PC-Compounds ::= {
{
id {
id cid 69647347
},
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
},
element {
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
8,
8,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
10,
16,
9,
13,
7,
18,
9,
18,
21,
25,
7,
8,
9,
11,
10,
29,
12,
12,
30,
31,
14,
15,
17,
21,
19,
32,
22,
33,
34,
20,
35,
36,
20,
37,
38,
39,
23,
40,
24,
41,
26,
42,
27,
43,
28,
44,
28,
45,
46
},
order {
single,
single,
single,
double,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 14,
ltop 13,
lbottom 17,
right 21,
rtop 39,
rbottom 5,
parity opposite,
type planar
},
planar {
left 22,
ltop 16,
lbottom 40,
right 23,
rtop 24,
rbottom 41,
parity any,
type planar
},
planar {
left 24,
ltop 23,
lbottom 42,
right 26,
rtop 44,
rbottom 28,
parity opposite,
type planar
},
planar {
left 27,
ltop 25,
lbottom 45,
right 28,
rtop 46,
rbottom 26,
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
},
conformers {
{
x {
{ 49672, 10, -4 },
{ 3483, 10, -3 },
{ 2008, 10, -3 },
{ 29021, 10, -4 },
{ 5883, 10, -3 },
{ 37841, 10, -4 },
{ 2918, 10, -3 },
{ 46501, 10, -4 },
{ 38001, 10, -4 },
{ 46501, 10, -4 },
{ 2918, 10, -3 },
{ 37841, 10, -4 },
{ 45848, 10, -4 },
{ 53336, 10, -4 },
{ 47768, 10, -4 },
{ 59471, 10, -4 },
{ 63265, 10, -4 },
{ 2, 10, 0 },
{ 57621, 10, -4 },
{ 65421, 10, -4 },
{ 51341, 10, -4 },
{ 62643, 10, -4 },
{ 72127, 10, -4 },
{ 74122, 10, -4 },
{ 68314, 10, -4 },
{ 83606, 10, -4 },
{ 71485, 10, -4 },
{ 80434, 10, -4 },
{ 5187, 10, -3 },
{ 23811, 10, -4 },
{ 37841, 10, -4 },
{ 43078, 10, -4 },
{ 59635, 10, -4 },
{ 65604, 10, -4 },
{ 6786, 10, -3 },
{ 14619, 10, -4 },
{ 58835, 10, -4 },
{ 71309, 10, -4 },
{ 45461, 10, -4 },
{ 59876, 10, -4 },
{ 7677, 10, -3 },
{ 69479, 10, -4 },
{ 71081, 10, -4 },
{ 89154, 10, -4 },
{ 66806, 10, -4 },
{ 85114, 10, -4 }
},
y {
{ 25057, 10, -4 },
{ -19325, 10, -4 },
{ 505, 10, -4 },
{ -15119, 10, -4 },
{ 135, 10, -4 },
{ 574, 10, -4 },
{ 5574, 10, -4 },
{ 5574, 10, -4 },
{ -9841, 10, -4 },
{ 15574, 10, -4 },
{ 15574, 10, -4 },
{ 20574, 10, -4 },
{ -22919, 10, -4 },
{ -16291, 10, -4 },
{ -33156, 10, -4 },
{ 27052, 10, -4 },
{ -19442, 10, -4 },
{ -9911, 10, -4 },
{ -36536, 10, -4 },
{ -29633, 10, -4 },
{ -6492, 10, -4 },
{ 36536, 10, -4 },
{ 33364, 10, -4 },
{ 23566, 10, -4 },
{ -3037, 10, -4 },
{ 20394, 10, -4 },
{ 6447, 10, -4 },
{ 1091, 10, -3 },
{ 2474, 10, -4 },
{ 18674, 10, -4 },
{ 26774, 10, -4 },
{ -37211, 10, -4 },
{ 20855, 10, -4 },
{ 26137, 10, -4 },
{ -1528, 10, -3 },
{ -1299, 10, -3 },
{ -42616, 10, -4 },
{ -31577, 10, -4 },
{ -4526, 10, -4 },
{ 42084, 10, -4 },
{ 37473, 10, -4 },
{ 19457, 10, -4 },
{ -8585, 10, -4 },
{ 23161, 10, -4 },
{ 10514, 10, -4 },
{ 6843, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed
},
aid1 {
3,
3,
4,
4,
6,
6,
6,
7,
8,
10,
11,
13,
13,
14,
15,
17,
19,
22
},
aid2 {
7,
18,
9,
18,
7,
8,
9,
11,
10,
12,
12,
14,
15,
17,
19,
20,
20,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 784, 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 5
},
{
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 '00000371E07BA0000000000000000000000000000000000000003C40
80000000000000B1F000001E00000000000C0CE19E0635F6F6081400A003366764008288293122
A009D8203E6C988C2EA2C4F9DB863C28ECC01348E827B0C0100E00400100000200000080020000
040000000000000000'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 "(8E,12E,14E)-19-oxa-2,10,24,26-tetrazatetracyclo[18.6.2.03
,8.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,20(28),21,23(27),24-tridecaene"
},
{
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 "(8E,12E,14E)-19-oxa-2,10,24,26-tetrazatetracyclo[18.6.2.03
,8.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,20(28),21,23(27),24-tridecaene"
},
{
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 "(8E,12E,14E)-19-oxa-2,10,24,26-tetraz
atetracyclo[18.6.2.03,8.023,27]octacosa-1(26),2,4,6,8,10
,12,14,16,20(28),21,23(27),24-tridecaene"
},
{
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 "(8E,12E,14E)-19-oxa-2,10,24,26-tetrazatetracyclo[18.6.2.03
,8.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,20(28),21,23(27),24-tridecaene"
},
{
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 "(8E,12E,14E)-19-oxa-2,10,24,26-tetrazatetracyclo[18.6.2.03
,8.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,20(28),21,23(27),24-tridecaene"
},
{
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 "(8E,12E,14E)-19-oxa-2,10,24,26-tetrazatetracyclo[18.6.2.03
,8.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,20(28),21,23(27),24-tridecaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H18N4O/c1-2-4-8-14-28-19-11-12-22-20(15-19)23(
26-17-25-22)27-21-10-6-5-9-18(21)16-24-13-7-3-1/h1-13,15-17H,14H2/b2-1+,7-3+,8
-4?,18-16+,24-13?,27-21?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SSYJAGXJNSJGGR-MWYVRKCJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.14806121"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H18N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C=CC=CC=CC=NC=C2C=CC=CC2=NC3=NC=NC4=C3C=C(O1)C=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C=C/C=C/C=C/C=N/C=C/2\C=CC=CC2=NC3=NC=NC4=C3C=C(O1)C=C4"
},
{
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 { 597, 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 "366.14806121"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 3,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}