PC-Compounds ::= {
{
id {
id cid 70732975
},
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 {
f,
f,
f,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
15,
16,
16,
17,
17,
18,
18,
20,
20,
21,
22,
22,
23,
24,
24,
25
},
aid2 {
14,
14,
14,
13,
19,
9,
13,
27,
15,
19,
30,
21,
25,
12,
14,
26,
11,
13,
16,
15,
17,
18,
21,
20,
19,
28,
22,
29,
24,
31,
23,
32,
33,
23,
34,
35,
25,
36,
37
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 12,
bottom 14,
below 26,
parity any,
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
},
conformers {
{
x {
{ 4166, 10, -3 },
{ 38, 10, -1 },
{ 5166, 10, -3 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 6069, 10, -3 },
{ 6069, 10, -3 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 29132, 10, -4 },
{ 58612, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 86671, 10, -4 },
{ 86671, 10, -4 }
},
y {
{ 1194, 10, -3 },
{ 256, 10, -2 },
{ 2926, 10, -3 },
{ 56, 10, -2 },
{ -294, 10, -2 },
{ 56, 10, -2 },
{ -294, 10, -2 },
{ 356, 10, -2 },
{ 156, 10, -2 },
{ -94, 10, -2 },
{ -144, 10, -2 },
{ 206, 10, -2 },
{ 6, 10, -2 },
{ 206, 10, -2 },
{ -244, 10, -2 },
{ -144, 10, -2 },
{ -9053, 10, -4 },
{ 156, 10, -2 },
{ -244, 10, -2 },
{ -29747, 10, -4 },
{ 306, 10, -2 },
{ -14192, 10, -4 },
{ -24608, 10, -4 },
{ 206, 10, -2 },
{ 306, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -113, 10, -2 },
{ -2854, 10, -4 },
{ -356, 10, -2 },
{ 94, 10, -2 },
{ -35946, 10, -4 },
{ 337, 10, -2 },
{ -11071, 10, -4 },
{ -27729, 10, -4 },
{ 175, 10, -2 },
{ 337, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
15,
16,
17,
18,
20,
22,
24
},
aid2 {
15,
19,
21,
25,
14,
11,
16,
15,
17,
18,
21,
20,
19,
22,
24,
23,
23,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 562, 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 '00000371C07B31800000000000000000000000000000000000003C40
8000000000000081C000001F00100000000C28C19A143CC092C81000A802357754008280203102
2008D8A13864D80820F2C0D591842008609600C8C9871C88808E00000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-oxo-N-[2,2,2-trifluoro-1-(3-pyridyl)ethyl]-1H-quinoline-
4-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 "2-oxo-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1H-quinolin
e-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-oxo-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1H
-quinoline-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-oxo-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1H-quinoline
-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-oxidanylidene-N-[2,2,2-tris(fluoranyl)-1-pyridin-3-yl-et
hyl]-1H-quinoline-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-keto-N-[2,2,2-trifluoro-1-(3-pyridyl)ethyl]-1H-quinoline
-4-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/C17H12F3N3O2/c18-17(19,20)15(10-4-3-7-21-9-10)23-
16(25)12-8-14(24)22-13-6-2-1-5-11(12)13/h1-9,15H,(H,22,24)(H,23,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NTCKKRNKDOQQLC-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 { 19, 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 "347.08816112"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H12F3N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "347.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC(C3=CN=CC=C3)C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC(C3=CN=CC=C3)C(F)(F)F"
},
{
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 { 711, 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 "347.08816112"
}
},
count {
heavy-atom 25,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}