PC-Compounds ::= {
{
id {
id cid 70317675
},
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,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82
},
element {
f,
f,
f,
f,
f,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
26,
26,
26,
26,
27,
27,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
42,
43,
45,
45
},
aid2 {
41,
44,
44,
44,
45,
18,
19,
20,
61,
28,
13,
15,
17,
14,
16,
21,
21,
25,
24,
28,
33,
16,
18,
46,
15,
20,
47,
48,
49,
50,
51,
19,
52,
53,
54,
55,
56,
57,
58,
59,
22,
23,
60,
24,
27,
25,
62,
28,
29,
30,
31,
32,
34,
35,
36,
63,
64,
65,
66,
67,
68,
37,
38,
69,
70,
71,
41,
72,
39,
73,
40,
74,
43,
75,
76,
77,
78,
42,
44,
42,
45,
43,
79,
80,
81,
82
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 9,
top 16,
bottom 18,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 15,
bottom 20,
below 47,
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,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 3732, 10, -3 },
{ 150583, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 141523, 10, -4 },
{ 141523, 10, -4 },
{ 150583, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 58301, 10, -4 },
{ 68301, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 132518, 10, -4 },
{ 109893, 10, -4 },
{ 127908, 10, -4 },
{ 119938, 10, -4 },
{ 119938, 10, -4 },
{ 127908, 10, -4 },
{ 145459, 10, -4 },
{ 137477, 10, -4 },
{ 137477, 10, -4 },
{ 145459, 10, -4 },
{ 156692, 10, -4 },
{ 152674, 10, -4 },
{ 100497, 10, -4 },
{ 104482, 10, -4 },
{ 111972, 10, -4 },
{ 101233, 10, -4 },
{ 83913, 10, -4 },
{ 63671, 10, -4 },
{ 55201, 10, -4 },
{ 52932, 10, -4 },
{ 62932, 10, -4 },
{ 71401, 10, -4 },
{ 73671, 10, -4 },
{ 74422, 10, -4 },
{ 80622, 10, -4 },
{ 86822, 10, -4 },
{ 83913, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 118363, 10, -4 },
{ 120632, 10, -4 },
{ 112163, 10, -4 },
{ 31951, 10, -4 },
{ 97942, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 }
},
y {
{ -3655, 10, -3 },
{ -155, 10, -3 },
{ -1521, 10, -3 },
{ 211, 10, -3 },
{ -4155, 10, -3 },
{ 13242, 10, -4 },
{ 3845, 10, -3 },
{ 845, 10, -3 },
{ 2345, 10, -3 },
{ 1345, 10, -3 },
{ 1345, 10, -3 },
{ -655, 10, -3 },
{ 1345, 10, -3 },
{ 2345, 10, -3 },
{ 2845, 10, -3 },
{ 845, 10, -3 },
{ 28797, 10, -4 },
{ 8103, 10, -4 },
{ 23658, 10, -4 },
{ 2845, 10, -3 },
{ 845, 10, -3 },
{ -155, 10, -3 },
{ -655, 10, -3 },
{ -155, 10, -3 },
{ 845, 10, -3 },
{ -655, 10, -3 },
{ -1655, 10, -3 },
{ -155, 10, -3 },
{ -1155, 10, -3 },
{ 211, 10, -3 },
{ -1521, 10, -3 },
{ -2155, 10, -3 },
{ -1655, 10, -3 },
{ -2155, 10, -3 },
{ -655, 10, -3 },
{ -2155, 10, -3 },
{ -3155, 10, -3 },
{ -1655, 10, -3 },
{ -1155, 10, -3 },
{ -2655, 10, -3 },
{ -3155, 10, -3 },
{ -2155, 10, -3 },
{ -3655, 10, -3 },
{ -655, 10, -3 },
{ -3655, 10, -3 },
{ 495, 10, -3 },
{ 2035, 10, -3 },
{ 332, 10, -2 },
{ 332, 10, -2 },
{ 3701, 10, -4 },
{ 3701, 10, -4 },
{ 33587, 10, -4 },
{ 33494, 10, -4 },
{ 3406, 10, -4 },
{ 3313, 10, -4 },
{ 22597, 10, -4 },
{ 29495, 10, -4 },
{ 29527, 10, -4 },
{ 22624, 10, -4 },
{ -465, 10, -3 },
{ 4155, 10, -3 },
{ 1155, 10, -3 },
{ 521, 10, -3 },
{ 748, 10, -3 },
{ -99, 10, -3 },
{ -1831, 10, -3 },
{ -2058, 10, -3 },
{ -1211, 10, -3 },
{ -1655, 10, -3 },
{ -2275, 10, -3 },
{ -1655, 10, -3 },
{ -1845, 10, -3 },
{ -35, 10, -3 },
{ -2465, 10, -3 },
{ -3465, 10, -3 },
{ -21919, 10, -4 },
{ -1345, 10, -3 },
{ -11181, 10, -4 },
{ -2465, 10, -3 },
{ -4275, 10, -3 },
{ -42376, 10, -4 },
{ -35473, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
13,
14,
21,
22,
23,
24,
27,
27,
29,
29,
32,
34,
35,
36,
37,
39,
40,
41
},
aid2 {
21,
25,
46,
20,
22,
23,
24,
25,
32,
34,
35,
36,
37,
41,
39,
40,
43,
42,
42,
43
}
}
}
}
}
},
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 { 1, 10, 3 }
},
{
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 11
},
{
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 1
},
{
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 7
},
{
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 '00000371F07FB1C00000000000000000000000000000000000003C78
B1020000000000B1D000001F00000800000E28E19A1E3FF093081600A802377774008280293112
2009D8213874988A7072C09D919760086A8602D8C8271888C08F80000200001000000000040000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[6-[(7S,9aS)-7-(hydroxymethyl)-3,4,6,7,9,9a-hexahydro-1H
-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(5-fluoro-2-methyl-phenyl)-3-pyridyl]-2-[3
-(fluoromethyl)-5-(trifluoromethyl)phenyl]-N,2-dimethyl-propanamide"
},
{
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 "N-[6-[(7S,9aS)-7-(hydroxymethyl)-3,4,6,7,9,9a-hexahydro-1H
-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-2-[
3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-N,2-dimethylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[6-[(7S,9aS)-7-(hydroxymethy
l)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-
(5-fluoro-2-methylphenyl)pyridin-3-yl]-2-[3-(fluoromethyl)-5-(trifluoromethyl)
phenyl]-N,2-dimethylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[6-[(7S,9aS)-7-(hydroxymethyl)-3,4,6,7,9,9a-hexahydro-1H
-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(5-fluoro-2-methylphenyl)pyridin-3-yl]-2-[
3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-N,2-dimethylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[6-[(7S,9aS)-7-(hydroxymethyl)-3,4,6,7,9,9a-hexahydro-1H
-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(5-fluoranyl-2-methyl-phenyl)pyridin-3-yl]
-2-[3-(fluoranylmethyl)-5-(trifluoromethyl)phenyl]-N,2-dimethyl-propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[6-[(7S,9aS)-7-methylol-3,4,6,7,9,9a-hexahydro-1H-pyrazi
no[2,1-c][1,4]oxazin-8-yl]-4-(5-fluoro-2-methyl-phenyl)-3-pyridyl]-2-[3-(fluor
omethyl)-5-(trifluoromethyl)phenyl]-N,2-dimethyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C33H37F5N4O3/c1-20-5-6-24(35)12-27(20)28-13-30(42
-17-26-19-45-8-7-41(26)16-25(42)18-43)39-15-29(28)40(4)31(44)32(2,3)22-9-21(14
-34)10-23(11-22)33(36,37)38/h5-6,9-13,15,25-26,43H,7-8,14,16-19H2,1-4H3/t25-,2
6-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GUKCRWJVJDRREW-UIOOFZCWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 52, 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 "632.27858187"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C33H37F5N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "632.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C=C(C=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3
)CF)C(F)(F)F)N4CC5COCCN5CC4CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C=C(C=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3
)CF)C(F)(F)F)N4C[C@H]5COCCN5C[C@H]4CO"
},
{
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 { 691, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "632.27858187"
}
},
count {
heavy-atom 45,
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
}
}
}