PC-Compounds ::= {
{
id {
id cid 7562607
},
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,
c,
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
},
charge {
{
aid 2,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24
},
aid2 {
8,
5,
11,
12,
6,
9,
8,
10,
30,
6,
7,
25,
8,
13,
14,
10,
19,
20,
15,
26,
16,
27,
17,
28,
18,
29,
21,
31,
21,
32,
22,
33,
22,
34,
23,
35,
24,
36,
37,
38,
24,
39,
40
},
order {
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 2,
top 7,
bottom 6,
below 25,
parity counterclockwise,
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 {
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 6935, 10, -3 },
{ 7801, 10, -3 },
{ 49951, 10, -4 },
{ 67272, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 7801, 10, -3 },
{ 49951, 10, -4 },
{ 81301, 10, -4 },
{ 95331, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 63981, 10, -4 },
{ 95331, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ -219, 10, -2 },
{ 81, 10, -2 },
{ -19, 10, -2 },
{ -219, 10, -2 },
{ -19, 10, -2 },
{ -69, 10, -2 },
{ -69, 10, -2 },
{ -169, 10, -2 },
{ -69, 10, -2 },
{ -169, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ -169, 10, -2 },
{ -19, 10, -2 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ -219, 10, -2 },
{ -69, 10, -2 },
{ -1553, 10, -4 },
{ -22247, 10, -4 },
{ 281, 10, -2 },
{ -169, 10, -2 },
{ -6692, 10, -4 },
{ -17108, 10, -4 },
{ 12, 10, -2 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ 43, 10, -2 },
{ -281, 10, -2 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ -281, 10, -2 },
{ -38, 10, -2 },
{ 4646, 10, -4 },
{ -28446, 10, -4 },
{ 343, 10, -2 },
{ -2, 10, 0 },
{ -3571, 10, -4 },
{ -20229, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
9,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
23
},
aid2 {
11,
12,
6,
9,
8,
10,
2,
8,
13,
14,
10,
19,
20,
15,
16,
17,
18,
21,
21,
22,
22,
23,
24,
24
}
}
}
}
}
},
charge 1,
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 { 477, 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 2
},
{
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 1
},
{
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 '00000371E07B20000000000000000000000000000000000000003C60
8100000000000081D000001E00100000000C28C19A043CC093CC1000A803357754008280203102
2008D8213874980860FAC0D191942008609400C8C8071888808E00000000000000200000000000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(S)-phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-o
ne"
},
{
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 "3-[(S)-phenyl(1-pyridin-1-iumyl)methyl]-1H-quinoxalin-2-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(S)-phenyl(pyridin-1-ium-1-yl)methyl]-1H-
quinoxalin-2-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(S)-phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-o
ne"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(S)-phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-o
ne"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(S)-phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-o
ne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H15N3O/c24-20-18(21-16-11-5-6-12-17(16)22-20)1
9(15-9-3-1-4-10-15)23-13-7-2-8-14-23/h1-14,19H/p+1/t19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YGPRCVHNUFBKKF-IBGZPJMESA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
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 "314.129337142"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H16N3O+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "314.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C=C1)C(C2=NC3=CC=CC=C3NC2=O)[N+]4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C=C1)[C@@H](C2=NC3=CC=CC=C3NC2=O)[N+]4=CC=CC=C4"
},
{
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 { 453, 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 "314.129337142"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}