PC-Compounds ::= {
{
id {
id cid 54726191
},
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
},
element {
f,
f,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
18,
19,
19,
20,
21,
21,
24,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29
},
aid2 {
26,
30,
11,
15,
16,
20,
43,
22,
23,
11,
12,
16,
14,
17,
19,
23,
24,
44,
14,
31,
13,
18,
32,
15,
33,
34,
35,
36,
37,
38,
17,
20,
39,
40,
41,
21,
42,
22,
22,
23,
25,
45,
46,
26,
27,
28,
29,
47,
30,
48,
30,
49
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 3,
top 14,
bottom 8,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 13,
bottom 18,
below 32,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 37436, 10, -4 },
{ 98785, 10, -4 },
{ 81186, 10, -4 },
{ 63701, 10, -4 },
{ 45884, 10, -4 },
{ 37205, 10, -4 },
{ 89846, 10, -4 },
{ 72525, 10, -4 },
{ 45923, 10, -4 },
{ 89846, 10, -4 },
{ 98785, 10, -4 },
{ 107846, 10, -4 },
{ 81186, 10, -4 },
{ 107846, 10, -4 },
{ 81186, 10, -4 },
{ 72525, 10, -4 },
{ 98669, 10, -4 },
{ 63586, 10, -4 },
{ 63586, 10, -4 },
{ 54525, 10, -4 },
{ 54525, 10, -4 },
{ 45884, 10, -4 },
{ 37282, 10, -4 },
{ 3732, 10, -3 },
{ 2868, 10, -3 },
{ 46, 10, -1 },
{ 28718, 10, -4 },
{ 46038, 10, -4 },
{ 37398, 10, -4 },
{ 8978, 10, -3 },
{ 93374, 10, -4 },
{ 113954, 10, -4 },
{ 109936, 10, -4 },
{ 772, 10, -2 },
{ 85171, 10, -4 },
{ 109936, 10, -4 },
{ 113954, 10, -4 },
{ 104869, 10, -4 },
{ 98598, 10, -4 },
{ 9247, 10, -3 },
{ 63658, 10, -4 },
{ 58368, 10, -4 },
{ 51304, 10, -4 },
{ 35139, 10, -4 },
{ 3118, 10, -3 },
{ 51357, 10, -4 },
{ 23361, 10, -4 },
{ 5142, 10, -3 }
},
y {
{ -14458, 10, -4 },
{ -44391, 10, -4 },
{ 10537, 10, -4 },
{ 40883, 10, -4 },
{ 41229, 10, -4 },
{ 31125, 10, -4 },
{ 15608, 10, -4 },
{ 25883, 10, -4 },
{ 15883, 10, -4 },
{ 642, 10, -4 },
{ 15883, 10, -4 },
{ 3123, 10, -3 },
{ 26092, 10, -4 },
{ 10883, 10, -4 },
{ 15675, 10, -4 },
{ 30883, 10, -4 },
{ 25883, 10, -4 },
{ 41229, 10, -4 },
{ 10537, 10, -4 },
{ 3123, 10, -3 },
{ 15675, 10, -4 },
{ 26092, 10, -4 },
{ 10642, 10, -4 },
{ -4391, 10, -4 },
{ -14391, 10, -4 },
{ -19425, 10, -4 },
{ -19358, 10, -4 },
{ -29425, 10, -4 },
{ -29358, 10, -4 },
{ -34391, 10, -4 },
{ 7384, 10, -4 },
{ 34257, 10, -4 },
{ 25031, 10, -4 },
{ 31928, 10, -4 },
{ 6134, 10, -4 },
{ 6134, 10, -4 },
{ 9838, 10, -4 },
{ 16736, 10, -4 },
{ 41301, 10, -4 },
{ 47429, 10, -4 },
{ 41158, 10, -4 },
{ 4337, 10, -4 },
{ 44391, 10, -4 },
{ -2437, 10, -4 },
{ 1426, 10, -4 },
{ -5492, 10, -4 },
{ -16237, 10, -4 },
{ -32545, 10, -4 },
{ -32437, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
11,
12,
17,
19,
20,
21,
25,
25,
26,
27,
28,
29
},
aid2 {
17,
19,
31,
18,
20,
21,
22,
22,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 829, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07B39800000000000000000000000000000000000003C58
81000000000000B10000001F00100800000C2CE1980E320083C006008802A55650028200002020
00088881C804C80A603A8891319F600866C6009889C73280000E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl
-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbox
amide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl
-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbox
amide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,7R)-N-[(2,4-difluorophenyl)methyl
]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8
]tetradeca-10,13-diene-13-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl
-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carbox
amide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,7R)-N-[[2,4-bis(fluoranyl)phenyl]methyl]-7-methyl-11-o
xidanyl-9,12-bis(oxidanylidene)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-1
0,13-diene-13-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,7R)-N-(2,4-difluorobenzyl)-11-hydroxy-9,12-diketo-7-me
thyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(2
7)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4
-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RHWKPHLQXYSBKR-BMIGLBTASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "419.12927704"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H19F2N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "419.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F
)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=
C(C=C4)F)F)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 992, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "419.12927704"
}
},
count {
heavy-atom 30,
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
}
}
}