PC-Compounds ::= {
{
id {
id cid 57000902
},
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
},
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,
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,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34,
35,
36,
38,
38,
38
},
aid2 {
7,
8,
9,
37,
37,
37,
22,
27,
36,
77,
78,
21,
22,
24,
23,
27,
62,
26,
36,
69,
14,
15,
18,
39,
16,
40,
41,
17,
42,
43,
19,
44,
45,
19,
46,
47,
20,
48,
49,
50,
51,
21,
52,
53,
54,
55,
23,
25,
56,
57,
58,
59,
29,
60,
61,
27,
28,
63,
30,
64,
65,
66,
67,
68,
31,
32,
34,
70,
35,
71,
34,
35,
37,
72,
73,
38,
74,
75,
76
},
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 11,
top 22,
bottom 25,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 12,
top 28,
bottom 27,
below 63,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 64641, 10, -4 },
{ 44641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 64641, 10, -4 },
{ 44641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 75252, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 6001, 10, -3 },
{ 51541, 10, -4 },
{ 49272, 10, -4 },
{ 57741, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 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 {
{ 6595, 10, -3 },
{ 5595, 10, -3 },
{ 5595, 10, -3 },
{ -1405, 10, -3 },
{ -405, 10, -3 },
{ 95, 10, -3 },
{ 7595, 10, -3 },
{ 6595, 10, -3 },
{ 6595, 10, -3 },
{ -2905, 10, -3 },
{ -405, 10, -3 },
{ 1595, 10, -3 },
{ -5905, 10, -3 },
{ -6405, 10, -3 },
{ -6405, 10, -3 },
{ -7405, 10, -3 },
{ -7405, 10, -3 },
{ -4905, 10, -3 },
{ -7905, 10, -3 },
{ -4405, 10, -3 },
{ -3405, 10, -3 },
{ -1905, 10, -3 },
{ -1405, 10, -3 },
{ -3405, 10, -3 },
{ -1905, 10, -3 },
{ 1095, 10, -3 },
{ 95, 10, -3 },
{ 1595, 10, -3 },
{ -2905, 10, -3 },
{ 2595, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 4595, 10, -3 },
{ 4095, 10, -3 },
{ 4095, 10, -3 },
{ 1095, 10, -3 },
{ 5595, 10, -3 },
{ 1595, 10, -3 },
{ -5595, 10, -3 },
{ -65127, 10, -4 },
{ -58224, 10, -4 },
{ -58224, 10, -4 },
{ -65127, 10, -4 },
{ -79876, 10, -4 },
{ -72973, 10, -4 },
{ -72973, 10, -4 },
{ -79876, 10, -4 },
{ -50127, 10, -4 },
{ -43224, 10, -4 },
{ -83799, 10, -4 },
{ -83799, 10, -4 },
{ -42973, 10, -4 },
{ -49876, 10, -4 },
{ -35127, 10, -4 },
{ -28224, 10, -4 },
{ -1095, 10, -3 },
{ -28681, 10, -4 },
{ -3715, 10, -3 },
{ -39419, 10, -4 },
{ -13224, 10, -4 },
{ -20127, 10, -4 },
{ -95, 10, -3 },
{ 1715, 10, -3 },
{ 10124, 10, -4 },
{ 17027, 10, -4 },
{ -2905, 10, -3 },
{ -3525, 10, -3 },
{ -2905, 10, -3 },
{ 2215, 10, -3 },
{ 2785, 10, -3 },
{ 2785, 10, -3 },
{ 4405, 10, -3 },
{ 4405, 10, -3 },
{ 21319, 10, -4 },
{ 1905, 10, -3 },
{ 10581, 10, -4 },
{ 7905, 10, -3 },
{ 71319, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
23,
26,
30,
30,
31,
32,
33,
33
},
aid2 {
11,
12,
31,
32,
34,
35,
34,
35
}
}
}
}
}
},
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 { 841, 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 13
},
{
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
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-[[(1R)-1-[3-cyclohexylpropyl(methy
l)carbamoyl]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-[[(2R)-1-[3-cyclohexylpropyl(methy
l)amino]-1-oxobutan-2-yl]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-[[(2R)-1-[3-cyclohex
ylpropyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]-difluorometh
yl]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-[[(2R)-1-[3-cyclohexylpropyl(methy
l)amino]-1-oxobutan-2-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-[[(2R)-1-[3-cyclohexylpropyl(methy
l)amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-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-[[(1R)-1-[3-cyclohexylpropyl(methy
l)carbamoyl]propyl]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/C26H40F2N3O6P/c1-4-22(25(34)31(3)16-8-11-19-9-6-5
-7-10-19)30-24(33)23(29-18(2)32)17-20-12-14-21(15-13-20)26(27,28)38(35,36)37/h
12-15,19,22-23H,4-11,16-17H2,1-3H3,(H,29,32)(H,30,33)(H2,35,36,37)/t22-,23+/m1
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QPFJPSMUHTYLAF-PKTZIBPZSA-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 "559.26227933"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H40F2N3O6P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "559.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C(=O)N(C)CCCC1CCCCC1)NC(=O)C(CC2=CC=C(C=C2)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 "CC[C@H](C(=O)N(C)CCCC1CCCCC1)NC(=O)[C@H](CC2=CC=C(C=C2)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 "559.26227933"
}
},
count {
heavy-atom 38,
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
}
}
}