PC-Compounds ::= {
{
id {
id cid 58918849
},
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,
47,
48
},
element {
p,
f,
f,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
5,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
18,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
4,
5,
6,
12,
12,
12,
20,
21,
19,
19,
22,
35,
10,
11,
25,
26,
18,
19,
27,
14,
15,
13,
16,
17,
16,
28,
17,
29,
30,
31,
32,
33,
34,
23,
36,
37,
24,
38,
39,
46,
47,
48,
40,
41,
42,
43,
44,
45
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 9,
top 19,
bottom 18,
below 27,
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,
42,
43,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 5269, 10, -3 },
{ 3269, 10, -3 },
{ 4269, 10, -3 },
{ 5269, 10, -3 },
{ 3269, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5769, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 6769, 10, -3 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 3403, 10, -3 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 2, 10, 0 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 58766, 10, -4 },
{ 51864, 10, -4 },
{ 5755, 10, -3 },
{ 5135, 10, -3 },
{ 4515, 10, -3 },
{ 6769, 10, -3 },
{ 7389, 10, -3 },
{ 6769, 10, -3 },
{ 19169, 10, -4 },
{ 25369, 10, -4 },
{ 31569, 10, -4 }
},
y {
{ 275, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 375, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -225, 10, -2 },
{ -375, 10, -2 },
{ 425, 10, -2 },
{ 3616, 10, -3 },
{ -525, 10, -2 },
{ 525, 10, -2 },
{ 3616, 10, -3 },
{ -28326, 10, -4 },
{ -21423, 10, -4 },
{ -213, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ 56, 10, -2 },
{ 56, 10, -2 },
{ -17131, 10, -4 },
{ -194, 10, -2 },
{ -27869, 10, -4 },
{ -394, 10, -2 },
{ 36674, 10, -4 },
{ 43577, 10, -4 },
{ 42266, 10, -4 },
{ 38281, 10, -4 },
{ 525, 10, -2 },
{ 587, 10, -2 },
{ 525, 10, -2 },
{ 2996, 10, -3 },
{ 3616, 10, -3 },
{ 4236, 10, -3 },
{ -525, 10, -2 },
{ -587, 10, -2 },
{ -525, 10, -2 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
11,
13,
13,
14,
15
},
aid2 {
18,
14,
15,
16,
17,
16,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 443, 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 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 9
},
{
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 '00000371E07A39820000000000000000000000000000000000003000
00000000000000010000001F08100020000D00A19816320082C001108842215210800200002000
000888810800880820328091108420002092000888071888C08E40000000000000008000000000
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)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N,2-
dimethyl-propanamide"
},
{
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)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N,2-
dimethylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]pheny
l]-N,2-dimethylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N,2-
dimethylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-3-[4-[diethoxyphosphoryl-bis(fluoranyl)methyl]phenyl]
-N,2-dimethyl-propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N,2-
dimethyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C16H24F2NO4P/c1-5-22-24(21,23-6-2)16(17,18)14-9-7
-13(8-10-14)11-12(3)15(20)19-4/h7-10,12H,5-6,11H2,1-4H3,(H,19,20)/t12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "STRMGRGAZLPVCQ-LBPRGKRZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 25, 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 "363.14110157"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H24F2NO4P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "363.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOP(=O)(C(C1=CC=C(C=C1)CC(C)C(=O)NC)(F)F)OCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOP(=O)(C(C1=CC=C(C=C1)C[C@H](C)C(=O)NC)(F)F)OCC"
},
{
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 { 646, 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 "363.14110157"
}
},
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
}
}
}