PC-Compounds ::= {
{
id {
id cid 70237326
},
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
},
element {
p,
f,
f,
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,
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,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
35,
36,
37,
38,
38,
38
},
aid2 {
7,
8,
9,
39,
39,
39,
22,
28,
32,
78,
79,
14,
21,
22,
23,
28,
66,
29,
32,
70,
14,
15,
16,
40,
20,
41,
17,
42,
43,
18,
44,
45,
19,
46,
47,
19,
48,
49,
50,
51,
27,
52,
53,
24,
54,
55,
23,
25,
56,
26,
57,
58,
26,
59,
60,
61,
62,
63,
64,
65,
29,
30,
67,
31,
68,
69,
33,
34,
38,
36,
71,
37,
72,
36,
37,
39,
73,
74,
75,
76,
77
},
order {
single,
single,
double,
single,
single,
single,
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,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 10,
top 13,
bottom 20,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 11,
top 25,
bottom 22,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 12,
top 30,
bottom 28,
below 67,
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
},
conformers {
{
x {
{ 33966, 10, -4 },
{ 4149, 10, -3 },
{ 45941, 10, -4 },
{ 106367, 10, -4 },
{ 106065, 10, -4 },
{ 103118, 10, -4 },
{ 24217, 10, -4 },
{ 31741, 10, -4 },
{ 36192, 10, -4 },
{ 123195, 10, -4 },
{ 102211, 10, -4 },
{ 86567, 10, -4 },
{ 131856, 10, -4 },
{ 123195, 10, -4 },
{ 131856, 10, -4 },
{ 140516, 10, -4 },
{ 140516, 10, -4 },
{ 149176, 10, -4 },
{ 149176, 10, -4 },
{ 114535, 10, -4 },
{ 132205, 10, -4 },
{ 114186, 10, -4 },
{ 111961, 10, -4 },
{ 13443, 10, -3 },
{ 118195, 10, -4 },
{ 128195, 10, -4 },
{ 114535, 10, -4 },
{ 99264, 10, -4 },
{ 89514, 10, -4 },
{ 82713, 10, -4 },
{ 72964, 10, -4 },
{ 93369, 10, -4 },
{ 66162, 10, -4 },
{ 70016, 10, -4 },
{ 53465, 10, -4 },
{ 56412, 10, -4 },
{ 60267, 10, -4 },
{ 90421, 10, -4 },
{ 43716, 10, -4 },
{ 131856, 10, -4 },
{ 117826, 10, -4 },
{ 12575, 10, -3 },
{ 129735, 10, -4 },
{ 144501, 10, -4 },
{ 136531, 10, -4 },
{ 136531, 10, -4 },
{ 144501, 10, -4 },
{ 155282, 10, -4 },
{ 151297, 10, -4 },
{ 151297, 10, -4 },
{ 155282, 10, -4 },
{ 112415, 10, -4 },
{ 108429, 10, -4 },
{ 133585, 10, -4 },
{ 138405, 10, -4 },
{ 107577, 10, -4 },
{ 140016, 10, -4 },
{ 138296, 10, -4 },
{ 119575, 10, -4 },
{ 112609, 10, -4 },
{ 133781, 10, -4 },
{ 126816, 10, -4 },
{ 108335, 10, -4 },
{ 114535, 10, -4 },
{ 120735, 10, -4 },
{ 97994, 10, -4 },
{ 8347, 10, -3 },
{ 80304, 10, -4 },
{ 87921, 10, -4 },
{ 80522, 10, -4 },
{ 67989, 10, -4 },
{ 74233, 10, -4 },
{ 52195, 10, -4 },
{ 58439, 10, -4 },
{ 96346, 10, -4 },
{ 88594, 10, -4 },
{ 84496, 10, -4 },
{ 2, 10, 0 },
{ 25817, 10, -4 }
},
y {
{ 19622, 10, -4 },
{ 7647, 10, -4 },
{ 27146, 10, -4 },
{ -14164, 10, -4 },
{ 20932, 10, -4 },
{ 30487, 10, -4 },
{ 21847, 10, -4 },
{ 9872, 10, -4 },
{ 29371, 10, -4 },
{ -12268, 10, -4 },
{ 4045, 10, -4 },
{ 25382, 10, -4 },
{ -27268, 10, -4 },
{ -22268, 10, -4 },
{ -37268, 10, -4 },
{ -22268, 10, -4 },
{ -42268, 10, -4 },
{ -27268, 10, -4 },
{ -37268, 10, -4 },
{ -27268, 10, -4 },
{ -7929, 10, -4 },
{ -7929, 10, -4 },
{ 182, 10, -3 },
{ 182, 10, -3 },
{ 9638, 10, -4 },
{ 9638, 10, -4 },
{ -37268, 10, -4 },
{ 13601, 10, -4 },
{ 15826, 10, -4 },
{ 8496, 10, -4 },
{ 10721, 10, -4 },
{ 32712, 10, -4 },
{ 339, 10, -3 },
{ 20277, 10, -4 },
{ 15171, 10, -4 },
{ 5616, 10, -4 },
{ 22502, 10, -4 },
{ 42268, 10, -4 },
{ 17396, 10, -4 },
{ -21068, 10, -4 },
{ -19168, 10, -4 },
{ -36192, 10, -4 },
{ -43094, 10, -4 },
{ -17519, 10, -4 },
{ -17519, 10, -4 },
{ -47018, 10, -4 },
{ -47018, 10, -4 },
{ -28345, 10, -4 },
{ -21442, 10, -4 },
{ -43094, 10, -4 },
{ -36192, 10, -4 },
{ -21442, 10, -4 },
{ -28345, 10, -4 },
{ -13974, 10, -4 },
{ -7929, 10, -4 },
{ -2564, 10, -4 },
{ -87, 10, -3 },
{ 6667, 10, -4 },
{ 15683, 10, -4 },
{ 12328, 10, -4 },
{ 12328, 10, -4 },
{ 15683, 10, -4 },
{ -37268, 10, -4 },
{ -43468, 10, -4 },
{ -37268, 10, -4 },
{ -5, 10, -2 },
{ 17206, 10, -4 },
{ 2782, 10, -4 },
{ 5132, 10, -4 },
{ 26761, 10, -4 },
{ -2534, 10, -4 },
{ 24822, 10, -4 },
{ 1071, 10, -4 },
{ 28426, 10, -4 },
{ 44096, 10, -4 },
{ 48193, 10, -4 },
{ 40441, 10, -4 },
{ 17302, 10, -4 },
{ 8045, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
23,
29,
31,
31,
33,
34,
35,
35
},
aid2 {
20,
11,
12,
33,
34,
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 { 902, 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 8
},
{
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 4
},
{
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 10
},
{
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 '00000371F07B39820000000000000000000000000000000000003060
00000580000000010000001F08100820000D28C19814320083C000108842215210800200002000
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-[[(3S)-1-(1-cyclohexylpropyl)-2-ox
o-azepan-3-yl]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-[[(3S)-1-(1-cyclohexylpropyl)-2-ox
o-3-azepanyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]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-[[(3S)-1-(1-cyclohex
ylpropyl)-2-oxoazepan-3-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphoni
c 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-[[(3S)-1-(1-cyclohexylpropyl)-2-ox
oazepan-3-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]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-[[(3S)-1-(1-cyclohexylpropyl)-2-ox
idanylidene-azepan-3-yl]amino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)me
thyl]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-[[(3S)-1-(1-cyclohexylpropyl)-2-ke
to-azepan-3-yl]amino]-3-keto-propyl]phenyl]-difluoro-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/C27H40F2N3O6P/c1-3-24(20-9-5-4-6-10-20)32-16-8-7-
11-22(26(32)35)31-25(34)23(30-18(2)33)17-19-12-14-21(15-13-19)27(28,29)39(36,3
7)38/h12-15,20,22-24H,3-11,16-17H2,1-2H3,(H,30,33)(H,31,34)(H2,36,37,38)/t22-,
23-,24?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ISNRGMGBTNIHHG-NTZARQNWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 33, 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 "571.26227933"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H40F2N3O6P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "571.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C1CCCCC1)N2CCCCC(C2=O)NC(=O)C(CC3=CC=C(C=C3)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 "CCC(C1CCCCC1)N2CCCC[C@@H](C2=O)NC(=O)[C@H](CC3=CC=C(C=C3)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 { 136, 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 "571.26227933"
}
},
count {
heavy-atom 39,
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
}
}
}