PC-Compounds ::= {
{
id {
id cid 645818
},
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
},
element {
s,
o,
o,
o,
n,
n,
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,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
11,
12,
13,
13,
15,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
22,
22,
22
},
aid2 {
18,
21,
11,
22,
10,
14,
7,
12,
23,
14,
15,
29,
8,
11,
10,
13,
10,
12,
14,
16,
24,
17,
25,
18,
26,
27,
17,
28,
30,
19,
20,
31,
21,
32,
33,
34,
35,
36
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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
},
conformers {
{
x {
{ 91007, 10, -4 },
{ 29176, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 89962, 10, -4 },
{ 99097, 10, -4 },
{ 105788, 10, -4 },
{ 100788, 10, -4 },
{ 20574, 10, -4 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 85287, 10, -4 },
{ 77316, 10, -4 },
{ 14643, 10, -4 },
{ 72641, 10, -4 },
{ 14643, 10, -4 },
{ 100386, 10, -4 },
{ 111954, 10, -4 },
{ 10331, 10, -3 },
{ 17413, 10, -4 },
{ 15241, 10, -4 },
{ 23736, 10, -4 }
},
y {
{ -2222, 10, -4 },
{ -17623, 10, -4 },
{ 22723, 10, -4 },
{ 22723, 10, -4 },
{ -7277, 10, -4 },
{ 7723, 10, -4 },
{ -2277, 10, -4 },
{ 7723, 10, -4 },
{ 7723, 10, -4 },
{ 12723, 10, -4 },
{ -7624, 10, -4 },
{ -2277, 10, -4 },
{ 1307, 10, -3 },
{ 12723, 10, -4 },
{ 12723, 10, -4 },
{ -2485, 10, -4 },
{ 7931, 10, -4 },
{ 7723, 10, -4 },
{ 1179, 10, -3 },
{ 4359, 10, -4 },
{ -4301, 10, -4 },
{ -22723, 10, -4 },
{ -13477, 10, -4 },
{ -5377, 10, -4 },
{ 19269, 10, -4 },
{ 17472, 10, -4 },
{ 17472, 10, -4 },
{ -5606, 10, -4 },
{ 1523, 10, -4 },
{ 11052, 10, -4 },
{ 17855, 10, -4 },
{ 5007, 10, -4 },
{ -9965, 10, -4 },
{ -1739, 10, -3 },
{ -25885, 10, -4 },
{ -28056, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
7,
7,
8,
8,
9,
9,
11,
13,
16,
18,
19,
20
},
aid2 {
18,
21,
7,
12,
8,
11,
10,
13,
10,
12,
16,
17,
17,
19,
20,
21
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 48, 10, 1 }
},
{
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 5
},
{
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 2
},
{
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 4
},
{
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 '00000371C07B30004000000000000000000000000001200000003040
0000000000000081C000001E04100000000C0CC5D806B2C782C004088C02A55650008308802528
104888990F4CC80E263AECB59B8531A864C611F8E9C79AC9B09E00000100000210000000020000
042000000000000000'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 "8-methoxy-4-oxo-N-(2-thienylmethyl)-1H-quinoline-3-carboxa
mide"
},
{
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 "8-methoxy-4-oxo-N-(thiophen-2-ylmethyl)-1H-quinoline-3-car
boxamide"
},
{
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 "8-methoxy-4-oxo-N-(thiophen-2-ylmethyl)-1H-q
uinoline-3-carboxamide"
},
{
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 "8-methoxy-4-oxo-N-(thiophen-2-ylmethyl)-1H-quinoline-3-car
boxamide"
},
{
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 "8-methoxy-4-oxidanylidene-N-(thiophen-2-ylmethyl)-1H-quino
line-3-carboxamide"
},
{
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 "4-keto-8-methoxy-N-(2-thenyl)-1H-quinoline-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H14N2O3S/c1-21-13-6-2-5-11-14(13)17-9-12(15(11
)19)16(20)18-8-10-4-3-7-22-10/h2-7,9H,8H2,1H3,(H,17,19)(H,18,20)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XIIVPABVOIFYAE-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 { 28, 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 "314.07251349"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H14N2O3S"
},
{
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 "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC2=C1NC=C(C2=O)C(=O)NCC3=CC=CS3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC2=C1NC=C(C2=O)C(=O)NCC3=CC=CS3"
},
{
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 { 957, 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 "314.07251349"
}
},
count {
heavy-atom 22,
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
}
}
}