PC-Compounds ::= {
{
id {
id cid 70679360
},
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
},
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,
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,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
19,
19,
19,
21,
21,
22,
22,
23,
23,
23,
24,
25,
27,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
31,
32,
33,
33,
33
},
aid2 {
6,
7,
9,
26,
26,
26,
18,
20,
59,
60,
29,
32,
15,
20,
37,
18,
27,
41,
19,
29,
45,
30,
57,
58,
16,
18,
34,
17,
35,
36,
21,
22,
20,
28,
38,
24,
39,
25,
40,
24,
25,
26,
42,
43,
31,
32,
44,
46,
47,
48,
30,
33,
49,
50,
51,
52,
53,
54,
55,
56
},
order {
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 11,
top 16,
bottom 18,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 13,
top 28,
bottom 20,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 12,
top 31,
bottom 32,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 14,
top 33,
bottom 29,
below 49,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 81962, 10, -4 },
{ 61962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 81962, 10, -4 },
{ 71962, 10, -4 },
{ 61962, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 68671, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 57932, 10, -4 },
{ 77331, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 45981, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 3732, 10, -3 },
{ 85991, 10, -4 },
{ 60201, 10, -4 },
{ 57932, 10, -4 },
{ 66401, 10, -4 },
{ 94651, 10, -4 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 2866, 10, -3 },
{ 101042, 10, -4 },
{ 103312, 10, -4 },
{ 94842, 10, -4 },
{ 94651, 10, -4 },
{ 83913, 10, -4 },
{ 77331, 10, -4 },
{ 85062, 10, -4 }
},
y {
{ 5, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ 6, 10, 0 },
{ 5, 10, 0 },
{ -5, 10, 0 },
{ 5, 10, 0 },
{ 0, 10, 0 },
{ -15, 10, -1 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ -6, 10, 0 },
{ -5, 10, -1 },
{ 0, 10, 0 },
{ 1, 10, 0 },
{ 0, 10, 0 },
{ -3, 10, 0 },
{ -2, 10, 0 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 0, 10, 0 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ -5, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -45, 10, -1 },
{ -81, 10, -2 },
{ -5826, 10, -4 },
{ 1077, 10, -4 },
{ -181, 10, -2 },
{ -269, 10, -2 },
{ 119, 10, -2 },
{ 119, 10, -2 },
{ -112, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ -62, 10, -2 },
{ -319, 10, -2 },
{ -29631, 10, -4 },
{ -381, 10, -2 },
{ -40369, 10, -4 },
{ -531, 10, -2 },
{ 1, 10, 0 },
{ 162, 10, -2 },
{ 1, 10, 0 },
{ -112, 10, -2 },
{ -50369, 10, -4 },
{ -419, 10, -2 },
{ -39631, 10, -4 },
{ -631, 10, -2 },
{ -631, 10, -2 },
{ 631, 10, -2 },
{ 55369, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down
},
aid1 {
15,
17,
17,
19,
21,
22,
23,
23,
27,
30
},
aid2 {
11,
21,
22,
13,
24,
25,
24,
25,
12,
14
}
}
}
}
}
},
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 { 771, 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 10
},
{
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 6
},
{
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 '00000371E07BB9820000000000000000000000000000000000003000
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-[[(2S)-2-aminopropanoyl]amino]propano
yl]amino]-3-[[(1S)-1-methyl-2-oxo-ethyl]amino]-3-oxo-propyl]phenyl]-difluoro-m
ethyl]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-[[(2S)-2-amino-1-oxopropyl]amino]-1-o
xopropyl]amino]-3-oxo-3-[[(2S)-1-oxopropan-2-yl]amino]propyl]phenyl]-difluorom
ethyl]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-[[(2S)-2-aminopr
opanoyl]amino]propanoyl]amino]-3-oxo-3-[[(2S)-1-oxopropan-2-yl]amino]pr
opyl]phenyl]-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-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propano
yl]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-[[(2S)-2-azanylpropanoyl]amino]propan
oyl]amino]-3-oxidanylidene-3-[[(2S)-1-oxidanylidenepropan-2-yl]amino]propyl]ph
enyl]-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-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propano
yl]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/C19H27F2N4O7P/c1-10(9-26)23-18(29)15(25-17(28)12(
3)24-16(27)11(2)22)8-13-4-6-14(7-5-13)19(20,21)33(30,31)32/h4-7,9-12,15H,8,22H
2,1-3H3,(H,23,29)(H,24,27)(H,25,28)(H2,30,31,32)/t10-,11-,12-,15-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XBGHQDDUJVMEII-ASHKBJFXSA-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 "492.15854253"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H27F2N4O7P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "492.4"
},
{
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)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)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 { 188, 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 "492.15854253"
}
},
count {
heavy-atom 33,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}