PC-Compounds ::= {
{
id {
id cid 14381430
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23
},
aid2 {
22,
25,
24,
25,
26,
6,
7,
9,
11,
8,
10,
12,
8,
13,
17,
14,
18,
15,
21,
27,
16,
21,
28,
19,
22,
29,
20,
22,
30,
15,
23,
31,
16,
23,
32,
16,
33,
34,
19,
24,
35,
20,
24,
36,
20,
37,
38,
25,
39,
40,
26,
41
},
order {
single,
single,
double,
double,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 9,
below 11,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 8,
bottom 10,
below 12,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 8,
bottom 13,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 7,
bottom 14,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 15,
bottom 21,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 16,
bottom 21,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 19,
bottom 22,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 20,
bottom 22,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 15,
bottom 23,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 16,
bottom 23,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 9,
top 13,
bottom 16,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 10,
top 14,
bottom 15,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 19,
bottom 24,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 8,
top 20,
bottom 24,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 11,
top 17,
bottom 20,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 12,
top 18,
bottom 19,
below 38,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 79244, 10, -4 },
{ 37033, 10, -4 },
{ 74588, 10, -4 },
{ 45695, 10, -4 },
{ 38624, 10, -4 },
{ 52766, 10, -4 },
{ 45695, 10, -4 },
{ 50231, 10, -4 },
{ 29778, 10, -4 },
{ 50461, 10, -4 },
{ 24424, 10, -4 },
{ 61612, 10, -4 },
{ 41159, 10, -4 },
{ 60048, 10, -4 },
{ 31342, 10, -4 },
{ 66965, 10, -4 },
{ 40929, 10, -4 },
{ 65352, 10, -4 },
{ 26038, 10, -4 },
{ 28648, 10, -4 },
{ 22086, 10, -4 },
{ 62741, 10, -4 },
{ 69304, 10, -4 },
{ 29748, 10, -4 },
{ 68665, 10, -4 },
{ 49309, 10, -4 },
{ 23636, 10, -4 },
{ 49189, 10, -4 },
{ 18316, 10, -4 },
{ 67754, 10, -4 },
{ 42081, 10, -4 },
{ 64432, 10, -4 },
{ 26958, 10, -4 },
{ 73074, 10, -4 },
{ 42201, 10, -4 },
{ 69736, 10, -4 },
{ 21654, 10, -4 },
{ 22448, 10, -4 },
{ 16042, 10, -4 },
{ 68513, 10, -4 }
},
y {
{ -14297, 10, -4 },
{ 4099, 10, -4 },
{ -21646, 10, -4 },
{ 21646, 10, -4 },
{ -6854, 10, -4 },
{ 217, 10, -4 },
{ 217, 10, -4 },
{ 7288, 10, -4 },
{ -157, 10, -2 },
{ 4753, 10, -4 },
{ -21054, 10, -4 },
{ 4983, 10, -4 },
{ -4319, 10, -4 },
{ 16134, 10, -4 },
{ -14136, 10, -4 },
{ 1457, 10, -3 },
{ -4549, 10, -4 },
{ 21488, 10, -4 },
{ -1944, 10, -3 },
{ 19874, 10, -4 },
{ -5098, 10, -4 },
{ -4762, 10, -4 },
{ 5533, 10, -4 },
{ 5196, 10, -4 },
{ -14797, 10, -4 },
{ 1359, 10, -3 },
{ -21831, 10, -4 },
{ 5594, 10, -4 },
{ -27122, 10, -4 },
{ 6043, 10, -4 },
{ -516, 10, -3 },
{ 22265, 10, -4 },
{ -1852, 10, -3 },
{ 18954, 10, -4 },
{ -5609, 10, -4 },
{ 27556, 10, -4 },
{ -23824, 10, -4 },
{ 24258, 10, -4 },
{ -5094, 10, -4 },
{ -3376, 10, -4 },
{ 3267, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20
},
aid2 {
9,
10,
13,
14,
21,
21,
22,
22,
23,
23,
13,
15,
24,
24,
17,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 108, 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 0
},
{
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 0
},
{
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 '00000371C07A3000000000000000000000000000600183060C180000
00000489183000000000001E00000000000F14A180020008000004001804809008000000000000
0000000100000000801200000002000004000000000988CCF0CF80000000000000008000040000
20000180000C000000'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 "7,21-dioxo-6-oxadodecacyclo[11.9.0.01,16.02,11.02,20.03,9.
03,16.04,19.05,17.08,15.010,14.018,22]docosane-12-carbonitrile"
},
{
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 "7,21-dioxo-6-oxadodecacyclo[11.9.0.01,16.02,11.02,20.03,9.
03,16.04,19.05,17.08,15.010,14.018,22]docosane-12-carbonitrile"
},
{
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 "7,21-dioxo-6-oxadodecacyclo[11.9.0.01,16.0
2,11.02,20.03,9.03,16.04,19.
05,17.08,15.010,14.018,22]docosane
-12-carbonitrile"
},
{
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 "7,21-dioxo-6-oxadodecacyclo[11.9.0.01,16.02,11.02,20.03,9.
03,16.04,19.05,17.08,15.010,14.018,22]docosane-12-carbonitrile"
},
{
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 "7,21-bis(oxidanylidene)-6-oxadodecacyclo[11.9.0.01,16.02,1
1.02,20.03,9.03,16.04,19.05,17.08,15.010,14.018,22]docosane-12-carbonitrile"
},
{
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 "7,21-diketo-6-oxadodecacyclo[11.9.0.01,16.02,11.02,20.03,9
.03,16.04,19.05,17.08,15.010,14.018,22]docosane-12-carbonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H15NO3/c23-1-2-8-3-4-9(2)20-13-6-5-12(16(13)24
)19(8,20)21-10(3)7-11(4)22(20,21)15(6)17(14(5)21)26-18(7)25/h2-15,17H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZJZOIPLGOXWPQB-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 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 "341.10519334"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H15NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "341.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C(#N)C1C2C3C4C1C56C27C8C9C(C5C8=O)C1C62C4C4C3C27C9C1OC4=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C(#N)C1C2C3C4C1C56C27C8C9C(C5C8=O)C1C62C4C4C3C27C9C1OC4=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 { 672, 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 "341.10519334"
}
},
count {
heavy-atom 26,
atom-chiral 16,
atom-chiral-def 0,
atom-chiral-undef 16,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}