PC-Compounds ::= {
{
id {
id cid 46948029
},
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,
50,
51,
52
},
element {
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
18,
19,
19,
20,
20,
21,
21,
21,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
17,
23,
22,
24,
16,
23,
26,
7,
22,
47,
24,
48,
9,
10,
31,
32,
11,
33,
34,
12,
35,
36,
13,
37,
38,
14,
16,
21,
39,
40,
15,
41,
17,
19,
18,
18,
42,
20,
43,
22,
23,
44,
45,
46,
25,
26,
27,
28,
29,
49,
30,
50,
30,
51,
52
},
order {
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 20,
ltop 19,
lbottom 23,
right 22,
rtop 6,
rbottom 2,
parity opposite,
type planar
},
planar {
left 24,
ltop 2,
lbottom 7,
right 25,
rtop 26,
rbottom 27,
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,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
conformers {
{
x {
{ 72506, 10, -4 },
{ 98962, 10, -4 },
{ 37205, 10, -4 },
{ 89826, 10, -4 },
{ 113788, 10, -4 },
{ 90872, 10, -4 },
{ 100653, 10, -4 },
{ 37243, 10, -4 },
{ 28602, 10, -4 },
{ 37205, 10, -4 },
{ 28641, 10, -4 },
{ 45846, 10, -4 },
{ 2, 10, 0 },
{ 54906, 10, -4 },
{ 63846, 10, -4 },
{ 45846, 10, -4 },
{ 63846, 10, -4 },
{ 54906, 10, -4 },
{ 72506, 10, -4 },
{ 81166, 10, -4 },
{ 20038, 10, -4 },
{ 89826, 10, -4 },
{ 81166, 10, -4 },
{ 105653, 10, -4 },
{ 115598, 10, -4 },
{ 119666, 10, -4 },
{ 121476, 10, -4 },
{ 129611, 10, -4 },
{ 131422, 10, -4 },
{ 135489, 10, -4 },
{ 43345, 10, -4 },
{ 39386, 10, -4 },
{ 22501, 10, -4 },
{ 26459, 10, -4 },
{ 31103, 10, -4 },
{ 35062, 10, -4 },
{ 34742, 10, -4 },
{ 30784, 10, -4 },
{ 13898, 10, -4 },
{ 17857, 10, -4 },
{ 54978, 10, -4 },
{ 54978, 10, -4 },
{ 72506, 10, -4 },
{ 26238, 10, -4 },
{ 20062, 10, -4 },
{ 13839, 10, -4 },
{ 86264, 10, -4 },
{ 103175, 10, -4 },
{ 118955, 10, -4 },
{ 132133, 10, -4 },
{ 135066, 10, -4 },
{ 141655, 10, -4 }
},
y {
{ -29981, 10, -4 },
{ -14048, 10, -4 },
{ -30222, 10, -4 },
{ -29981, 10, -4 },
{ -24888, 10, -4 },
{ -35, 10, -4 },
{ 2044, 10, -4 },
{ 261, 10, -4 },
{ 5294, 10, -4 },
{ -9739, 10, -4 },
{ 15294, 10, -4 },
{ -14772, 10, -4 },
{ 20327, 10, -4 },
{ -9634, 10, -4 },
{ -14981, 10, -4 },
{ -25189, 10, -4 },
{ -24981, 10, -4 },
{ -30327, 10, -4 },
{ -9981, 10, -4 },
{ -14981, 10, -4 },
{ 30327, 10, -4 },
{ -9981, 10, -4 },
{ -24981, 10, -4 },
{ -6617, 10, -4 },
{ -7662, 10, -4 },
{ -16797, 10, -4 },
{ 428, 10, -4 },
{ -17843, 10, -4 },
{ -617, 10, -4 },
{ -9752, 10, -4 },
{ -839, 10, -4 },
{ 6079, 10, -4 },
{ 6394, 10, -4 },
{ -524, 10, -4 },
{ -8639, 10, -4 },
{ -15557, 10, -4 },
{ 14194, 10, -4 },
{ 21112, 10, -4 },
{ 21428, 10, -4 },
{ 1451, 10, -3 },
{ -3434, 10, -4 },
{ -36527, 10, -4 },
{ -3781, 10, -4 },
{ 30303, 10, -4 },
{ 36527, 10, -4 },
{ 30351, 10, -4 },
{ 4113, 10, -4 },
{ 7708, 10, -4 },
{ 6092, 10, -4 },
{ -23507, 10, -4 },
{ 4399, 10, -4 },
{ -104, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
15,
15,
19,
20
},
aid2 {
17,
23,
17,
19,
20,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.21"
},
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 { 103, 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 7
},
{
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 5
},
{
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 '00000371E07B38000000000000000000000000000001600000002040
80000000000000800000001E00180000000C048180000208006204008802A0D248000008002020
0208280100004908041200210002100000C00008A1C30888808000000000000000000000000000
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 "(3Z)-6-hexyl-3-[(5Z)-5-(6-oxocyclohexa-2,4-dien-1-ylidene)
-1,3,4-oxadiazolidin-2-ylidene]chromene-2,7-dione"
},
{
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 "(3Z)-6-hexyl-3-[(5Z)-5-(6-oxo-1-cyclohexa-2,4-dienylidene)
-1,3,4-oxadiazolidin-2-ylidene]-1-benzopyran-2,7-dione"
},
{
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 "(3Z)-6-hexyl-3-[(5Z)-5-(6-oxocyclohexa-2,4-d
ien-1-ylidene)-1,3,4-oxadiazolidin-2-ylidene]chromene-2,7-dione"
},
{
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 "(3Z)-6-hexyl-3-[(5Z)-5-(6-oxocyclohexa-2,4-dien-1-ylidene)
-1,3,4-oxadiazolidin-2-ylidene]chromene-2,7-dione"
},
{
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 "(3Z)-6-hexyl-3-[(5Z)-5-(6-oxidanylidenecyclohexa-2,4-dien-
1-ylidene)-1,3,4-oxadiazolidin-2-ylidene]chromene-2,7-dione"
},
{
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 "(3Z)-6-hexyl-3-[(5Z)-5-(6-ketocyclohexa-2,4-dien-1-ylidene
)-1,3,4-oxadiazolidin-2-ylidene]chromene-2,7-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H22N2O5/c1-2-3-4-5-8-14-11-15-12-17(23(28)29-2
0(15)13-19(14)27)22-25-24-21(30-22)16-9-6-7-10-18(16)26/h6-7,9-13,24-25H,2-5,8
H2,1H3/b21-16-,22-17-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QALVPQWWFNCZOH-QLBLWQCWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "406.15287181"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H22N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "406.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCC1=CC2=CC(=C3NNC(=C4C=CC=CC4=O)O3)C(=O)OC2=CC1=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCC1=CC2=C/C(=C/3\NN/C(=C/4\C=CC=CC4=O)/O3)/C(=O)OC2=C
C1=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 { 937, 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 "406.15287181"
}
},
count {
heavy-atom 30,
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
}
}
}