PC-Compounds ::= {
{
id {
id cid 44202707
},
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
},
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23
},
aid2 {
6,
11,
6,
8,
9,
4,
7,
10,
14,
24,
7,
12,
13,
10,
25,
26,
11,
27,
28,
29,
30,
31,
32,
15,
16,
14,
17,
18,
19,
33,
20,
34,
21,
35,
22,
36,
23,
37,
23,
38,
22,
39,
40,
24
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
triple,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 2,
bottom 7,
below 12,
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
},
conformers {
{
x {
{ 42676, 10, -4 },
{ 52139, 10, -4 },
{ 69459, 10, -4 },
{ 76829, 10, -4 },
{ 2, 10, 0 },
{ 52139, 10, -4 },
{ 60799, 10, -4 },
{ 60799, 10, -4 },
{ 42676, 10, -4 },
{ 69459, 10, -4 },
{ 3684, 10, -3 },
{ 45712, 10, -4 },
{ 62891, 10, -4 },
{ 72778, 10, -4 },
{ 49131, 10, -4 },
{ 35863, 10, -4 },
{ 56683, 10, -4 },
{ 77143, 10, -4 },
{ 42703, 10, -4 },
{ 29435, 10, -4 },
{ 6083, 10, -3 },
{ 71129, 10, -4 },
{ 32856, 10, -4 },
{ 26428, 10, -4 },
{ 64784, 10, -4 },
{ 56814, 10, -4 },
{ 45187, 10, -4 },
{ 37303, 10, -4 },
{ 75565, 10, -4 },
{ 7158, 10, -3 },
{ 32232, 10, -4 },
{ 32232, 10, -4 },
{ 55237, 10, -4 },
{ 33742, 10, -4 },
{ 50525, 10, -4 },
{ 83317, 10, -4 },
{ 44824, 10, -4 },
{ 23329, 10, -4 },
{ 57171, 10, -4 },
{ 73677, 10, -4 }
},
y {
{ 8604, 10, -4 },
{ 21651, 10, -4 },
{ 11651, 10, -4 },
{ 4981, 10, -4 },
{ -26651, 10, -4 },
{ 11651, 10, -4 },
{ 6651, 10, -4 },
{ 26651, 10, -4 },
{ 24699, 10, -4 },
{ 21651, 10, -4 },
{ 16651, 10, -4 },
{ 399, 10, -3 },
{ -3067, 10, -4 },
{ -4097, 10, -4 },
{ -5406, 10, -4 },
{ 5727, 10, -4 },
{ -11354, 10, -4 },
{ -13487, 10, -4 },
{ -13066, 10, -4 },
{ -1934, 10, -4 },
{ -20842, 10, -4 },
{ -21916, 10, -4 },
{ -1133, 10, -3 },
{ -18991, 10, -4 },
{ 31401, 10, -4 },
{ 31401, 10, -4 },
{ 30368, 10, -4 },
{ 27791, 10, -4 },
{ 20575, 10, -4 },
{ 27478, 10, -4 },
{ 20799, 10, -4 },
{ 12504, 10, -4 },
{ -6483, 10, -4 },
{ 11553, 10, -4 },
{ -1064, 10, -3 },
{ -14058, 10, -4 },
{ -18892, 10, -4 },
{ -857, 10, -4 },
{ -25847, 10, -4 },
{ -27568, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
6,
7,
12,
12,
13,
13,
14,
15,
16,
17,
18,
19,
20,
21
},
aid2 {
4,
7,
14,
12,
13,
15,
16,
14,
17,
18,
19,
20,
21,
22,
23,
23,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 537, 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 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 1
},
{
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 '00000371E07BA000000000000000000000000000000162C000003C60
8000000000005801F400001E00080000000C0CE19E0630C0F3080400B20724624404B204002182
0018D820386C980AE6A2C0F1D99FB40864C801D8E80FB0C0F00E40000000000200008000000000
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 "4-(3-oxa-6,9,10-triazatetracyclo[7.7.0.02,6.011,16]hexadec
a-1(16),10,12,14-tetraen-2-yl)benzonitrile"
},
{
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 "4-(3-oxa-6,9,10-triazatetracyclo[7.7.0.02,6.011,16]hexadec
a-1(16),10,12,14-tetraen-2-yl)benzonitrile"
},
{
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 "4-(3-oxa-6,9,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraen-2-yl)benzonitrile"
},
{
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 "4-(3-oxa-6,9,10-triazatetracyclo[7.7.0.02,6.011,16]hexadec
a-1(16),10,12,14-tetraen-2-yl)benzonitrile"
},
{
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 "4-(3-oxa-6,9,10-triazatetracyclo[7.7.0.02,6.011,16]hexadec
a-1(16),10,12,14-tetraen-2-yl)benzenecarbonitrile"
},
{
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 "4-(3-oxa-6,9,10-triazatetracyclo[7.7.0.02,6.011,16]hexadec
a-1(16),10,12,14-tetraen-2-yl)benzonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H16N4O/c20-13-14-5-7-15(8-6-14)19-18-16-3-1-2-
4-17(16)21-23(18)10-9-22(19)11-12-24-19/h1-8H,9-12H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TUTKDGOJBIHQJD-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 { 21, 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 "316.13241115"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H16N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "316.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN2C(=C3C=CC=CC3=N2)C4(N1CCO4)C5=CC=C(C=C5)C#N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN2C(=C3C=CC=CC3=N2)C4(N1CCO4)C5=CC=C(C=C5)C#N"
},
{
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 { 541, 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 "316.13241115"
}
},
count {
heavy-atom 24,
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
}
}
}