PC-Compounds ::= {
{
id {
id cid 58918855
},
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
},
element {
p,
p,
f,
f,
f,
f,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
13,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
25,
25,
25,
26,
26,
27,
27,
29,
30,
31,
31,
31,
34,
34,
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
},
aid2 {
8,
9,
12,
28,
10,
11,
14,
33,
28,
28,
33,
33,
23,
38,
39,
41,
42,
32,
18,
23,
53,
20,
60,
61,
32,
40,
64,
19,
21,
47,
26,
27,
22,
23,
48,
32,
49,
50,
24,
51,
52,
34,
35,
28,
29,
30,
29,
54,
30,
55,
56,
57,
33,
36,
37,
36,
58,
37,
59,
62,
63,
43,
65,
66,
44,
67,
68,
69,
70,
71,
45,
72,
73,
46,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
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
}
},
stereo {
tetrahedral {
center 18,
above 15,
top 19,
bottom 21,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 16,
top 22,
bottom 23,
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
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 107942, 10, -4 },
{ 87942, 10, -4 },
{ 50981, 10, -4 },
{ 40981, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 107942, 10, -4 },
{ 2866, 10, -3 },
{ 4232, 10, -3 },
{ 87942, 10, -4 },
{ 115263, 10, -4 },
{ 3232, 10, -3 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 123923, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 112942, 10, -4 },
{ 132583, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 122942, 10, -4 },
{ 2, 10, 0 },
{ 4232, 10, -3 },
{ 92573, 10, -4 },
{ 80622, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 83913, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 66592, 10, -4 },
{ 63301, 10, -4 },
{ 49272, 10, -4 },
{ 123923, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 114019, 10, -4 },
{ 107116, 10, -4 },
{ 135683, 10, -4 },
{ 137953, 10, -4 },
{ 129483, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 32571, 10, -4 },
{ 32571, 10, -4 },
{ 112803, 10, -4 },
{ 106603, 10, -4 },
{ 100403, 10, -4 },
{ 122942, 10, -4 },
{ 129142, 10, -4 },
{ 122942, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 36951, 10, -4 },
{ 4542, 10, -3 },
{ 4769, 10, -3 }
},
y {
{ 5299, 10, -3 },
{ -5201, 10, -3 },
{ 4299, 10, -3 },
{ 4299, 10, -3 },
{ -5567, 10, -3 },
{ -38349, 10, -4 },
{ -1701, 10, -3 },
{ 6299, 10, -3 },
{ 5299, 10, -3 },
{ -5701, 10, -3 },
{ -6067, 10, -3 },
{ 5299, 10, -3 },
{ 1299, 10, -3 },
{ -43349, 10, -4 },
{ -201, 10, -3 },
{ -1201, 10, -3 },
{ -201, 10, -3 },
{ 299, 10, -3 },
{ 1299, 10, -3 },
{ -1701, 10, -3 },
{ -201, 10, -3 },
{ -2701, 10, -3 },
{ -1201, 10, -3 },
{ -3201, 10, -3 },
{ 3299, 10, -3 },
{ 1799, 10, -3 },
{ 1799, 10, -3 },
{ 4299, 10, -3 },
{ 2799, 10, -3 },
{ 2799, 10, -3 },
{ -4201, 10, -3 },
{ 299, 10, -3 },
{ -4701, 10, -3 },
{ -4201, 10, -3 },
{ -2701, 10, -3 },
{ -4701, 10, -3 },
{ -3201, 10, -3 },
{ 6799, 10, -3 },
{ 61651, 10, -4 },
{ 299, 10, -3 },
{ -6701, 10, -3 },
{ -6933, 10, -3 },
{ 7799, 10, -3 },
{ 61651, 10, -4 },
{ -7201, 10, -3 },
{ -7799, 10, -3 },
{ 609, 10, -3 },
{ -1081, 10, -3 },
{ -6759, 10, -4 },
{ -6759, 10, -4 },
{ -32836, 10, -4 },
{ -25933, 10, -4 },
{ 109, 10, -3 },
{ 1489, 10, -3 },
{ 1489, 10, -3 },
{ 3109, 10, -3 },
{ 3109, 10, -3 },
{ -4511, 10, -3 },
{ -2081, 10, -3 },
{ -581, 10, -3 },
{ -1511, 10, -3 },
{ -5321, 10, -3 },
{ -2891, 10, -3 },
{ -821, 10, -3 },
{ 62164, 10, -4 },
{ 69067, 10, -4 },
{ 67756, 10, -4 },
{ 63771, 10, -4 },
{ -2379, 10, -4 },
{ 609, 10, -3 },
{ 836, 10, -3 },
{ -72836, 10, -4 },
{ -65933, 10, -4 },
{ -65345, 10, -4 },
{ -73315, 10, -4 },
{ 7799, 10, -3 },
{ 8419, 10, -3 },
{ 7799, 10, -3 },
{ 55451, 10, -4 },
{ 61651, 10, -4 },
{ 67851, 10, -4 },
{ -6664, 10, -3 },
{ -7511, 10, -3 },
{ -77379, 10, -4 },
{ -8109, 10, -3 },
{ -8336, 10, -3 },
{ -7489, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
19,
19,
20,
24,
24,
25,
25,
26,
27,
31,
31,
34,
35
},
aid2 {
21,
26,
27,
16,
34,
35,
29,
30,
29,
30,
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 13
},
{
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 3
},
{
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
00000000000000014000001F08100020000C28E19816320082C001108842215210808200002000
0008888188048808603A80D1119420086096008888071888C08E40000000000000008000000000
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-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]phen
yl]-N-[1-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-3-(methylamino)-3-oxo-
propyl]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]phen
yl]-N-[1-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-3-(methylamino)-3-oxop
ropyl]propanamide"
},
{
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]phenyl]-N-[1-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-3-(methy
lamino)-3-oxopropyl]propanamide"
},
{
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]phen
yl]-N-[1-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-3-(methylamino)-3-oxop
ropyl]propanamide"
},
{
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]phenyl]-N-[1-[4-[diethoxyphosphoryl-bis(fluoranyl)methyl]phenyl]-3-(methylam
ino)-3-oxidanylidene-propyl]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]phen
yl]-N-[1-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-3-keto-3-(methylamino)
propyl]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/C29H41F4N3O8P2/c1-6-41-45(39,42-7-2)28(30,31)22-1
4-10-20(11-15-22)18-24(34)27(38)36-25(19-26(37)35-5)21-12-16-23(17-13-21)29(32
,33)46(40,43-8-3)44-9-4/h10-17,24-25H,6-9,18-19,34H2,1-5H3,(H,35,37)(H,36,38)/
t24-,25?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XJLZTQIFXGVLTH-SKCDSABHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 24, 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 "697.23050192"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C29H41F4N3O8P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "697.6"
},
{
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(=O)NC(CC(=O)NC)C2=CC=C(C=C2)C
(F)(F)P(=O)(OCC)OCC)N)(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(=O)NC(CC(=O)NC)C2=CC=C(C
=C2)C(F)(F)P(=O)(OCC)OCC)N)(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 { 155, 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 "697.23050192"
}
},
count {
heavy-atom 46,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}