
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 517, 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 4
},
{
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 1
},
{
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 '00000371E07B30000000000000000000000000000001600000003040
00000000000058010000001E00100000000D0C81980032C682C004008802A45240008208002122
00088801076CC90E2622C4B19B8D302864D01158E9C790C0D00EA0000040000010004000008000
002000000000000000'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 "(6E)-4-amino-6-(5-isopropyl-3H-1,3-benzoxazol-2-ylidene)cy
clohexa-2,4-dien-1-one"
},
{
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 "(6E)-4-amino-6-(5-propan-2-yl-3H-1,3-benzoxazol-2-ylidene)
-1-cyclohexa-2,4-dienone"
},
{
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 "(6E)-4-amino-6-(5-propan-2-yl-3H-1,3-benzoxa
zol-2-ylidene)cyclohexa-2,4-dien-1-one"
},
{
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 "(6E)-4-amino-6-(5-propan-2-yl-3H-1,3-benzoxazol-2-ylidene)
cyclohexa-2,4-dien-1-one"
},
{
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 "(6E)-4-azanyl-6-(5-propan-2-yl-3H-1,3-benzoxazol-2-ylidene
)cyclohexa-2,4-dien-1-one"
},
{
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 "(6E)-4-amino-6-(5-isopropyl-3H-1,3-benzoxazol-2-ylidene)cy
clohexa-2,4-dien-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H16N2O2/c1-9(2)10-3-6-15-13(7-10)18-16(20-15)1
2-8-11(17)4-5-14(12)19/h3-9,18H,17H2,1-2H3/b16-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MTJGEAVXNCDSLK-FOWTUZBSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "268.121177757"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H16N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "268.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=CC2=C(C=C1)OC(=C3C=C(C=CC3=O)N)N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=CC2=C(C=C1)O/C(=C/3\C=C(C=CC3=O)N)/N2"
},
{
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 { 644, 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 "268.121177757"
}
},
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
}
}
}