PC-Compounds ::= {
{
id {
id cid 70299355
},
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
},
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,
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,
24,
24,
24,
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,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
41,
42,
44,
44,
44
},
aid2 {
8,
9,
10,
43,
43,
43,
22,
23,
29,
40,
92,
93,
17,
18,
22,
15,
29,
56,
19,
23,
57,
26,
40,
78,
16,
23,
45,
27,
28,
46,
20,
47,
48,
21,
49,
50,
22,
30,
51,
24,
52,
53,
25,
54,
55,
32,
58,
59,
33,
60,
61,
29,
31,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
34,
72,
73,
35,
74,
75,
36,
76,
77,
37,
38,
79,
80,
81,
82,
83,
84,
41,
85,
42,
86,
41,
42,
43,
44,
87,
88,
89,
90,
91
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 12,
top 16,
bottom 23,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 13,
top 22,
bottom 30,
below 51,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 14,
top 31,
bottom 29,
below 62,
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
},
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 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 66592, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 6001, 10, -3 },
{ 57932, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 3732, 10, -3 },
{ 91742, 10, -4 },
{ 97942, 10, -4 },
{ 104142, 10, -4 },
{ 127023, 10, -4 },
{ 129292, 10, -4 },
{ 120823, 10, -4 },
{ 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 {
{ 7095, 10, -3 },
{ 6095, 10, -3 },
{ 6095, 10, -3 },
{ -4405, 10, -3 },
{ -905, 10, -3 },
{ 95, 10, -3 },
{ 595, 10, -3 },
{ 8095, 10, -3 },
{ 7095, 10, -3 },
{ 7095, 10, -3 },
{ -4405, 10, -3 },
{ 95, 10, -3 },
{ -2405, 10, -3 },
{ 2095, 10, -3 },
{ -905, 10, -3 },
{ -1405, 10, -3 },
{ -5405, 10, -3 },
{ -3905, 10, -3 },
{ -2905, 10, -3 },
{ -5905, 10, -3 },
{ -4405, 10, -3 },
{ -3905, 10, -3 },
{ -1405, 10, -3 },
{ -6905, 10, -3 },
{ -3905, 10, -3 },
{ 1595, 10, -3 },
{ -2405, 10, -3 },
{ -905, 10, -3 },
{ 595, 10, -3 },
{ -2405, 10, -3 },
{ 2095, 10, -3 },
{ -7405, 10, -3 },
{ -4405, 10, -3 },
{ 3095, 10, -3 },
{ -8405, 10, -3 },
{ -3905, 10, -3 },
{ 3595, 10, -3 },
{ 3595, 10, -3 },
{ 5095, 10, -3 },
{ 1595, 10, -3 },
{ 4595, 10, -3 },
{ 4595, 10, -3 },
{ 6095, 10, -3 },
{ 2095, 10, -3 },
{ -595, 10, -3 },
{ -785, 10, -3 },
{ -52973, 10, -4 },
{ -59876, 10, -4 },
{ -343, 10, -2 },
{ -343, 10, -2 },
{ -3215, 10, -3 },
{ -60127, 10, -4 },
{ -53224, 10, -4 },
{ -488, 10, -2 },
{ -488, 10, -2 },
{ 405, 10, -3 },
{ -2715, 10, -3 },
{ -67973, 10, -4 },
{ -74876, 10, -4 },
{ -343, 10, -2 },
{ -343, 10, -2 },
{ 2215, 10, -3 },
{ -2405, 10, -3 },
{ -3025, 10, -3 },
{ -2405, 10, -3 },
{ -3681, 10, -4 },
{ -595, 10, -3 },
{ -14419, 10, -4 },
{ -29419, 10, -4 },
{ -2095, 10, -3 },
{ -18681, 10, -4 },
{ 15124, 10, -4 },
{ 22027, 10, -4 },
{ -75127, 10, -4 },
{ -68224, 10, -4 },
{ -488, 10, -2 },
{ -488, 10, -2 },
{ 2715, 10, -3 },
{ -8405, 10, -3 },
{ -9025, 10, -3 },
{ -8405, 10, -3 },
{ -44419, 10, -4 },
{ -3595, 10, -3 },
{ -33681, 10, -4 },
{ 3285, 10, -3 },
{ 3285, 10, -3 },
{ 4905, 10, -3 },
{ 4905, 10, -3 },
{ 26319, 10, -4 },
{ 2405, 10, -3 },
{ 15581, 10, -4 },
{ 8405, 10, -3 },
{ 76319, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
19,
26,
34,
34,
37,
38,
39,
39
},
aid2 {
12,
30,
14,
37,
38,
41,
42,
41,
42
}
}
}
}
}
},
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 { 976, 10, 0 }
},
{
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 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 '00000371F07BB9820000000000000000000000000000000000003000
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-(dipentylamino)-1-met
hyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-3-oxo-propyl]phenyl]-difluor
o-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-(dipentylamino)-1-oxo
propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]-difluor
omethyl]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-(dipent
ylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]p
henyl]-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-(dipentylamino)-1-oxo
propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]-difluor
omethyl]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-(dipentylamino)-1-oxi
danylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-oxi
danylidene-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-(diamylamino)-2-keto-
1-methyl-ethyl]carbamoyl]-2-methyl-propyl]amino]-3-keto-propyl]phenyl]-difluor
o-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/C30H49F2N4O7P/c1-7-9-11-17-36(18-12-10-8-2)29(40)
21(5)33-28(39)26(20(3)4)35-27(38)25(34-22(6)37)19-23-13-15-24(16-14-23)30(31,3
2)44(41,42)43/h13-16,20-21,25-26H,7-12,17-19H2,1-6H3,(H,33,39)(H,34,37)(H,35,3
8)(H2,41,42,43)/t21?,25-,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 "QRHWWAQMSUUIEX-RMFXBNNXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 38, 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 "646.33069324"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C30H49F2N4O7P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "646.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCN(CCCCC)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 "CCCCCN(CCCCC)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 "646.33069324"
}
},
count {
heavy-atom 44,
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
}
}
}