PC-Compounds ::= {
{
id {
id cid 44202001
},
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
},
element {
s,
f,
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,
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,
5,
6,
7,
7,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
30,
31,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
8,
9,
12,
30,
35,
35,
35,
15,
22,
20,
24,
62,
32,
16,
18,
20,
17,
26,
29,
32,
63,
15,
16,
19,
36,
17,
37,
38,
39,
40,
41,
24,
25,
42,
43,
44,
45,
21,
23,
46,
47,
23,
28,
27,
48,
49,
50,
51,
52,
53,
54,
55,
29,
56,
31,
57,
31,
58,
59,
60,
61,
33,
34,
64,
65,
35,
66,
67
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 19,
bottom 16,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 17,
bottom 14,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 11,
top 25,
bottom 24,
below 42,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 53167, 10, -4 },
{ 41551, 10, -4 },
{ 61234, 10, -4 },
{ 52904, 10, -4 },
{ 91546, 10, -4 },
{ 97282, 10, -4 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 46069, 10, -4 },
{ 79962, 10, -4 },
{ 3732, 10, -3 },
{ 63115, 10, -4 },
{ 62302, 10, -4 },
{ 54641, 10, -4 },
{ 72302, 10, -4 },
{ 45981, 10, -4 },
{ 88622, 10, -4 },
{ 58881, 10, -4 },
{ 81698, 10, -4 },
{ 76698, 10, -4 },
{ 57904, 10, -4 },
{ 67302, 10, -4 },
{ 88622, 10, -4 },
{ 97282, 10, -4 },
{ 3732, 10, -3 },
{ 69268, 10, -4 },
{ 49823, 10, -4 },
{ 61341, 10, -4 },
{ 2, 10, 0 },
{ 51552, 10, -4 },
{ 5548, 10, -3 },
{ 57254, 10, -4 },
{ 49618, 10, -4 },
{ 51393, 10, -4 },
{ 56313, 10, -4 },
{ 49022, 10, -4 },
{ 77482, 10, -4 },
{ 70523, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 88622, 10, -4 },
{ 64707, 10, -4 },
{ 56761, 10, -4 },
{ 53055, 10, -4 },
{ 77059, 10, -4 },
{ 82731, 10, -4 },
{ 86502, 10, -4 },
{ 82516, 10, -4 },
{ 94182, 10, -4 },
{ 102652, 10, -4 },
{ 100382, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 75118, 10, -4 },
{ 44022, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 46788, 10, -4 },
{ 97282, 10, -4 },
{ 68949, 10, -4 },
{ 60375, 10, -4 },
{ 63072, 10, -4 },
{ 46498, 10, -4 },
{ 438, 10, -2 }
},
y {
{ 37497, 10, -4 },
{ -58697, 10, -4 },
{ -5063, 10, -3 },
{ -47081, 10, -4 },
{ 22649, 10, -4 },
{ 20913, 10, -4 },
{ 52497, 10, -4 },
{ 28837, 10, -4 },
{ 46157, 10, -4 },
{ -19332, 10, -4 },
{ 32497, 10, -4 },
{ 32497, 10, -4 },
{ -16258, 10, -4 },
{ 38925, 10, -4 },
{ 32497, 10, -4 },
{ 38925, 10, -4 },
{ 37497, 10, -4 },
{ 37497, 10, -4 },
{ 48322, 10, -4 },
{ 22649, 10, -4 },
{ 13989, 10, -4 },
{ 13989, 10, -4 },
{ 10569, 10, -4 },
{ 47497, 10, -4 },
{ 32497, 10, -4 },
{ 22497, 10, -4 },
{ 34, 10, -3 },
{ 7417, 10, -4 },
{ -6417, 10, -4 },
{ 42497, 10, -4 },
{ -2855, 10, -4 },
{ -22716, 10, -4 },
{ -32557, 10, -4 },
{ -39014, 10, -4 },
{ -48856, 10, -4 },
{ 4053, 10, -3 },
{ 29877, 10, -4 },
{ 42332, 10, -4 },
{ 44864, 10, -4 },
{ 42247, 10, -4 },
{ 42247, 10, -4 },
{ 31297, 10, -4 },
{ 50442, 10, -4 },
{ 54148, 10, -4 },
{ 46201, 10, -4 },
{ 7799, 10, -4 },
{ 12559, 10, -4 },
{ 53323, 10, -4 },
{ 4642, 10, -3 },
{ 27128, 10, -4 },
{ 29397, 10, -4 },
{ 37866, 10, -4 },
{ 22497, 10, -4 },
{ 16297, 10, -4 },
{ 22497, 10, -4 },
{ -1713, 10, -4 },
{ 9605, 10, -4 },
{ 47866, 10, -4 },
{ 45597, 10, -4 },
{ 37128, 10, -4 },
{ -6822, 10, -4 },
{ 58697, 10, -4 },
{ -18356, 10, -4 },
{ -37914, 10, -4 },
{ -30414, 10, -4 },
{ -33657, 10, -4 },
{ -41158, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
18,
22,
22,
23,
27,
28,
29
},
aid2 {
19,
17,
25,
23,
28,
27,
29,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 835, 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 "2021.05.07"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 8
},
{
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 "2021.05.07"
},
value binary '00000371F07B39804000000000000000000000000000000000003000
00000000000058010000001F04104800000D3CE19816B2C683C006028802255250708208002122
000888010E6C880E3632C4B59B877828E6D611D8E807BAC9A09E00400040000800000080008000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4,4,4-trifluoro-N-[(2R,3S)-5-[(1S)-2-hydroxy-1-methyl-ethy
l]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1
,5-benzoxazonin-9-yl]butanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3
-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-b
enzoxazonin-9-yl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4,4,4-trifluoro-N-[(2R,3S)-5-[(2S<
/I>)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-
oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3
-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-b
enzoxazonin-9-yl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4,4,4-tris(fluoranyl)-N-[(2R,3S)-3-methyl-2-[[methyl(methy
lsulfonyl)amino]methyl]-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-2,3,4,7
-tetrahydro-1,5-benzoxazonin-9-yl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4,4,4-trifluoro-N-[(2R,3S)-5-[(1S)-2-hydroxy-1-methyl-ethy
l]-6-keto-2-[[mesyl(methyl)amino]methyl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzo
xazonin-9-yl]butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H32F3N3O6S/c1-14-11-28(15(2)13-29)21(31)10-16-
9-17(26-20(30)7-8-22(23,24)25)5-6-18(16)34-19(14)12-27(3)35(4,32)33/h5-6,9,14-
15,19,29H,7-8,10-13H2,1-4H3,(H,26,30)/t14-,15-,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MUYWDFMIMRJRFU-DOXZYTNZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "523.19639141"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H32F3N3O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "523.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)OC1CN(C)S(=O)(=
O)C)C(C)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C
)S(=O)(=O)C)[C@@H](C)CO"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 125, 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 "523.19639141"
}
},
count {
heavy-atom 35,
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
}
}
}