PC-Compounds ::= {
{
id {
id cid 72706057
},
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
},
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,
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,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
17,
18,
18,
19,
19,
19,
20,
21,
22,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28
},
aid2 {
6,
7,
8,
23,
23,
23,
16,
22,
49,
50,
28,
13,
22,
32,
16,
25,
37,
24,
46,
47,
14,
16,
29,
15,
30,
31,
17,
18,
20,
33,
21,
34,
20,
21,
23,
35,
36,
24,
26,
38,
27,
28,
39,
40,
41,
42,
43,
44,
45,
48
},
order {
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 10,
top 14,
bottom 16,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 12,
top 26,
bottom 22,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 11,
top 27,
bottom 28,
below 39,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 81962, 10, -4 },
{ 61962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 81962, 10, -4 },
{ 61962, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 68671, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 57932, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 45981, 10, -4 },
{ 77331, 10, -4 },
{ 3732, 10, -3 },
{ 60201, 10, -4 },
{ 57932, 10, -4 },
{ 66401, 10, -4 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 80622, 10, -4 },
{ 85991, 10, -4 },
{ 2866, 10, -3 },
{ 77331, 10, -4 },
{ 85062, 10, -4 }
},
y {
{ 3905, 10, -3 },
{ 2905, 10, -3 },
{ 2905, 10, -3 },
{ -95, 10, -3 },
{ -2595, 10, -3 },
{ 4905, 10, -3 },
{ 3905, 10, -3 },
{ 3905, 10, -3 },
{ -1095, 10, -3 },
{ -2595, 10, -3 },
{ -1595, 10, -3 },
{ -4595, 10, -3 },
{ -1595, 10, -3 },
{ -1095, 10, -3 },
{ -95, 10, -3 },
{ -1095, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ 1905, 10, -3 },
{ 1405, 10, -3 },
{ 1405, 10, -3 },
{ -3095, 10, -3 },
{ 2905, 10, -3 },
{ -4095, 10, -3 },
{ -1095, 10, -3 },
{ -4595, 10, -3 },
{ -95, 10, -3 },
{ -1595, 10, -3 },
{ -1905, 10, -3 },
{ -16776, 10, -4 },
{ -9873, 10, -4 },
{ -2905, 10, -3 },
{ 95, 10, -3 },
{ 95, 10, -3 },
{ 1715, 10, -3 },
{ 1715, 10, -3 },
{ -2215, 10, -3 },
{ -3785, 10, -3 },
{ -1715, 10, -3 },
{ -40581, 10, -4 },
{ -4905, 10, -3 },
{ -51319, 10, -4 },
{ -95, 10, -3 },
{ 525, 10, -3 },
{ -95, 10, -3 },
{ -5215, 10, -3 },
{ -4285, 10, -3 },
{ -2215, 10, -3 },
{ 5215, 10, -3 },
{ 44419, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down
},
aid1 {
13,
15,
15,
17,
18,
19,
19,
24,
25
},
aid2 {
10,
17,
18,
20,
21,
20,
21,
12,
11
}
}
}
}
}
},
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 { 622, 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 9
},
{
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 '00000371E07B39820000000000000000000000000000000000003000
00000000000000010000001F08100820000C28E19816320082C000108842295290800200002000
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-[[(2S)-2-aminopropanoyl]amino]-3-[[(1S)-1-meth
yl-2-oxo-ethyl]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-[[(2S)-2-amino-1-oxopropyl]amino]-3-oxo-3-[[(2
S)-1-oxopropan-2-yl]amino]propyl]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-[[(2S)-2-aminopropanoyl]amino]-3
-oxo-3-[[(2S)-1-oxopropan-2-yl]amino]propyl]phenyl]-difluoromethyl]phos
phonic 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-[[(2S)-2-aminopropanoyl]amino]-3-oxo-3-[[(2S)-
1-oxopropan-2-yl]amino]propyl]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-[[(2S)-2-azanylpropanoyl]amino]-3-oxidanyliden
e-3-[[(2S)-1-oxidanylidenepropan-2-yl]amino]propyl]phenyl]-bis(fluoranyl)methy
l]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-[[(2S)-2-aminopropanoyl]amino]-3-keto-3-[[(1S)
-2-keto-1-methyl-ethyl]amino]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/C16H22F2N3O6P/c1-9(8-22)20-15(24)13(21-14(23)10(2
)19)7-11-3-5-12(6-4-11)16(17,18)28(25,26)27/h3-6,8-10,13H,7,19H2,1-2H3,(H,20,2
4)(H,21,23)(H2,25,26,27)/t9-,10-,13-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VRXJFCQYILPWLA-KWBADKCTSA-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 "421.12142875"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H22F2N3O6P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "421.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C=O)NC(=O)C(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)NC(=O)C(C)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H](C=O)NC(=O)[C@H](CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)NC(
=O)[C@H](C)N"
},
{
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 { 159, 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 "421.12142875"
}
},
count {
heavy-atom 28,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}