PC-Compounds ::= {
{
id {
id cid 39071282
},
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
},
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
8,
10,
11,
11,
12,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
16,
7,
10,
15,
9,
11,
13,
9,
12,
8,
13,
7,
8,
9,
14,
10,
16,
12,
17,
20,
29,
18,
30,
19,
31,
21,
22,
32,
19,
33,
34,
23,
35,
24,
25,
23,
36,
37,
26,
38,
27,
39,
28,
40,
28,
41,
42
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 87487, 10, -4 },
{ 70544, 10, -4 },
{ 49905, 10, -4 },
{ 40443, 10, -4 },
{ 67226, 10, -4 },
{ 58565, 10, -4 },
{ 60657, 10, -4 },
{ 67226, 10, -4 },
{ 49905, 10, -4 },
{ 74596, 10, -4 },
{ 40443, 10, -4 },
{ 34607, 10, -4 },
{ 58565, 10, -4 },
{ 5445, 10, -3 },
{ 7491, 10, -3 },
{ 84381, 10, -4 },
{ 36369, 10, -4 },
{ 58596, 10, -4 },
{ 68895, 10, -4 },
{ 24293, 10, -4 },
{ 91059, 10, -4 },
{ 26079, 10, -4 },
{ 2, 10, 0 },
{ 87953, 10, -4 },
{ 100844, 10, -4 },
{ 94631, 10, -4 },
{ 107523, 10, -4 },
{ 104416, 10, -4 },
{ 58565, 10, -4 },
{ 48291, 10, -4 },
{ 81083, 10, -4 },
{ 40067, 10, -4 },
{ 54937, 10, -4 },
{ 71444, 10, -4 },
{ 20711, 10, -4 },
{ 23574, 10, -4 },
{ 13831, 10, -4 },
{ 81886, 10, -4 },
{ 10277, 10, -3 },
{ 92705, 10, -4 },
{ 113589, 10, -4 },
{ 108557, 10, -4 }
},
y {
{ 982, 10, -3 },
{ -10825, 10, -4 },
{ 14924, 10, -4 },
{ 1876, 10, -4 },
{ 14924, 10, -4 },
{ -76, 10, -4 },
{ -9794, 10, -4 },
{ 4924, 10, -4 },
{ 4924, 10, -4 },
{ -1747, 10, -4 },
{ 17971, 10, -4 },
{ 9924, 10, -4 },
{ 19924, 10, -4 },
{ -18082, 10, -4 },
{ -20215, 10, -4 },
{ 315, 10, -4 },
{ 27491, 10, -4 },
{ -2757, 10, -3 },
{ -28644, 10, -4 },
{ 10838, 10, -4 },
{ -7128, 10, -4 },
{ 28644, 10, -4 },
{ 20261, 10, -4 },
{ -16633, 10, -4 },
{ -5066, 10, -4 },
{ -24076, 10, -4 },
{ -12509, 10, -4 },
{ -22014, 10, -4 },
{ 26124, 10, -4 },
{ -17368, 10, -4 },
{ -20786, 10, -4 },
{ 32467, 10, -4 },
{ -32575, 10, -4 },
{ -34296, 10, -4 },
{ 5777, 10, -4 },
{ 34315, 10, -4 },
{ 2088, 10, -3 },
{ -17912, 10, -4 },
{ 827, 10, -4 },
{ -29969, 10, -4 },
{ -1123, 10, -3 },
{ -26629, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
8,
11,
11,
12,
14,
15,
17,
18,
20,
21,
21,
22,
24,
25,
26,
27
},
aid2 {
7,
10,
15,
9,
11,
13,
9,
12,
8,
13,
7,
8,
9,
14,
10,
12,
17,
20,
18,
19,
22,
19,
23,
24,
25,
23,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 605, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 2
},
{
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 "2021.10.14"
},
value binary '00000371C07BA000000000000000000000000000000162C000003C78
8100000000005801FE00001E00000000000C0CC19F043DF0FF0C1800A803B677640082802D3712
A009D821B874D88868FAC0DDF1942588688002C8C9E71889C09E00000000000000200000000000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,
19]icosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)methanone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,
19]eicosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)methanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-y
l)methanone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,
19]icosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)methanone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,
19]icosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)methanone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phenyl(8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,
19]eicosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H14N4O/c28-22(15-8-2-1-3-9-15)21-20-19(18-12-6
-7-13-26(18)21)23-25-16-10-4-5-11-17(16)27(23)14-24-20/h1-14H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FXCNUJDOOAWLFB-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 61, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "362.11676108"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H14N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "362.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(=O)C2=C3C(=C4N2C=CC=C4)C5=NC6=CC=CC=C6N5C=N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(=O)C2=C3C(=C4N2C=CC=C4)C5=NC6=CC=CC=C6N5C=N3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 517, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "362.11676108"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}