PC-Compounds ::= {
{
id {
id cid 70299260
},
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,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111
},
element {
p,
f,
f,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
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,
6,
7,
8,
9,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
45,
46,
46,
46,
47,
48,
50,
50,
50
},
aid2 {
8,
9,
10,
49,
49,
49,
24,
29,
38,
45,
110,
111,
15,
16,
24,
21,
29,
74,
25,
38,
79,
35,
45,
102,
17,
51,
52,
18,
53,
54,
19,
55,
56,
20,
57,
58,
22,
59,
60,
23,
61,
62,
24,
32,
63,
27,
64,
65,
28,
66,
67,
26,
29,
68,
33,
34,
69,
30,
70,
71,
31,
72,
73,
36,
75,
76,
37,
77,
78,
80,
81,
82,
83,
84,
85,
86,
87,
88,
38,
39,
89,
41,
90,
91,
42,
92,
93,
40,
94,
95,
43,
44,
96,
97,
98,
99,
100,
101,
47,
103,
48,
104,
50,
47,
48,
49,
105,
106,
107,
108,
109
},
order {
single,
single,
double,
single,
single,
single,
double,
double,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 12,
top 24,
bottom 32,
below 63,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 13,
top 26,
bottom 29,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 14,
top 39,
bottom 38,
below 89,
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,
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,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 64641, 10, -4 },
{ 44641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 64641, 10, -4 },
{ 44641, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 123923, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 132583, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 141244, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 115263, 10, -4 },
{ 149904, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 66592, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 127908, 10, -4 },
{ 119938, 10, -4 },
{ 57932, 10, -4 },
{ 112708, 10, -4 },
{ 108723, 10, -4 },
{ 128598, 10, -4 },
{ 136569, 10, -4 },
{ 6001, 10, -3 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 45981, 10, -4 },
{ 100497, 10, -4 },
{ 104482, 10, -4 },
{ 145229, 10, -4 },
{ 137258, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 112163, 10, -4 },
{ 120632, 10, -4 },
{ 118363, 10, -4 },
{ 146804, 10, -4 },
{ 155273, 10, -4 },
{ 153004, 10, -4 },
{ 3732, 10, -3 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 6001, 10, -3 },
{ 67741, 10, -4 }
},
y {
{ 8095, 10, -3 },
{ 7095, 10, -3 },
{ 7095, 10, -3 },
{ -3405, 10, -3 },
{ 95, 10, -3 },
{ 1095, 10, -3 },
{ 1595, 10, -3 },
{ 9095, 10, -3 },
{ 8095, 10, -3 },
{ 8095, 10, -3 },
{ -3405, 10, -3 },
{ -1405, 10, -3 },
{ 1095, 10, -3 },
{ 3095, 10, -3 },
{ -4405, 10, -3 },
{ -2905, 10, -3 },
{ -4905, 10, -3 },
{ -3405, 10, -3 },
{ -5905, 10, -3 },
{ -2905, 10, -3 },
{ -1905, 10, -3 },
{ -6405, 10, -3 },
{ -3405, 10, -3 },
{ -2905, 10, -3 },
{ 95, 10, -3 },
{ -405, 10, -3 },
{ -7405, 10, -3 },
{ -2905, 10, -3 },
{ -405, 10, -3 },
{ -7905, 10, -3 },
{ -3405, 10, -3 },
{ -1405, 10, -3 },
{ -1405, 10, -3 },
{ 95, 10, -3 },
{ 2595, 10, -3 },
{ -8905, 10, -3 },
{ -2905, 10, -3 },
{ 1595, 10, -3 },
{ 3095, 10, -3 },
{ 4095, 10, -3 },
{ -9405, 10, -3 },
{ -3405, 10, -3 },
{ 4595, 10, -3 },
{ 4595, 10, -3 },
{ 2595, 10, -3 },
{ 6095, 10, -3 },
{ 5595, 10, -3 },
{ 5595, 10, -3 },
{ 7095, 10, -3 },
{ 3095, 10, -3 },
{ -42973, 10, -4 },
{ -49876, 10, -4 },
{ -243, 10, -2 },
{ -243, 10, -2 },
{ -50127, 10, -4 },
{ -43224, 10, -4 },
{ -388, 10, -2 },
{ -388, 10, -2 },
{ -57973, 10, -4 },
{ -64876, 10, -4 },
{ -243, 10, -2 },
{ -243, 10, -2 },
{ -2215, 10, -3 },
{ -65127, 10, -4 },
{ -58224, 10, -4 },
{ -388, 10, -2 },
{ -388, 10, -2 },
{ 405, 10, -3 },
{ 215, 10, -3 },
{ -72973, 10, -4 },
{ -79876, 10, -4 },
{ -243, 10, -2 },
{ -243, 10, -2 },
{ -1715, 10, -3 },
{ -80127, 10, -4 },
{ -73224, 10, -4 },
{ -388, 10, -2 },
{ -388, 10, -2 },
{ 1405, 10, -3 },
{ -19419, 10, -4 },
{ -1095, 10, -3 },
{ -8681, 10, -4 },
{ -1405, 10, -3 },
{ -2025, 10, -3 },
{ -1405, 10, -3 },
{ 6319, 10, -4 },
{ 405, 10, -3 },
{ -4419, 10, -4 },
{ 3215, 10, -3 },
{ -87973, 10, -4 },
{ -94876, 10, -4 },
{ -243, 10, -2 },
{ -243, 10, -2 },
{ 25124, 10, -4 },
{ 32027, 10, -4 },
{ -99419, 10, -4 },
{ -9715, 10, -3 },
{ -88681, 10, -4 },
{ -39419, 10, -4 },
{ -3715, 10, -3 },
{ -28681, 10, -4 },
{ 3715, 10, -3 },
{ 4285, 10, -3 },
{ 4285, 10, -3 },
{ 5905, 10, -3 },
{ 5905, 10, -3 },
{ 36319, 10, -4 },
{ 3405, 10, -3 },
{ 25581, 10, -4 },
{ 9405, 10, -3 },
{ 86319, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
21,
25,
35,
40,
40,
43,
44,
46,
46
},
aid2 {
32,
13,
14,
43,
44,
47,
48,
47,
48
}
}
}
}
}
},
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 { 107, 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 9
},
{
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 5
},
{
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 25
},
{
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 '00000371F07FB9820000000000000000000000000000000000003000
00000000000000010000001F08100820000D28C19814320083C000108842215210800200002000
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 "[[4-[(2S)-2-acetamido-3-[[(1S)-1-[[2-(dioctylamino)-1-meth
yl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-3-oxo-propyl]phenyl]-difluoro
-methyl]phosphonic acid"
},
{
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 "[[4-[(2S)-2-acetamido-3-[[(2S)-1-[[1-(dioctylamino)-1-oxop
ropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]-difluoro
methyl]phosphonic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[[4-[(2S)-2-acetamido-3-[[(2S)-1-[[1-(diocty
lamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]ph
enyl]-difluoromethyl]phosphonic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[[4-[(2S)-2-acetamido-3-[[(2S)-1-[[1-(dioctylamino)-1-oxop
ropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]-difluoro
methyl]phosphonic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[[4-[(2S)-2-acetamido-3-[[(2S)-1-[[1-(dioctylamino)-1-oxid
anylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-oxid
anylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[[4-[(2S)-2-acetamido-3-[[(1S)-1-[[2-(dioctylamino)-2-keto
-1-methyl-ethyl]carbamoyl]-2-methyl-propyl]amino]-3-keto-propyl]phenyl]-difluo
ro-methyl]phosphonic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C36H61F2N4O7P/c1-7-9-11-13-15-17-23-42(24-18-16-1
4-12-10-8-2)35(46)27(5)39-34(45)32(26(3)4)41-33(44)31(40-28(6)43)25-29-19-21-3
0(22-20-29)36(37,38)50(47,48)49/h19-22,26-27,31-32H,7-18,23-25H2,1-6H3,(H,39,4
5)(H,40,43)(H,41,44)(H2,47,48,49)/t27?,31-,32-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "USKXYXJMYRIFHE-HUSUQQPPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 71, 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 "730.42459362"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C36H61F2N4O7P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "730.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCN(CCCCCCCC)C(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC1=CC=C
(C=C1)C(F)(F)P(=O)(O)O)NC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCN(CCCCCCCC)C(=O)C(C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](
CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)NC(=O)C"
},
{
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 { 165, 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 "730.42459362"
}
},
count {
heavy-atom 50,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}