PC-Compounds ::= {
{
id {
id cid 5408882
},
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,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
7,
7,
7,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
16,
17,
18,
18,
19
},
aid2 {
6,
8,
15,
5,
8,
21,
17,
32,
33,
6,
9,
12,
9,
10,
13,
11,
20,
16,
22,
23,
14,
15,
13,
24,
25,
17,
26,
18,
27,
28,
29,
19,
19,
30,
31
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 8,
ltop 1,
lbottom 3,
right 11,
rtop 14,
rbottom 15,
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
},
conformers {
{
x {
{ 64103, 10, -4 },
{ 79939, 10, -4 },
{ 64103, 10, -4 },
{ 99939, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 69939, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 79939, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 84939, 10, -4 },
{ 84939, 10, -4 },
{ 2, 10, 0 },
{ 94939, 10, -4 },
{ 94939, 10, -4 },
{ 99939, 10, -4 },
{ 45981, 10, -4 },
{ 66029, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 81839, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 98039, 10, -4 },
{ 106139, 10, -4 },
{ 106139, 10, -4 },
{ 96839, 10, -4 }
},
y {
{ -5363, 10, -4 },
{ 20005, 10, -4 },
{ 10732, 10, -4 },
{ -14636, 10, -4 },
{ 7685, 10, -4 },
{ -2315, 10, -4 },
{ 7685, 10, -4 },
{ 2685, 10, -4 },
{ 12685, 10, -4 },
{ 12685, 10, -4 },
{ 2685, 10, -4 },
{ -7315, 10, -4 },
{ -2315, 10, -4 },
{ -5976, 10, -4 },
{ 11345, 10, -4 },
{ 7685, 10, -4 },
{ -5976, 10, -4 },
{ 11345, 10, -4 },
{ 2685, 10, -4 },
{ 18885, 10, -4 },
{ 16625, 10, -4 },
{ 17434, 10, -4 },
{ 17434, 10, -4 },
{ -13515, 10, -4 },
{ -5415, 10, -4 },
{ -11345, 10, -4 },
{ 13054, 10, -4 },
{ 4585, 10, -4 },
{ 2315, 10, -4 },
{ 16714, 10, -4 },
{ 2685, 10, -4 },
{ -14636, 10, -4 },
{ -20005, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
7,
7,
12
},
aid2 {
6,
9,
12,
9,
13,
13
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 49, 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 "2021.05.07"
},
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 '00000371C07330000000000000000000000000000001600000003040
00000000000058010000001E00100000000C0C81980032C682C004008802A45240008208002122
00088801076CC90E2622C4B19B8D302864D01158E9C790C0800E20000040000010004000008000
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-ethyl-3H-1,3-benzoxazol-2-ylidene)cycloh
exa-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-ethyl-3H-1,3-benzoxazol-2-ylidene)-1-cyc
lohexa-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-ethyl-3H-1,3-benzoxazol-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-ethyl-3H-1,3-benzoxazol-2-ylidene)cycloh
exa-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-ethyl-3H-1,3-benzoxazol-2-ylidene)cyclo
hexa-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-ethyl-3H-1,3-benzoxazol-2-ylidene)cycloh
exa-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/C15H14N2O2/c1-2-9-3-6-14-12(7-9)17-15(19-14)11-8-
10(16)4-5-13(11)18/h3-8,17H,2,16H2,1H3/b15-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OSQZHOZDLNPIJE-RVDMUPIBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "254.105527694"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H14N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "254.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=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 "CCC1=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 "254.105527694"
}
},
count {
heavy-atom 19,
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
}
}
}