PC-Compounds ::= {
{
id {
id cid 3163694
},
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
11,
21,
7,
11,
24,
8,
9,
10,
21,
30,
8,
10,
15,
9,
12,
11,
14,
17,
13,
25,
16,
20,
16,
26,
18,
27,
28,
19,
29,
19,
31,
32,
33,
34,
35,
22,
23,
36,
37,
38,
39,
40
},
order {
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
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,
38,
39,
40
},
conformers {
{
x {
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 72622, 10, -4 },
{ 46641, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 37702, 10, -4 },
{ 81282, 10, -4 },
{ 28641, 10, -4 },
{ 81282, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 2, 10, 0 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 81282, 10, -4 },
{ 23284, 10, -4 },
{ 81282, 10, -4 },
{ 58592, 10, -4 },
{ 95312, 10, -4 },
{ 95312, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 },
{ 49196, 10, -4 },
{ 53181, 10, -4 },
{ 61501, 10, -4 },
{ 55301, 10, -4 },
{ 49101, 10, -4 }
},
y {
{ -269, 10, -2 },
{ 231, 10, -2 },
{ -269, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ -219, 10, -2 },
{ -119, 10, -2 },
{ -119, 10, -2 },
{ 31, 10, -2 },
{ -219, 10, -2 },
{ -27247, 10, -4 },
{ -22108, 10, -4 },
{ -6553, 10, -4 },
{ -119, 10, -2 },
{ -11692, 10, -4 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ 31, 10, -2 },
{ -27142, 10, -4 },
{ 181, 10, -2 },
{ 231, 10, -2 },
{ 331, 10, -2 },
{ -331, 10, -2 },
{ -33446, 10, -4 },
{ -354, 10, -4 },
{ -181, 10, -2 },
{ -8571, 10, -4 },
{ 143, 10, -2 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 62, 10, -2 },
{ -21784, 10, -4 },
{ -30262, 10, -4 },
{ -32499, 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 {
3,
3,
4,
4,
6,
6,
7,
7,
8,
9,
10,
12,
13,
14,
15,
17,
18
},
aid2 {
7,
11,
8,
9,
10,
15,
9,
12,
11,
14,
17,
13,
16,
16,
18,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 503, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B30000000000000000000000000000000000000003060
80000000000000814000001E00100000000C0881980032C082C00000A803257254008200002102
000888012074980860B2C09591942008609400C8C8071C88808E08000040000200201000008000
040040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phen
yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(6-methyl-3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]p
ropanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(3-keto-6-methyl-4H-quinoxalin-2-yl)phenyl]propionami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H17N3O2/c1-3-16(22)19-13-7-5-4-6-12(13)17-18(2
3)21-15-10-11(2)8-9-14(15)20-17/h4-10H,3H2,1-2H3,(H,19,22)(H,21,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QLGXIJYGIYAPPK-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 24, 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 "307.132076794"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H17N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "307.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(=O)NC1=CC=CC=C1C2=NC3=C(C=C(C=C3)C)NC2=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(=O)NC1=CC=CC=C1C2=NC3=C(C=C(C=C3)C)NC2=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 706, 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 "307.132076794"
}
},
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 -1
}
}
}