PC-Compounds ::= {
{
id {
id cid 44330511
},
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,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
35,
36,
37,
39,
39,
39
},
aid2 {
7,
8,
9,
38,
38,
38,
27,
28,
34,
78,
79,
21,
22,
27,
23,
28,
66,
29,
34,
70,
14,
15,
16,
40,
17,
41,
42,
18,
43,
44,
20,
45,
46,
19,
47,
48,
19,
49,
50,
51,
52,
21,
53,
54,
55,
56,
24,
57,
58,
25,
27,
59,
26,
60,
61,
26,
62,
63,
64,
65,
29,
30,
67,
31,
68,
69,
32,
33,
36,
71,
37,
72,
39,
36,
37,
38,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 11,
top 25,
bottom 27,
below 59,
parity clockwise,
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 },
{ 140516, 10, -4 },
{ 140516, 10, -4 },
{ 149176, 10, -4 },
{ 131856, 10, -4 },
{ 149176, 10, -4 },
{ 157836, 10, -4 },
{ 157836, 10, -4 },
{ 131856, 10, -4 },
{ 123195, 10, -4 },
{ 132205, 10, -4 },
{ 111961, 10, -4 },
{ 13443, 10, -3 },
{ 118195, 10, -4 },
{ 128195, 10, -4 },
{ 114186, 10, -4 },
{ 99264, 10, -4 },
{ 89514, 10, -4 },
{ 82713, 10, -4 },
{ 72964, 10, -4 },
{ 66162, 10, -4 },
{ 70016, 10, -4 },
{ 93369, 10, -4 },
{ 53465, 10, -4 },
{ 56412, 10, -4 },
{ 60267, 10, -4 },
{ 43716, 10, -4 },
{ 90421, 10, -4 },
{ 135147, 10, -4 },
{ 13441, 10, -3 },
{ 138395, 10, -4 },
{ 153162, 10, -4 },
{ 145191, 10, -4 },
{ 12575, 10, -3 },
{ 129735, 10, -4 },
{ 145191, 10, -4 },
{ 153162, 10, -4 },
{ 163942, 10, -4 },
{ 159957, 10, -4 },
{ 159957, 10, -4 },
{ 163942, 10, -4 },
{ 137962, 10, -4 },
{ 133976, 10, -4 },
{ 11709, 10, -3 },
{ 121075, 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 },
{ 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 {
{ 27122, 10, -4 },
{ 15147, 10, -4 },
{ 34646, 10, -4 },
{ -6664, 10, -4 },
{ 28432, 10, -4 },
{ 37987, 10, -4 },
{ 29347, 10, -4 },
{ 17372, 10, -4 },
{ 36871, 10, -4 },
{ -4768, 10, -4 },
{ 11545, 10, -4 },
{ 32882, 10, -4 },
{ -34768, 10, -4 },
{ -44768, 10, -4 },
{ -29768, 10, -4 },
{ -29768, 10, -4 },
{ -49768, 10, -4 },
{ -34768, 10, -4 },
{ -44768, 10, -4 },
{ -19768, 10, -4 },
{ -14768, 10, -4 },
{ -429, 10, -4 },
{ 932, 10, -3 },
{ 932, 10, -3 },
{ 17138, 10, -4 },
{ 17138, 10, -4 },
{ -429, 10, -4 },
{ 21101, 10, -4 },
{ 23326, 10, -4 },
{ 15996, 10, -4 },
{ 18221, 10, -4 },
{ 1089, 10, -3 },
{ 27777, 10, -4 },
{ 40212, 10, -4 },
{ 22671, 10, -4 },
{ 13116, 10, -4 },
{ 30002, 10, -4 },
{ 24896, 10, -4 },
{ 49768, 10, -4 },
{ -37868, 10, -4 },
{ -43692, 10, -4 },
{ -50594, 10, -4 },
{ -25019, 10, -4 },
{ -25019, 10, -4 },
{ -28692, 10, -4 },
{ -35594, 10, -4 },
{ -54518, 10, -4 },
{ -54518, 10, -4 },
{ -35845, 10, -4 },
{ -28942, 10, -4 },
{ -50594, 10, -4 },
{ -43692, 10, -4 },
{ -20845, 10, -4 },
{ -13942, 10, -4 },
{ -13692, 10, -4 },
{ -20594, 10, -4 },
{ -6474, 10, -4 },
{ -429, 10, -4 },
{ 4936, 10, -4 },
{ 663, 10, -3 },
{ 14167, 10, -4 },
{ 23183, 10, -4 },
{ 19828, 10, -4 },
{ 19828, 10, -4 },
{ 23183, 10, -4 },
{ 7, 10, -1 },
{ 24706, 10, -4 },
{ 10283, 10, -4 },
{ 12632, 10, -4 },
{ 34262, 10, -4 },
{ 4966, 10, -4 },
{ 32322, 10, -4 },
{ 8571, 10, -4 },
{ 35926, 10, -4 },
{ 51596, 10, -4 },
{ 55693, 10, -4 },
{ 47941, 10, -4 },
{ 24802, 10, -4 },
{ 15545, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
23,
29,
31,
31,
32,
33,
35,
35
},
aid2 {
11,
12,
32,
33,
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 { 887, 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 11
},
{
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-(3-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-(3-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-(3-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-(3-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-(3-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-(3-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/c1-19(33)30-24(18-21-12-14-22(15-13
-21)27(28,29)39(36,37)38)25(34)31-23-11-5-6-16-32(26(23)35)17-7-10-20-8-3-2-4-
9-20/h12-15,20,23-24H,2-11,16-18H2,1H3,(H,30,33)(H,31,34)(H2,36,37,38)/t23-,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 "FFADFKAUBUZNPR-ZEQRLZLVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 35, 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 "CC(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC2CCCCN(C2=O
)CCCC3CCCCC3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)N[C@@H](CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)N[C@H]2C
CCCN(C2=O)CCCC3CCCCC3"
},
{
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 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}