PC-Compounds ::= {
{
id {
id cid 69345523
},
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,
41
},
element {
f,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
11,
11,
12,
12,
13,
13,
15,
15,
15,
16,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
25
},
aid2 {
24,
10,
14,
10,
13,
29,
17,
20,
14,
40,
41,
8,
9,
10,
26,
14,
27,
28,
11,
12,
18,
30,
19,
31,
16,
20,
16,
17,
22,
32,
23,
21,
33,
21,
34,
35,
36,
24,
37,
25,
38,
25,
39
},
order {
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 9,
below 26,
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,
41
},
conformers {
{
x {
{ 2, 10, 0 },
{ 81282, 10, -4 },
{ 107263, 10, -4 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 98602, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 98602, 10, -4 },
{ 81282, 10, -4 },
{ 107263, 10, -4 },
{ 98602, 10, -4 },
{ 63961, 10, -4 },
{ 98602, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 115923, 10, -4 },
{ 107263, 10, -4 },
{ 63961, 10, -4 },
{ 115923, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 84573, 10, -4 },
{ 87822, 10, -4 },
{ 83836, 10, -4 },
{ 72622, 10, -4 },
{ 107263, 10, -4 },
{ 93233, 10, -4 },
{ 55301, 10, -4 },
{ 121292, 10, -4 },
{ 107263, 10, -4 },
{ 69331, 10, -4 },
{ 121292, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 23284, 10, -4 },
{ 103972, 10, -4 },
{ 93233, 10, -4 }
},
y {
{ -3635, 10, -4 },
{ -18877, 10, -4 },
{ 6123, 10, -4 },
{ -3877, 10, -4 },
{ -23877, 10, -4 },
{ 21123, 10, -4 },
{ -3877, 10, -4 },
{ 6123, 10, -4 },
{ -8877, 10, -4 },
{ -8877, 10, -4 },
{ -3877, 10, -4 },
{ -18877, 10, -4 },
{ -8877, 10, -4 },
{ 11123, 10, -4 },
{ -8877, 10, -4 },
{ -3877, 10, -4 },
{ -18877, 10, -4 },
{ -8877, 10, -4 },
{ -23877, 10, -4 },
{ -18877, 10, -4 },
{ -18877, 10, -4 },
{ -353, 10, -3 },
{ -24223, 10, -4 },
{ -8669, 10, -4 },
{ -19085, 10, -4 },
{ -777, 10, -4 },
{ 11949, 10, -4 },
{ 5047, 10, -4 },
{ 2323, 10, -4 },
{ 2323, 10, -4 },
{ -21977, 10, -4 },
{ 2323, 10, -4 },
{ -5777, 10, -4 },
{ -30077, 10, -4 },
{ -21977, 10, -4 },
{ -21977, 10, -4 },
{ 267, 10, -3 },
{ -30423, 10, -4 },
{ -22205, 10, -4 },
{ 24223, 10, -4 },
{ 24223, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
9,
9,
11,
12,
13,
13,
15,
15,
15,
17,
18,
19,
22,
23,
24
},
aid2 {
17,
20,
8,
11,
12,
18,
19,
16,
20,
16,
17,
22,
23,
21,
21,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 481, 10, 0 }
},
{
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 4
},
{
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 5
},
{
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 '00000371E07B31000000000000000000000000000000000000003C60
80000000000000B1F400001F00100000000D08C19E0C3CC0F2C81000A803357754008280203112
2008D8213874980860F2C09591942008609400C8C8071D88C08E80000000000200000000000000
040000000000000000'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 "(2R)-N-(6-fluoro-3-quinolyl)-2-phenyl-butanediamide"
},
{
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 "(2R)-N-(6-fluoro-3-quinolinyl)-2-phenylbutanediamide"
},
{
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 "(2R)-N-(6-fluoroquinolin-3-yl)-2-phenylbutan
ediamide"
},
{
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 "(2R)-N-(6-fluoroquinolin-3-yl)-2-phenylbutanediamide"
},
{
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 "(2R)-N-(6-fluoranylquinolin-3-yl)-2-phenyl-butanediamide"
},
{
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 "(2R)-N-(6-fluoro-3-quinolyl)-2-phenyl-succinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H16FN3O2/c20-14-6-7-17-13(8-14)9-15(11-22-17)2
3-19(25)16(10-18(21)24)12-4-2-1-3-5-12/h1-9,11,16H,10H2,(H2,21,24)(H,23,25)/t1
6-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HCTOZCOCWIWAQL-MRXNPFEDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
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 "337.12265492"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H16FN3O2"
},
{
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 "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C(CC(=O)N)C(=O)NC2=CN=C3C=CC(=CC3=C2)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)[C@@H](CC(=O)N)C(=O)NC2=CN=C3C=CC(=CC3=C2)F"
},
{
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 { 851, 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 "337.12265492"
}
},
count {
heavy-atom 25,
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
}
}
}