PC-Compounds ::= {
{
id {
id cid 60159039
},
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
},
element {
s,
f,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
5,
6,
6,
7,
7,
8,
9,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
25,
27,
27,
28,
28,
29,
30,
31,
31,
31,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37
},
aid2 {
10,
11,
14,
33,
32,
32,
32,
38,
16,
19,
20,
25,
22,
26,
15,
22,
23,
26,
31,
55,
29,
59,
16,
17,
39,
20,
40,
18,
41,
42,
19,
43,
44,
21,
45,
46,
47,
26,
48,
49,
24,
50,
51,
52,
25,
27,
28,
29,
53,
30,
54,
30,
56,
32,
57,
58,
34,
35,
36,
60,
37,
61,
38,
62,
38,
63
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 12,
top 17,
bottom 16,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 6,
top 15,
bottom 20,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 21,
bottom 18,
below 45,
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
},
conformers {
{
x {
{ 149385, 10, -4 },
{ 2, 10, 0 },
{ 23608, 10, -4 },
{ 33674, 10, -4 },
{ 184103, 10, -4 },
{ 80983, 10, -4 },
{ 106994, 10, -4 },
{ 110821, 10, -4 },
{ 54564, 10, -4 },
{ 154352, 10, -4 },
{ 144419, 10, -4 },
{ 96994, 10, -4 },
{ 45961, 10, -4 },
{ 140706, 10, -4 },
{ 89923, 10, -4 },
{ 89923, 10, -4 },
{ 80983, 10, -4 },
{ 71923, 10, -4 },
{ 71923, 10, -4 },
{ 96994, 10, -4 },
{ 63282, 10, -4 },
{ 106994, 10, -4 },
{ 93167, 10, -4 },
{ 114065, 10, -4 },
{ 114065, 10, -4 },
{ 54602, 10, -4 },
{ 123004, 10, -4 },
{ 123004, 10, -4 },
{ 132065, 10, -4 },
{ 132065, 10, -4 },
{ 37282, 10, -4 },
{ 28641, 10, -4 },
{ 158065, 10, -4 },
{ 158103, 10, -4 },
{ 166706, 10, -4 },
{ 166783, 10, -4 },
{ 175385, 10, -4 },
{ 175424, 10, -4 },
{ 88878, 10, -4 },
{ 88878, 10, -4 },
{ 85029, 10, -4 },
{ 77047, 10, -4 },
{ 69832, 10, -4 },
{ 65814, 10, -4 },
{ 71958, 10, -4 },
{ 91624, 10, -4 },
{ 98598, 10, -4 },
{ 59315, 10, -4 },
{ 67285, 10, -4 },
{ 98895, 10, -4 },
{ 90794, 10, -4 },
{ 87439, 10, -4 },
{ 122933, 10, -4 },
{ 122933, 10, -4 },
{ 45985, 10, -4 },
{ 137422, 10, -4 },
{ 41249, 10, -4 },
{ 33278, 10, -4 },
{ 140682, 10, -4 },
{ 152746, 10, -4 },
{ 166682, 10, -4 },
{ 166807, 10, -4 },
{ 180742, 10, -4 }
},
y {
{ 4128, 10, -4 },
{ -16555, 10, -4 },
{ -2881, 10, -4 },
{ -20163, 10, -4 },
{ -15738, 10, -4 },
{ -11494, 10, -4 },
{ -13218, 10, -4 },
{ 20163, 10, -4 },
{ 3578, 10, -4 },
{ 12807, 10, -4 },
{ -4552, 10, -4 },
{ 10924, 10, -4 },
{ -11455, 10, -4 },
{ 9095, 10, -4 },
{ 3853, 10, -4 },
{ -6147, 10, -4 },
{ 92, 10, -2 },
{ 4061, 10, -4 },
{ -6355, 10, -4 },
{ -13218, 10, -4 },
{ -11388, 10, -4 },
{ 10924, 10, -4 },
{ 20163, 10, -4 },
{ 3853, 10, -4 },
{ -6147, 10, -4 },
{ -6422, 10, -4 },
{ 92, 10, -2 },
{ -11494, 10, -4 },
{ 4061, 10, -4 },
{ -6355, 10, -4 },
{ -6489, 10, -4 },
{ -11522, 10, -4 },
{ -839, 10, -4 },
{ -10839, 10, -4 },
{ 4195, 10, -4 },
{ -15805, 10, -4 },
{ -772, 10, -4 },
{ -10772, 10, -4 },
{ 12289, 10, -4 },
{ -14582, 10, -4 },
{ 13898, 10, -4 },
{ 1399, 10, -3 },
{ 9898, 10, -4 },
{ 3, 10, -1 },
{ -12555, 10, -4 },
{ -16318, 10, -4 },
{ -19207, 10, -4 },
{ -16153, 10, -4 },
{ -16122, 10, -4 },
{ 22536, 10, -4 },
{ 25891, 10, -4 },
{ 1779, 10, -3 },
{ 15399, 10, -4 },
{ -17693, 10, -4 },
{ -17655, 10, -4 },
{ -9476, 10, -4 },
{ -1724, 10, -4 },
{ -1755, 10, -4 },
{ 15294, 10, -4 },
{ -13959, 10, -4 },
{ 10395, 10, -4 },
{ -22005, 10, -4 },
{ 2349, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
19,
24,
24,
25,
27,
28,
29,
33,
33,
34,
35,
36,
37
},
aid2 {
39,
40,
21,
25,
27,
28,
29,
30,
30,
34,
35,
36,
37,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 954, 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 11
},
{
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 6
},
{
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 '00000371E07B39C04000000000000000000000000000000000003460
80000000160000014000001F04104000000C3CE1D81E32C783C00402880225525070C208102422
000888990E6CC80F263684B59B873968E6F6119AE987BCC8A08E00400040000800000080008000
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 "2-[(2R,4aS,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methy
l-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2
-trifluoroethyl)acetamide"
},
{
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 "2-[(2R,4aS,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methy
l-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2
-trifluoroethyl)acetamide"
},
{
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 "2-[(2R,4aS,12aS)-8-[(4-
fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexah
ydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2-trifluoroethyl)acetam
ide"
},
{
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 "2-[(2R,4aS,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methy
l-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2
-trifluoroethyl)acetamide"
},
{
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 "2-[(2R,4aS,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methy
l-6-oxidanylidene-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl
]-N-[2,2,2-tris(fluoranyl)ethyl]ethanamide"
},
{
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 "2-[(2R,4aS,12aS)-8-[(4-fluorophenyl)sulfonylamino]-6-keto-
5-methyl-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,
2-trifluoroethyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H25F4N3O6S/c1-31-19-8-5-16(11-22(32)29-13-24(2
6,27)28)37-21(19)12-36-20-9-4-15(10-18(20)23(31)33)30-38(34,35)17-6-2-14(25)3-
7-17/h2-4,6-7,9-10,16,19,21,30H,5,8,11-13H2,1H3,(H,29,32)/t16-,19+,21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FVXBGMBMLZPPSG-LKUPVBHCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "559.14001935"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H25F4N3O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "559.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2CCC(OC2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F)
CC(=O)NCC(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C
4=CC=C(C=C4)F)CC(=O)NCC(F)(F)F"
},
{
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 { 122, 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 "559.14001935"
}
},
count {
heavy-atom 38,
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
}
}
}