PC-Compounds ::= {
{
id {
id cid 58918874
},
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,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
element {
p,
p,
f,
f,
f,
f,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
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,
2,
2,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
15,
15,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
30,
32,
32,
35,
35,
36,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48
},
aid2 {
8,
9,
13,
31,
10,
11,
14,
33,
31,
31,
33,
33,
22,
41,
42,
43,
44,
34,
19,
22,
55,
34,
40,
71,
18,
22,
24,
49,
21,
50,
51,
20,
34,
52,
23,
53,
54,
28,
32,
30,
35,
56,
57,
58,
26,
31,
36,
28,
38,
29,
33,
37,
59,
30,
39,
60,
36,
61,
37,
62,
63,
64,
65,
66,
67,
68,
69,
70,
72,
73,
74,
45,
75,
76,
46,
77,
78,
47,
79,
80,
48,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 18,
top 22,
bottom 24,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 15,
top 20,
bottom 34,
below 52,
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,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 4732, 10, -3 },
{ 2732, 10, -3 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 4732, 10, -3 },
{ 45981, 10, -4 },
{ 55981, 10, -4 },
{ 63301, 10, -4 },
{ 2732, 10, -3 },
{ 35981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 5232, 10, -3 },
{ 54641, 10, -4 },
{ 60981, 10, -4 },
{ 45981, 10, -4 },
{ 6232, 10, -3 },
{ 54641, 10, -4 },
{ 70981, 10, -4 },
{ 45981, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 6001, 10, -3 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 6001, 10, -3 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 23291, 10, -4 },
{ 31951, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 71962, 10, -4 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 46494, 10, -4 },
{ 53397, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 62057, 10, -4 },
{ 55155, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 6232, 10, -3 },
{ 6852, 10, -3 },
{ 6232, 10, -3 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 70981, 10, -4 },
{ 77181, 10, -4 },
{ 70981, 10, -4 }
},
y {
{ -675, 10, -2 },
{ 675, 10, -2 },
{ -575, 10, -2 },
{ -575, 10, -2 },
{ 575, 10, -2 },
{ 575, 10, -2 },
{ 25, 10, -2 },
{ -775, 10, -2 },
{ -675, 10, -2 },
{ 775, 10, -2 },
{ 675, 10, -2 },
{ 275, 10, -2 },
{ -675, 10, -2 },
{ 675, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ -175, 10, -2 },
{ -475, 10, -2 },
{ -425, 10, -2 },
{ 475, 10, -2 },
{ -325, 10, -2 },
{ 425, 10, -2 },
{ 325, 10, -2 },
{ -575, 10, -2 },
{ -325, 10, -2 },
{ 575, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ -425, 10, -2 },
{ 425, 10, -2 },
{ -475, 10, -2 },
{ 475, 10, -2 },
{ 175, 10, -2 },
{ -825, 10, -2 },
{ -7616, 10, -3 },
{ 825, 10, -2 },
{ 7616, 10, -3 },
{ -925, 10, -2 },
{ -7616, 10, -3 },
{ 925, 10, -2 },
{ 7616, 10, -3 },
{ -187, 10, -2 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ 94, 10, -2 },
{ 18577, 10, -4 },
{ 11674, 10, -4 },
{ -6, 10, -2 },
{ -22869, 10, -4 },
{ -206, 10, -2 },
{ -12131, 10, -4 },
{ -294, 10, -2 },
{ 294, 10, -2 },
{ -294, 10, -2 },
{ 294, 10, -2 },
{ -456, 10, -2 },
{ 456, 10, -2 },
{ -42131, 10, -4 },
{ -506, 10, -2 },
{ -52869, 10, -4 },
{ 52869, 10, -4 },
{ 506, 10, -2 },
{ 42131, 10, -4 },
{ 63, 10, -2 },
{ 12131, 10, -4 },
{ 206, 10, -2 },
{ 22869, 10, -4 },
{ -83577, 10, -4 },
{ -76674, 10, -4 },
{ -78281, 10, -4 },
{ -82266, 10, -4 },
{ 76674, 10, -4 },
{ 83577, 10, -4 },
{ 82266, 10, -4 },
{ 78281, 10, -4 },
{ -925, 10, -2 },
{ -987, 10, -2 },
{ -925, 10, -2 },
{ -8236, 10, -3 },
{ -7616, 10, -3 },
{ -6996, 10, -3 },
{ 925, 10, -2 },
{ 987, 10, -2 },
{ 925, 10, -2 },
{ 6996, 10, -3 },
{ 7616, 10, -3 },
{ 8236, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
19,
21,
21,
23,
23,
25,
25,
26,
27,
27,
29,
32,
35
},
aid2 {
24,
15,
28,
32,
30,
35,
26,
36,
28,
29,
37,
30,
36,
37
}
}
}
}
}
},
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 { 113, 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 12
},
{
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 19
},
{
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 '00000371F07F3DC30000000000000000000000000000000000003060
00000000000000014000001F08100020000D28E19816320082C001108842215210800200002000
000888818800880860328091319420002096008888071888C08EC0000200001000008000040000
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)-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-methyl-ph
enyl]-N-[(1S)-1-[[4-[diethoxyphosphoryl(difluoro)methyl]-3-methyl-phenyl]methy
l]-2-(methylamino)-2-oxo-ethyl]-2-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)-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-methylphe
nyl]-N-[(2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-methylphenyl]-1-(meth
ylamino)-1-oxopropan-2-yl]-2-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)-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-me
thylphenyl]-N-[(2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-
methylphenyl]-1-(methylamino)-1-oxopropan-2-yl]-2-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)-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-methylphe
nyl]-N-[(2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]-3-methylphenyl]-1-(meth
ylamino)-1-oxopropan-2-yl]-2-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)-3-[4-[diethoxyphosphoryl-bis(fluoranyl)methyl]-3-meth
yl-phenyl]-N-[(2S)-3-[4-[diethoxyphosphoryl-bis(fluoranyl)methyl]-3-methyl-phe
nyl]-1-(methylamino)-1-oxidanylidene-propan-2-yl]-2-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)-N-[(1S)-1-[4-[diethoxyphosphoryl(difluoro)methyl]-3-m
ethyl-benzyl]-2-keto-2-(methylamino)ethyl]-3-[4-[diethoxyphosphoryl(difluoro)m
ethyl]-3-methyl-phenyl]-2-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/C32H46F4N2O8P2/c1-9-43-47(41,44-10-2)31(33,34)26-
15-13-24(17-21(26)5)19-23(7)29(39)38-28(30(40)37-8)20-25-14-16-27(22(6)18-25)3
2(35,36)48(42,45-11-3)46-12-4/h13-18,23,28H,9-12,19-20H2,1-8H3,(H,37,40)(H,38,
39)/t23-,28-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KWIYLAJNBZCCRD-FIPFOOKPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 51, 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 "724.26655307"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C32H46F4N2O8P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "724.7"
},
{
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)C(=O)NC(CC2=CC(=C(C=C2)C(F)(
F)P(=O)(OCC)OCC)C)C(=O)NC)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)C(=O)N[C@@H](CC2=CC(=C(C
=C2)C(F)(F)P(=O)(OCC)OCC)C)C(=O)NC)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 { 129, 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 "724.26655307"
}
},
count {
heavy-atom 48,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}