PC-Compounds ::= {
{
id {
id cid 5751386
},
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,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
element {
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
10,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
26,
27,
27,
28,
29,
29,
29
},
aid2 {
8,
9,
18,
26,
29,
24,
7,
9,
30,
17,
22,
42,
8,
11,
14,
12,
11,
13,
15,
31,
16,
18,
19,
32,
33,
15,
34,
35,
17,
36,
20,
21,
37,
38,
39,
21,
40,
41,
23,
43,
24,
25,
26,
27,
44,
28,
28,
45,
46,
47,
48,
49
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 1,
lbottom 5,
right 12,
rtop 16,
rbottom 18,
parity same,
type planar
},
planar {
left 22,
ltop 6,
lbottom 43,
right 23,
rtop 25,
rbottom 24,
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,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
conformers {
{
x {
{ 64103, 10, -4 },
{ 79939, 10, -4 },
{ 139939, 10, -4 },
{ 129939, 10, -4 },
{ 64103, 10, -4 },
{ 99939, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 69939, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 79939, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 84939, 10, -4 },
{ 94939, 10, -4 },
{ 84939, 10, -4 },
{ 2, 10, 0 },
{ 99939, 10, -4 },
{ 94939, 10, -4 },
{ 109939, 10, -4 },
{ 114939, 10, -4 },
{ 124939, 10, -4 },
{ 109939, 10, -4 },
{ 129939, 10, -4 },
{ 114939, 10, -4 },
{ 124939, 10, -4 },
{ 144939, 10, -4 },
{ 66029, 10, -4 },
{ 45981, 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 },
{ 106139, 10, -4 },
{ 98039, 10, -4 },
{ 96839, 10, -4 },
{ 113039, 10, -4 },
{ 103739, 10, -4 },
{ 111839, 10, -4 },
{ 128039, 10, -4 },
{ 13957, 10, -3 },
{ 148039, 10, -4 },
{ 150309, 10, -4 }
},
y {
{ 4943, 10, -4 },
{ 30311, 10, -4 },
{ -21651, 10, -4 },
{ -433, 10, -3 },
{ 21038, 10, -4 },
{ -433, 10, -3 },
{ 1799, 10, -3 },
{ 799, 10, -3 },
{ 1299, 10, -3 },
{ 1799, 10, -3 },
{ 2299, 10, -3 },
{ 1299, 10, -3 },
{ 2299, 10, -3 },
{ 299, 10, -3 },
{ 799, 10, -3 },
{ 433, 10, -3 },
{ 433, 10, -3 },
{ 21651, 10, -4 },
{ 1799, 10, -3 },
{ 1299, 10, -3 },
{ 21651, 10, -4 },
{ -433, 10, -3 },
{ -1299, 10, -3 },
{ -1299, 10, -3 },
{ -21651, 10, -4 },
{ -21651, 10, -4 },
{ -30311, 10, -4 },
{ -30311, 10, -4 },
{ -30311, 10, -4 },
{ 26931, 10, -4 },
{ 2919, 10, -3 },
{ 2774, 10, -3 },
{ 2774, 10, -3 },
{ -321, 10, -3 },
{ 489, 10, -3 },
{ -1039, 10, -4 },
{ 2336, 10, -3 },
{ 1489, 10, -3 },
{ 12621, 10, -4 },
{ 1299, 10, -3 },
{ 2702, 10, -3 },
{ -9699, 10, -4 },
{ 1039, 10, -4 },
{ -21651, 10, -4 },
{ -3568, 10, -3 },
{ -3568, 10, -3 },
{ -33411, 10, -4 },
{ -3568, 10, -3 },
{ -27211, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
10,
10,
14
},
aid2 {
8,
11,
14,
11,
15,
15
}
}
}
}
}
},
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 { 904, 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 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 '00000371E07B38000000000000000000000000000001600000003040
80000000000058010000001E00100000000C0CC1980632C682C004008802A45640028208002122
000888814F6CC90E2622C4B19F8D302864D01158E9C790C0800E20000040000010004000008000
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)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-o
xo-cyclohexa-1,5-dien-1-yl]amino]methylene]-2-methoxy-cyclohexa-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)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-o
xo-1-cyclohexa-1,5-dienyl]amino]methylidene]-2-methoxy-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)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benz
oxazol-2-ylidene)-4-oxocyclohexa-1,5-dien-1-yl]amino]methylidene]-2-methoxycyc
lohexa-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)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-o
xocyclohexa-1,5-dien-1-yl]amino]methylidene]-2-methoxycyclohexa-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)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-o
xidanylidene-cyclohexa-1,5-dien-1-yl]amino]methylidene]-2-methoxy-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)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-k
eto-cyclohexa-1,5-dien-1-yl]amino]methylene]-2-methoxy-cyclohexa-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/C23H20N2O4/c1-3-14-7-10-20-18(11-14)25-23(29-20)1
7-12-16(8-9-19(17)26)24-13-15-5-4-6-21(28-2)22(15)27/h4-13,24-25H,3H2,1-2H3/b1
5-13+,23-17+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VWWIZWZCXNZMNC-LRXQLKOGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "388.14230712"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H20N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.4"
},
{
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)NC=C4C=CC=C(C4=O)OC)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/C=C/4\C=CC=C(C4=O)O
C)/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 { 767, 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 "388.14230712"
}
},
count {
heavy-atom 29,
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
}
}
}