PC-Compounds ::= {
{
id {
id cid 44144298
},
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 {
cl,
o,
o,
n,
n,
n,
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
},
charge {
{
aid 3,
value -1
},
{
aid 6,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23
},
aid2 {
24,
7,
12,
6,
7,
9,
10,
6,
8,
11,
15,
8,
13,
14,
11,
25,
26,
12,
27,
28,
29,
30,
31,
32,
16,
17,
15,
18,
19,
22,
33,
23,
34,
20,
35,
21,
36,
21,
37,
38,
24,
39,
24,
40
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 4,
bottom 8,
below 13,
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 {
{ 2, 10, 0 },
{ 36248, 10, -4 },
{ 80186, 10, -4 },
{ 45711, 10, -4 },
{ 63031, 10, -4 },
{ 70401, 10, -4 },
{ 45711, 10, -4 },
{ 54371, 10, -4 },
{ 54371, 10, -4 },
{ 36248, 10, -4 },
{ 63031, 10, -4 },
{ 30412, 10, -4 },
{ 39284, 10, -4 },
{ 56463, 10, -4 },
{ 6635, 10, -3 },
{ 42703, 10, -4 },
{ 29435, 10, -4 },
{ 50256, 10, -4 },
{ 70715, 10, -4 },
{ 54402, 10, -4 },
{ 64701, 10, -4 },
{ 36275, 10, -4 },
{ 23007, 10, -4 },
{ 26428, 10, -4 },
{ 58356, 10, -4 },
{ 50386, 10, -4 },
{ 38759, 10, -4 },
{ 30875, 10, -4 },
{ 69137, 10, -4 },
{ 65152, 10, -4 },
{ 25804, 10, -4 },
{ 25804, 10, -4 },
{ 48809, 10, -4 },
{ 27314, 10, -4 },
{ 44097, 10, -4 },
{ 76889, 10, -4 },
{ 50743, 10, -4 },
{ 6725, 10, -3 },
{ 38396, 10, -4 },
{ 16901, 10, -4 }
},
y {
{ -21359, 10, -4 },
{ 6236, 10, -4 },
{ 4675, 10, -4 },
{ 19284, 10, -4 },
{ 9284, 10, -4 },
{ 2613, 10, -4 },
{ 9284, 10, -4 },
{ 4284, 10, -4 },
{ 24284, 10, -4 },
{ 22331, 10, -4 },
{ 19284, 10, -4 },
{ 14284, 10, -4 },
{ 1623, 10, -4 },
{ -5435, 10, -4 },
{ -6465, 10, -4 },
{ -7774, 10, -4 },
{ 3359, 10, -4 },
{ -13722, 10, -4 },
{ -15855, 10, -4 },
{ -2321, 10, -3 },
{ -24284, 10, -4 },
{ -15434, 10, -4 },
{ -4301, 10, -4 },
{ -13698, 10, -4 },
{ 29033, 10, -4 },
{ 29033, 10, -4 },
{ 28, 10, -1 },
{ 25423, 10, -4 },
{ 18207, 10, -4 },
{ 2511, 10, -3 },
{ 18431, 10, -4 },
{ 10136, 10, -4 },
{ -8851, 10, -4 },
{ 9185, 10, -4 },
{ -13008, 10, -4 },
{ -16426, 10, -4 },
{ -28215, 10, -4 },
{ -29936, 10, -4 },
{ -2126, 10, -3 },
{ -3225, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
7,
8,
13,
13,
14,
14,
15,
16,
17,
18,
19,
20,
22,
23
},
aid2 {
6,
8,
15,
13,
14,
16,
17,
15,
18,
19,
22,
23,
20,
21,
21,
24,
24
}
}
}
}
}
},
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 { 487, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 '00000371E07B3000040000000000000000000000000162C000003C60
8000000000005801F400001E020C0000000C0EE19E2630C0F3180400A203246244049204002187
0038D820386E9A0A66A2C1F3D99FB40864C801D8E807B0C0E00E04000000000200000800000000
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 "2-(4-chlorophenyl)-10-oxido-3-oxa-6,9-diaza-10-azoniatetra
cyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraene"
},
{
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 "2-(4-chlorophenyl)-10-oxido-3-oxa-6,9-diaza-10-azoniatetra
cyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraene"
},
{
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 "2-(4-chlorophenyl)-10-oxido-3-oxa-6,9-diaza-10-azoniatetra
cyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraene"
},
{
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 "2-(4-chlorophenyl)-10-oxido-3-oxa-6,9-diaza-10-azoniatetra
cyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraene"
},
{
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 "2-(4-chlorophenyl)-10-oxidanidyl-3-oxa-6,9-diaza-10-azonia
tetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraene"
},
{
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 "2-(4-chlorophenyl)-10-oxido-3-oxa-6,9-diaza-10-azoniatetra
cyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H16ClN3O2/c19-14-7-5-13(6-8-14)18-17-15-3-1-2-
4-16(15)22(23)21(17)10-9-20(18)11-12-24-18/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 "YXSQPKPLLJAPHJ-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 { 33, 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 "341.0931045"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H16ClN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "341.8"
},
{
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=[N+]2[O-])C4(N1CCO4)C5=CC=C(C=C5)Cl"
},
{
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=[N+]2[O-])C4(N1CCO4)C5=CC=C(C=C5)Cl"
},
{
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 { 429, 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 "341.0931045"
}
},
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
}
}
}