PC-Compounds ::= {
{
id {
id cid 57167893
},
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,
23,
23,
23,
24,
24,
24,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
41,
41,
42,
43,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50
},
aid2 {
7,
8,
10,
44,
44,
44,
22,
25,
32,
47,
48,
45,
15,
16,
22,
21,
25,
66,
17,
32,
71,
28,
45,
88,
19,
51,
52,
20,
53,
54,
18,
25,
55,
29,
30,
56,
23,
57,
58,
24,
59,
60,
22,
31,
61,
26,
62,
63,
27,
64,
65,
33,
67,
68,
34,
69,
70,
32,
35,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
37,
84,
85,
38,
86,
87,
36,
82,
83,
39,
40,
89,
90,
91,
92,
93,
94,
42,
95,
43,
96,
42,
43,
44,
97,
98,
46,
99,
100,
101,
49,
102,
103,
50,
104,
105,
106,
107,
108,
109,
110,
111
},
order {
single,
single,
double,
single,
single,
single,
double,
double,
double,
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,
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,
double,
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 13,
top 18,
bottom 25,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 12,
top 22,
bottom 31,
below 61,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 14,
top 32,
bottom 35,
below 72,
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,
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 },
{ 54641, 10, -4 },
{ 64641, 10, -4 },
{ 2866, 10, -3 },
{ 44641, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 123923, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 132583, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 69641, 10, -4 },
{ 63301, 10, -4 },
{ 79641, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 66592, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 57932, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
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{ 119938, 10, -4 },
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{ 109703, 10, -4 },
{ 129483, 10, -4 },
{ 137953, 10, -4 },
{ 135683, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 70718, 10, -4 },
{ 63815, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 79641, 10, -4 },
{ 85841, 10, -4 },
{ 79641, 10, -4 }
},
y {
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{ 575, 10, -2 },
{ 575, 10, -2 },
{ -475, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 775, 10, -2 },
{ 675, 10, -2 },
{ 25, 10, -2 },
{ 675, 10, -2 },
{ -475, 10, -2 },
{ -275, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -575, 10, -2 },
{ -425, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -625, 10, -2 },
{ -475, 10, -2 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ -725, 10, -2 },
{ -425, 10, -2 },
{ -175, 10, -2 },
{ -775, 10, -2 },
{ -475, 10, -2 },
{ 125, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ -875, 10, -2 },
{ -425, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ -925, 10, -2 },
{ -475, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 475, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ 575, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 825, 10, -2 },
{ 7616, 10, -3 },
{ 925, 10, -2 },
{ 7616, 10, -3 },
{ -56423, 10, -4 },
{ -63326, 10, -4 },
{ -3775, 10, -3 },
{ -3775, 10, -3 },
{ -94, 10, -2 },
{ -113, 10, -2 },
{ -63577, 10, -4 },
{ -56674, 10, -4 },
{ -5225, 10, -3 },
{ -5225, 10, -3 },
{ -356, 10, -2 },
{ -71423, 10, -4 },
{ -78326, 10, -4 },
{ -3775, 10, -3 },
{ -3775, 10, -3 },
{ -306, 10, -2 },
{ -78577, 10, -4 },
{ -71674, 10, -4 },
{ -5225, 10, -3 },
{ -5225, 10, -3 },
{ 6, 10, -2 },
{ 187, 10, -2 },
{ -275, 10, -2 },
{ -337, 10, -2 },
{ -275, 10, -2 },
{ -7131, 10, -4 },
{ -94, 10, -2 },
{ -17869, 10, -4 },
{ -32869, 10, -4 },
{ -244, 10, -2 },
{ -22131, 10, -4 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ -86423, 10, -4 },
{ -93326, 10, -4 },
{ -3775, 10, -3 },
{ -3775, 10, -3 },
{ 237, 10, -2 },
{ -97869, 10, -4 },
{ -956, 10, -2 },
{ -87131, 10, -4 },
{ -52869, 10, -4 },
{ -506, 10, -2 },
{ -42131, 10, -4 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ 456, 10, -2 },
{ 456, 10, -2 },
{ 22869, 10, -4 },
{ 206, 10, -2 },
{ 12131, 10, -4 },
{ 76674, 10, -4 },
{ 83577, 10, -4 },
{ 82266, 10, -4 },
{ 78281, 10, -4 },
{ 925, 10, -2 },
{ 987, 10, -2 },
{ 925, 10, -2 },
{ 6996, 10, -3 },
{ 7616, 10, -3 },
{ 8236, 10, -3 }
},
style {
annotation {
wedge-down,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
21,
28,
36,
36,
39,
40,
41,
41
},
aid2 {
13,
31,
14,
39,
40,
42,
43,
42,
43
}
}
}
}
}
},
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 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 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
00000000000000010000001F08100020000D28E19816320083C001108842215210800200002000
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)-2-[[(2R)-2-acetamido-3-[4-[diethoxyphosphoryl(difluor
o)methyl]phenyl]propanoyl]amino]-N-[2-(dihexylamino)-1-methyl-2-oxo-ethyl]-3-m
ethyl-butanamide"
},
{
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-[[(2R)-2-acetamido-3-[4-[diethoxyphosphoryl(difluor
o)methyl]phenyl]-1-oxopropyl]amino]-N-[1-(dihexylamino)-1-oxopropan-2-yl]-3-me
thylbutanamide"
},
{
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-[[(2R)-2-acetamido-3-[4-[diethoxyphos
phoryl(difluoro)methyl]phenyl]propanoyl]amino]-N-[1-(dihexylamino)-1-ox
opropan-2-yl]-3-methylbutanamide"
},
{
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-[[(2R)-2-acetamido-3-[4-[diethoxyphosphoryl(difluor
o)methyl]phenyl]propanoyl]amino]-N-[1-(dihexylamino)-1-oxopropan-2-yl]-3-methy
lbutanamide"
},
{
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-[[(2R)-2-acetamido-3-[4-[diethoxyphosphoryl-bis(flu
oranyl)methyl]phenyl]propanoyl]amino]-N-[1-(dihexylamino)-1-oxidanylidene-prop
an-2-yl]-3-methyl-butanamide"
},
{
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-[[(2R)-2-acetamido-3-[4-[diethoxyphosphoryl(difluor
o)methyl]phenyl]propanoyl]amino]-N-[2-(dihexylamino)-2-keto-1-methyl-ethyl]-3-
methyl-butyramide"
},
{
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/c1-9-13-15-17-23-42(24-18-16-14-10-
2)35(46)27(7)39-34(45)32(26(5)6)41-33(44)31(40-28(8)43)25-29-19-21-30(22-20-29
)36(37,38)50(47,48-11-3)49-12-4/h19-22,26-27,31-32H,9-18,23-25H2,1-8H3,(H,39,4
5)(H,40,43)(H,41,44)/t27?,31-,32+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JHBHKJNDMAPDCG-ASXHNKEZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 67, 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 "CCCCCCN(CCCCCC)C(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC1=CC=C(C=C
1)C(F)(F)P(=O)(OCC)OCC)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 "CCCCCCN(CCCCCC)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)(OCC)OCC)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 { 143, 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
}
}
}