PC-Compounds ::= {
{
id {
id cid 654799
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
11,
12,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25
},
aid2 {
10,
16,
11,
17,
14,
19,
9,
18,
28,
19,
20,
36,
23,
25,
9,
12,
14,
13,
11,
12,
13,
26,
27,
15,
18,
19,
17,
29,
30,
31,
32,
33,
21,
34,
35,
22,
23,
24,
37,
38,
25,
39,
40
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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 {
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 64144, 10, -4 },
{ 81923, 10, -4 },
{ 6426, 10, -3 },
{ 90641, 10, -4 },
{ 116679, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 6426, 10, -3 },
{ 73321, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 73321, 10, -4 },
{ 81962, 10, -4 },
{ 99282, 10, -4 },
{ 107961, 10, -4 },
{ 116602, 10, -4 },
{ 108, 10, -1 },
{ 125282, 10, -4 },
{ 12532, 10, -3 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 64188, 10, -4 },
{ 17909, 10, -4 },
{ 13891, 10, -4 },
{ 13891, 10, -4 },
{ 17909, 10, -4 },
{ 78678, 10, -4 },
{ 103249, 10, -4 },
{ 95278, 10, -4 },
{ 90665, 10, -4 },
{ 116578, 10, -4 },
{ 102643, 10, -4 },
{ 130639, 10, -4 },
{ 130702, 10, -4 }
},
y {
{ 8447, 10, -4 },
{ -12246, 10, -4 },
{ 18446, 10, -4 },
{ 18342, 10, -4 },
{ -12246, 10, -4 },
{ 3375, 10, -4 },
{ -11525, 10, -4 },
{ 31, 10, -2 },
{ -69, 10, -2 },
{ 31, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ -119, 10, -2 },
{ 8447, 10, -4 },
{ 3308, 10, -4 },
{ 3308, 10, -4 },
{ -7108, 10, -4 },
{ -7108, 10, -4 },
{ 8342, 10, -4 },
{ 8408, 10, -4 },
{ 3442, 10, -4 },
{ 8475, 10, -4 },
{ -6558, 10, -4 },
{ 3509, 10, -4 },
{ -6491, 10, -4 },
{ 143, 10, -2 },
{ -181, 10, -2 },
{ -18446, 10, -4 },
{ 9145, 10, -4 },
{ 2247, 10, -4 },
{ -6047, 10, -4 },
{ -12945, 10, -4 },
{ -10229, 10, -4 },
{ 13173, 10, -4 },
{ 13142, 10, -4 },
{ -2825, 10, -4 },
{ 14675, 10, -4 },
{ -9679, 10, -4 },
{ 6629, 10, -4 },
{ -9571, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
8,
8,
9,
10,
10,
11,
14,
15,
21,
21,
22,
24
},
aid2 {
9,
18,
23,
25,
9,
12,
14,
13,
11,
12,
13,
15,
18,
22,
23,
24,
25
}
}
}
}
}
},
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 { 565, 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 6
},
{
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 '00000371C07B38000000000000000000000000000000000000003C48
8100000000000091C000001E00100000000C0CE19A063CC692C81400A802B57754008288203522
2008D8A13EECD80D26FACCF59B8639AAE6D619CAE9C7BADDB3DE20400102000240004080020400
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "9-oxo-N-(3-pyridylmethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-
g]quinoline-8-carboxamide"
},
{
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 "9-oxo-N-(3-pyridinylmethyl)-3,6-dihydro-2H-[1,4]dioxino[2,
3-g]quinoline-8-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "9-oxo-N-(pyridin-3-ylmethyl)-3,6-dihydro-2H-
[1,4]dioxino[2,3-g]quinoline-8-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "9-oxo-N-(pyridin-3-ylmethyl)-3,6-dihydro-2H-[1,4]dioxino[2
,3-g]quinoline-8-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "9-oxidanylidene-N-(pyridin-3-ylmethyl)-3,6-dihydro-2H-[1,4
]dioxino[2,3-g]quinoline-8-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "9-keto-N-(3-pyridylmethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3
-g]quinoline-8-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H15N3O4/c22-17-12-6-15-16(25-5-4-24-15)7-14(12
)20-10-13(17)18(23)21-9-11-2-1-3-19-8-11/h1-3,6-8,10H,4-5,9H2,(H,20,22)(H,21,2
3)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BMCGIWXTTHMTSP-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 { 17, 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 "337.10625597"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H15N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "337.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1COC2=C(O1)C=C3C(=C2)NC=C(C3=O)C(=O)NCC4=CN=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1COC2=C(O1)C=C3C(=C2)NC=C(C3=O)C(=O)NCC4=CN=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 { 896, 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 "337.10625597"
}
},
count {
heavy-atom 25,
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
}
}
}