PC-Compounds ::= {
{
id {
id cid 70680820
},
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
},
element {
cl,
o,
o,
n,
n,
n,
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,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
10,
10,
11,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
22,
22,
22,
23,
23,
23
},
aid2 {
21,
12,
19,
10,
12,
24,
8,
11,
9,
19,
27,
8,
9,
13,
12,
14,
11,
15,
16,
17,
25,
18,
26,
20,
28,
21,
29,
18,
30,
31,
22,
21,
32,
23,
33,
34,
35,
36,
37
},
order {
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 72622, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 63961, 10, -4 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 63961, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 58592, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 95312, 10, -4 },
{ 95312, 10, -4 },
{ 23284, 10, -4 },
{ 49196, 10, -4 },
{ 53181, 10, -4 },
{ 61501, 10, -4 },
{ 55301, 10, -4 },
{ 49101, 10, -4 }
},
y {
{ -6659, 10, -4 },
{ -269, 10, -2 },
{ 231, 10, -2 },
{ -269, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ -119, 10, -2 },
{ 31, 10, -2 },
{ -219, 10, -2 },
{ -119, 10, -2 },
{ -219, 10, -2 },
{ -119, 10, -2 },
{ 81, 10, -2 },
{ -27247, 10, -4 },
{ -6553, 10, -4 },
{ -69, 10, -2 },
{ 31, 10, -2 },
{ 181, 10, -2 },
{ -22108, 10, -4 },
{ -11692, 10, -4 },
{ 231, 10, -2 },
{ 331, 10, -2 },
{ -331, 10, -2 },
{ -181, 10, -2 },
{ 143, 10, -2 },
{ 5, 10, -1 },
{ -33446, 10, -4 },
{ -354, 10, -4 },
{ -1, 10, 0 },
{ 62, 10, -2 },
{ -25229, 10, -4 },
{ 24177, 10, -4 },
{ 17274, 10, -4 },
{ 331, 10, -2 },
{ 393, 10, -2 },
{ 331, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
7,
7,
8,
9,
10,
10,
11,
13,
14,
15,
16,
17,
20
},
aid2 {
10,
12,
8,
11,
9,
13,
12,
14,
11,
15,
16,
17,
18,
20,
21,
18,
21
}
}
}
}
}
},
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 { 508, 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 2
},
{
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 3
},
{
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 '00000371C07B30000400000000000000000000000000000000003060
80000000000000814000001E02100000000C0A81982032C082C00000A803257254008200002107
000888012076980860B2C19791942008609400C8C8071C88808E00004000020200200000800004
040040000000000000'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 "N-[2-(7-chloro-3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide"
},
{
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 "N-[2-(7-chloro-3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide"
},
{
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 "N-[2-(7-chloro-3-oxo-4H-quinoxalin-2-yl)phen
yl]propanamide"
},
{
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 "N-[2-(7-chloro-3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide"
},
{
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 "N-[2-(7-chloranyl-3-oxidanylidene-4H-quinoxalin-2-yl)pheny
l]propanamide"
},
{
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 "N-[2-(7-chloro-3-keto-4H-quinoxalin-2-yl)phenyl]propionami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H14ClN3O2/c1-2-15(22)19-12-6-4-3-5-11(12)16-17
(23)21-13-8-7-10(18)9-14(13)20-16/h3-9H,2H2,1H3,(H,19,22)(H,21,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CXTSIXBVSOTPTI-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 { 26, 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 "327.0774544"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H14ClN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "327.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)NC1=CC=CC=C1C2=NC3=C(C=CC(=C3)Cl)NC2=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)NC1=CC=CC=C1C2=NC3=C(C=CC(=C3)Cl)NC2=O"
},
{
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 { 706, 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 "327.0774544"
}
},
count {
heavy-atom 23,
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 27
}
}
}