PC-Compounds ::= {
{
id {
id cid 69779369
},
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,
42,
43,
44,
45,
46
},
element {
f,
f,
o,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
11,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
22,
22,
23,
23,
24
},
aid2 {
19,
21,
12,
9,
12,
36,
14,
23,
7,
8,
25,
26,
9,
27,
28,
11,
29,
30,
31,
32,
12,
13,
14,
33,
15,
34,
35,
16,
17,
18,
37,
38,
39,
19,
40,
20,
41,
22,
42,
21,
21,
43,
24,
44,
24,
45,
46
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 12,
top 13,
bottom 14,
below 33,
parity clockwise,
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,
42,
43,
44,
45,
46
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 54641, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 5135, 10, -3 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 71962, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 85991, 10, -4 }
},
y {
{ -4, 10, 0 },
{ -5, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 4, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ 33923, 10, -4 },
{ 40826, 10, -4 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ -38, 10, -2 },
{ 41077, 10, -4 },
{ 34174, 10, -4 },
{ 81, 10, -2 },
{ 5, 10, 0 },
{ 562, 10, -2 },
{ 5, 10, 0 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ -162, 10, -2 },
{ -381, 10, -2 },
{ -81, 10, -2 },
{ 162, 10, -2 },
{ 81, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
10,
13,
13,
14,
16,
17,
18,
19,
20,
22,
23
},
aid2 {
14,
23,
12,
16,
17,
18,
19,
20,
22,
21,
21,
24,
24
}
}
}
}
}
},
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 { 38, 10, 1 }
},
{
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 4
},
{
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 8
},
{
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 '00000371E07B21800000000000000000000000000000000000003C40
0000000000000001C000001F00100000000D08C19E0C3E8092C81000A803357754008280203102
2008D8A13864980820FAC0D591842008609600C8C8071888C08E80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-(3,4-difluorophenyl)-N-hexyl-2-(2-pyridyl)acetamide"
},
{
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 "(2S)-2-(3,4-difluorophenyl)-N-hexyl-2-(2-pyridinyl)acetami
de"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-(3,4-difluorophenyl)-N-hexyl-2-pyridi
n-2-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-(3,4-difluorophenyl)-N-hexyl-2-pyridin-2-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[3,4-bis(fluoranyl)phenyl]-N-hexyl-2-pyridin-2-yl-e
thanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-(3,4-difluorophenyl)-N-hexyl-2-(2-pyridyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H22F2N2O/c1-2-3-4-6-12-23-19(24)18(17-8-5-7-11
-22-17)14-9-10-15(20)16(21)13-14/h5,7-11,13,18H,2-4,6,12H2,1H3,(H,23,24)/t18-/
m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NUVQJLZONJMIQV-SFHVURJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 43, 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 "332.17001965"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H22F2N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "332.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCNC(=O)C(C1=CC(=C(C=C1)F)F)C2=CC=CC=N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCNC(=O)[C@@H](C1=CC(=C(C=C1)F)F)C2=CC=CC=N2"
},
{
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 { 42, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "332.17001965"
}
},
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
}
}
}