PC-Compounds ::= {
{
id {
id cid 58918832
},
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
},
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,
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,
22,
22,
23,
23,
24,
24,
24,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
31,
31,
32,
32,
34,
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
},
aid2 {
8,
9,
13,
30,
10,
11,
14,
33,
30,
30,
33,
33,
21,
39,
40,
41,
42,
25,
18,
21,
53,
25,
38,
65,
19,
21,
24,
47,
20,
25,
48,
22,
49,
50,
23,
51,
52,
27,
28,
31,
32,
54,
55,
56,
30,
34,
35,
34,
57,
35,
58,
33,
36,
37,
36,
59,
37,
60,
61,
62,
63,
64,
66,
67,
68,
43,
69,
70,
44,
71,
72,
45,
73,
74,
46,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
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,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 19,
top 21,
bottom 24,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 15,
top 20,
bottom 25,
below 48,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 73301, 10, -4 },
{ 53301, 10, -4 },
{ 64641, 10, -4 },
{ 44641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 73301, 10, -4 },
{ 54641, 10, -4 },
{ 64641, 10, -4 },
{ 3732, 10, -3 },
{ 53301, 10, -4 },
{ 44641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 78301, 10, -4 },
{ 63301, 10, -4 },
{ 69641, 10, -4 },
{ 71962, 10, -4 },
{ 88301, 10, -4 },
{ 63301, 10, -4 },
{ 79641, 10, -4 },
{ 54641, 10, -4 },
{ 5135, 10, -3 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 40611, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 2866, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 72475, 10, -4 },
{ 79378, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 70718, 10, -4 },
{ 63815, 10, -4 },
{ 65762, 10, -4 },
{ 71962, 10, -4 },
{ 78162, 10, -4 },
{ 88301, 10, -4 },
{ 94501, 10, -4 },
{ 88301, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 79641, 10, -4 },
{ 85841, 10, -4 },
{ 79641, 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 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ -475, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 475, 10, -2 },
{ -575, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 575, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ 425, 10, -2 },
{ 425, 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 },
{ 94, 10, -2 },
{ -18577, 10, -4 },
{ -11674, 10, -4 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ -6, 10, -2 },
{ -12131, 10, -4 },
{ -206, 10, -2 },
{ -22869, 10, -4 },
{ -294, 10, -2 },
{ -294, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ 456, 10, -2 },
{ 456, 10, -2 },
{ 63, 10, -2 },
{ 22869, 10, -4 },
{ 206, 10, -2 },
{ 12131, 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-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
18,
22,
22,
23,
23,
26,
26,
27,
28,
29,
29,
31,
32
},
aid2 {
24,
15,
27,
28,
31,
32,
34,
35,
34,
35,
36,
37,
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 { 105, 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 '00000371F07B3DC30000000000000000000000000000000000003060
00000000000000014000001F08100020000D28E19816320082C001108842215210800200002000
000888818800880860328091319420002096008888071888C08E40000000000000008000000000
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-[(
1S)-1-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-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]phenyl]-N-[(
2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(methylamino)-1-oxoprop
an-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]pheny
l]-N-[(2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(m
ethylamino)-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]phenyl]-N-[(
2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(methylamino)-1-oxoprop
an-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]phenyl]
-N-[(2S)-3-[4-[diethoxyphosphoryl-bis(fluoranyl)methyl]phenyl]-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]benz
yl]-2-keto-2-(methylamino)ethyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phen
yl]-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/C30H42F4N2O8P2/c1-7-41-45(39,42-8-2)29(31,32)24-1
5-11-22(12-16-24)19-21(5)27(37)36-26(28(38)35-6)20-23-13-17-25(18-14-23)30(33,
34)46(40,43-9-3)44-10-4/h11-18,21,26H,7-10,19-20H2,1-6H3,(H,35,38)(H,36,37)/t2
1-,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QDELBVPJBJIZLS-LVXARBLLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 44, 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 "696.23525295"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C30H42F4N2O8P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "696.6"
},
{
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(CC2=CC=C(C=C2)C(F)(F)
P(=O)(OCC)OCC)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)N[C@@H](CC2=CC=C(C=C
2)C(F)(F)P(=O)(OCC)OCC)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 { 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 "696.23525295"
}
},
count {
heavy-atom 46,
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
}
}
}