PC-Compounds ::= {
{
id {
id cid 68566548
},
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
},
element {
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
8,
9,
9,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17
},
aid2 {
10,
4,
7,
10,
8,
17,
5,
8,
18,
6,
19,
20,
7,
11,
12,
9,
10,
13,
15,
22,
14,
21,
16,
23,
15,
24,
25,
17,
26,
27
},
order {
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 2,
top 5,
bottom 8,
below 18,
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
},
conformers {
{
x {
{ 55961, 10, -4 },
{ 3836, 10, -3 },
{ 28013, 10, -4 },
{ 3027, 10, -3 },
{ 22243, 10, -4 },
{ 25323, 10, -4 },
{ 35263, 10, -4 },
{ 3336, 10, -3 },
{ 4336, 10, -3 },
{ 4645, 10, -3 },
{ 2, 10, 0 },
{ 40571, 10, -4 },
{ 48707, 10, -4 },
{ 35455, 10, -4 },
{ 251, 10, -2 },
{ 43568, 10, -4 },
{ 33152, 10, -4 },
{ 25249, 10, -4 },
{ 19132, 10, -4 },
{ 16582, 10, -4 },
{ 4677, 10, -3 },
{ 138, 10, -2 },
{ 54906, 10, -4 },
{ 38571, 10, -4 },
{ 21975, 10, -4 },
{ 46689, 10, -4 },
{ 30031, 10, -4 }
},
y {
{ -237, 10, -4 },
{ -3024, 10, -4 },
{ 21304, 10, -4 },
{ 2854, 10, -4 },
{ -301, 10, -3 },
{ -12462, 10, -4 },
{ -1247, 10, -3 },
{ 12364, 10, -4 },
{ 12364, 10, -4 },
{ 2854, 10, -4 },
{ -21344, 10, -4 },
{ -21362, 10, -4 },
{ 21304, 10, -4 },
{ -30364, 10, -4 },
{ -30355, 10, -4 },
{ 30364, 10, -4 },
{ 30364, 10, -4 },
{ 6491, 10, -4 },
{ 2353, 10, -4 },
{ -554, 10, -3 },
{ -21295, 10, -4 },
{ -21267, 10, -4 },
{ 21232, 10, -4 },
{ -35724, 10, -4 },
{ -3571, 10, -3 },
{ 35722, 10, -4 },
{ 35722, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
6,
6,
7,
8,
9,
11,
12,
13,
14,
16
},
aid2 {
8,
17,
5,
7,
11,
12,
9,
13,
15,
14,
16,
15,
17
}
}
}
}
}
},
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 { 343, 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 2
},
{
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 '00000371C0732000000000000000000000000000000162C000003C40
0000000016005801C000001E00000000000C28C19E043CC093081000A803357754008280203502
2008D8213864D80860FAC0D591942188608600C8C9C71C89C08E00000000000200000000000000
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 "1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,10(1
5),11,13-hexaen-16-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 "1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,10(1
5),11,13-hexaen-16-one"
},
{
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 "1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaen-16-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 "1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,10(1
5),11,13-hexaen-16-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 "1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,10(1
5),11,13-hexaen-16-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 "1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,10(1
5),11,13-hexaen-16-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/C14H10N2O/c17-14-10-5-3-7-15-13(10)12-8-9-4-1-2-6
-11(9)16(12)14/h1-7,12H,8H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WHBMVJSKJSRWAR-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 { 15, 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 "222.079312947"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H10N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "222.24"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C3=C(C=CC=N3)C(=O)N2C4=CC=CC=C41"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C3=C(C=CC=N3)C(=O)N2C4=CC=CC=C41"
},
{
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 { 332, 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 "222.079312947"
}
},
count {
heavy-atom 17,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}