PC-Compounds ::= {
{
id {
id cid 58918880
},
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,
49,
50
},
element {
p,
f,
f,
o,
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,
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,
10,
10,
10,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
19,
19,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
4,
5,
6,
11,
11,
11,
21,
22,
20,
16,
35,
36,
20,
25,
41,
11,
14,
17,
13,
15,
18,
16,
26,
27,
15,
19,
28,
20,
29,
18,
30,
31,
32,
33,
34,
23,
37,
38,
24,
39,
40,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 8,
top 13,
bottom 20,
below 29,
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,
47,
48,
49,
50
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 4732, 10, -3 },
{ 2732, 10, -3 },
{ 3732, 10, -3 },
{ 4732, 10, -3 },
{ 2732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 5232, 10, -3 },
{ 45981, 10, -4 },
{ 6232, 10, -3 },
{ 54641, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 23291, 10, -4 },
{ 45981, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 6001, 10, -3 },
{ 54641, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 53397, 10, -4 },
{ 46494, 10, -4 },
{ 6001, 10, -3 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 6232, 10, -3 },
{ 6852, 10, -3 },
{ 6232, 10, -3 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 }
},
y {
{ 275, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 375, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ -425, 10, -2 },
{ -225, 10, -2 },
{ -425, 10, -2 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ -225, 10, -2 },
{ 25, 10, -2 },
{ -75, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ -375, 10, -2 },
{ 425, 10, -2 },
{ 3616, 10, -3 },
{ 525, 10, -2 },
{ 3616, 10, -3 },
{ -525, 10, -2 },
{ -21423, 10, -4 },
{ -28326, 10, -4 },
{ -106, 10, -2 },
{ -213, 10, -2 },
{ 56, 10, -2 },
{ -106, 10, -2 },
{ 12869, 10, -4 },
{ 106, 10, -2 },
{ 2131, 10, -4 },
{ -256, 10, -2 },
{ -163, 10, -2 },
{ 36674, 10, -4 },
{ 43577, 10, -4 },
{ 42266, 10, -4 },
{ 38281, 10, -4 },
{ -394, 10, -2 },
{ 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 {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic
},
aid1 {
10,
10,
12,
12,
14,
16,
17
},
aid2 {
14,
17,
15,
18,
15,
8,
18
}
}
}
}
}
},
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 { 483, 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 7
},
{
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 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 '00000371E07B39820000000000000000000000000000000000003000
00000000000000010000001F08100020000C28E19816320082C001108842215210800200002000
000888818800880860328091119420002092000888071888C08EC0000200001000008000040000
200000000000000000'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-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-m
ethyl-phenyl]-N-methyl-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)-2-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-m
ethylphenyl]-N-methylpropanamide"
},
{
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-amino-3-[4-[diethoxyphosphoryl(difluoro)meth
yl]-3-methylphenyl]-N-methylpropanamide"
},
{
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-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-m
ethylphenyl]-N-methylpropanamide"
},
{
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-azanyl-3-[4-[diethoxyphosphoryl-bis(fluoranyl)methy
l]-3-methyl-phenyl]-N-methyl-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)-2-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-m
ethyl-phenyl]-N-methyl-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/C16H25F2N2O4P/c1-5-23-25(22,24-6-2)16(17,18)13-8-
7-12(9-11(13)3)10-14(19)15(21)20-4/h7-9,14H,5-6,10,19H2,1-4H3,(H,20,21)/t14-/m
0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XRMVIDGJTKZIMZ-AWEZNQCLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 15, 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 "378.15200060"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H25F2N2O4P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "378.35"
},
{
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=C(C=C(C=C1)CC(C(=O)NC)N)C)(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=C(C=C(C=C1)C[C@@H](C(=O)NC)N)C)(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 { 906, 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 "378.15200060"
}
},
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
}
}
}