PC-Compounds ::= {
{
id {
id cid 68071022
},
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,
83,
84,
85,
86,
87,
88
},
element {
f,
f,
f,
f,
f,
o,
o,
o,
n,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
30,
30,
32,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44,
46,
48,
48
},
aid2 {
45,
47,
47,
47,
48,
21,
67,
22,
31,
14,
16,
19,
15,
17,
22,
18,
20,
23,
23,
28,
27,
31,
34,
15,
18,
49,
50,
51,
17,
52,
53,
21,
54,
55,
56,
20,
57,
58,
59,
60,
61,
62,
24,
25,
64,
65,
66,
26,
63,
27,
29,
28,
68,
32,
35,
31,
33,
36,
37,
40,
41,
38,
39,
69,
70,
71,
42,
72,
73,
74,
75,
76,
77,
78,
43,
79,
44,
80,
45,
81,
82,
83,
84,
45,
85,
46,
47,
46,
48,
86,
87,
88
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
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,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 9,
top 15,
bottom 18,
below 49,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 10,
top 21,
bottom 16,
below 54,
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,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
conformers {
{
x {
{ 13332, 10, -3 },
{ 132973, 10, -4 },
{ 143012, 10, -4 },
{ 123012, 10, -4 },
{ 159089, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 98487, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 72641, 10, -4 },
{ 81244, 10, -4 },
{ 107205, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 6358, 10, -3 },
{ 6358, 10, -3 },
{ 72641, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 81282, 10, -4 },
{ 2866, 10, -3 },
{ 89962, 10, -4 },
{ 98602, 10, -4 },
{ 98564, 10, -4 },
{ 89884, 10, -4 },
{ 107282, 10, -4 },
{ 115807, 10, -4 },
{ 107166, 10, -4 },
{ 10732, 10, -3 },
{ 124448, 10, -4 },
{ 115884, 10, -4 },
{ 115923, 10, -4 },
{ 110774, 10, -4 },
{ 12084, 10, -3 },
{ 12441, 10, -3 },
{ 133128, 10, -4 },
{ 116, 10, -1 },
{ 9868, 10, -3 },
{ 124602, 10, -4 },
{ 13305, 10, -3 },
{ 141768, 10, -4 },
{ 124641, 10, -4 },
{ 14173, 10, -3 },
{ 133012, 10, -4 },
{ 150448, 10, -4 },
{ 54593, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 31951, 10, -4 },
{ 59534, 10, -4 },
{ 67517, 10, -4 },
{ 67517, 10, -4 },
{ 59534, 10, -4 },
{ 7875, 10, -3 },
{ 74732, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 89985, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 23291, 10, -4 },
{ 8986, 10, -3 },
{ 118964, 10, -4 },
{ 121266, 10, -4 },
{ 112805, 10, -4 },
{ 115899, 10, -4 },
{ 105416, 10, -4 },
{ 107653, 10, -4 },
{ 116131, 10, -4 },
{ 126198, 10, -4 },
{ 123961, 10, -4 },
{ 115483, 10, -4 },
{ 119028, 10, -4 },
{ 133151, 10, -4 },
{ 116024, 10, -4 },
{ 1018, 10, -2 },
{ 93322, 10, -4 },
{ 95559, 10, -4 },
{ 12996, 10, -3 },
{ 147087, 10, -4 },
{ 154451, 10, -4 },
{ 146481, 10, -4 }
},
y {
{ 38229, 10, -4 },
{ -51771, 10, -4 },
{ -41809, 10, -4 },
{ -41732, 10, -4 },
{ -16871, 10, -4 },
{ 48671, 10, -4 },
{ 23671, 10, -4 },
{ -11637, 10, -4 },
{ 33671, 10, -4 },
{ 23671, 10, -4 },
{ 23462, 10, -4 },
{ 8429, 10, -4 },
{ 3329, 10, -4 },
{ 23671, 10, -4 },
{ 18671, 10, -4 },
{ 38671, 10, -4 },
{ 33671, 10, -4 },
{ 18324, 10, -4 },
{ 39017, 10, -4 },
{ 33879, 10, -4 },
{ 38671, 10, -4 },
{ 18671, 10, -4 },
{ 18429, 10, -4 },
{ 8671, 10, -4 },
{ 23396, 10, -4 },
{ 18362, 10, -4 },
{ 8362, 10, -4 },
{ 3396, 10, -4 },
{ 23329, 10, -4 },
{ -11704, 10, -4 },
{ -6671, 10, -4 },
{ 33329, 10, -4 },
{ -16738, 10, -4 },
{ 8296, 10, -4 },
{ 18296, 10, -4 },
{ -20345, 10, -4 },
{ -3063, 10, -4 },
{ -26737, 10, -4 },
{ -11771, 10, -4 },
{ 38296, 10, -4 },
{ 38362, 10, -4 },
{ 23262, 10, -4 },
{ -31771, 10, -4 },
{ -16804, 10, -4 },
{ 33262, 10, -4 },
{ -26804, 10, -4 },
{ -41771, 10, -4 },
{ -11838, 10, -4 },
{ 17471, 10, -4 },
{ 13921, 10, -4 },
{ 13921, 10, -4 },
{ 4342, 10, -3 },
{ 4342, 10, -3 },
{ 30571, 10, -4 },
{ 13626, 10, -4 },
{ 13534, 10, -4 },
{ 43807, 10, -4 },
{ 43715, 10, -4 },
{ 32818, 10, -4 },
{ 39716, 10, -4 },
{ 39747, 10, -4 },
{ 32844, 10, -4 },
{ 29596, 10, -4 },
{ 8671, 10, -4 },
{ 2471, 10, -4 },
{ 8671, 10, -4 },
{ 51771, 10, -4 },
{ -2804, 10, -4 },
{ 2914, 10, -4 },
{ 11375, 10, -4 },
{ 13677, 10, -4 },
{ 12096, 10, -4 },
{ -17224, 10, -4 },
{ -25702, 10, -4 },
{ -23466, 10, -4 },
{ -6184, 10, -4 },
{ 2294, 10, -4 },
{ 57, 10, -4 },
{ -29817, 10, -4 },
{ -5571, 10, -4 },
{ 44495, 10, -4 },
{ 4372, 10, -3 },
{ 41483, 10, -4 },
{ 33005, 10, -4 },
{ 20142, 10, -4 },
{ -29925, 10, -4 },
{ -7104, 10, -4 },
{ -7073, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
14,
17,
23,
25,
26,
27,
29,
29,
32,
33,
33,
35,
38,
39,
40,
42,
43,
44
},
aid2 {
23,
28,
18,
21,
25,
26,
27,
28,
32,
35,
40,
38,
39,
42,
43,
44,
45,
45,
46,
46
}
}
}
}
}
},
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 { 113, 10, 1 }
},
{
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
B1020000000000B1D000001F00000800000E28E19A1E3FF093081200A802377774008280293112
2009D8213874988A7072C0DD919460086A8602D8C8271888C08F80000200001000000000040000
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-[(3R)-2-acetyl-3-(hydroxymethyl)-3,4,6,7,9,9a-hexahyd
ro-1H-pyrazino[1,2-a]pyrazin-8-yl]-4-(4-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-[(3R)-2-acetyl-3-(hydroxymethyl)-3,4,6,7,9,9a-hexahyd
ro-1H-pyrazino[1,2-a]pyrazin-8-yl]-4-(4-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-[(3R)-2-acetyl-3-(hydroxymethyl)-3,4,6,
7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-4-(4-fluoro-2-m
ethylphenyl)pyridin-3-yl]-2-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-N<
/I>,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-[(3R)-2-acetyl-3-(hydroxymethyl)-3,4,6,7,9,9a-hexahyd
ro-1H-pyrazino[1,2-a]pyrazin-8-yl]-4-(4-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-[(3R)-2-ethanoyl-3-(hydroxymethyl)-3,4,6,7,9,9a-hexah
ydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-4-(4-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-[(3R)-2-acetyl-3-methylol-3,4,6,7,9,9a-hexahydro-1H-p
yrazino[1,2-a]pyrazin-8-yl]-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-2-[3-(fluo
romethyl)-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/C35H40F5N5O3/c1-21-10-26(37)6-7-29(21)30-14-32(44
-9-8-43-18-28(20-46)45(22(2)47)19-27(43)17-44)41-16-31(30)42(5)33(48)34(3,4)24
-11-23(15-36)12-25(13-24)35(38,39)40/h6-7,10-14,16,27-28,46H,8-9,15,17-20H2,1-
5H3/t27?,28-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DWOBUPRRXLCKJM-PLYLYKGUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 48, 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 "673.30513097"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C35H40F5N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "673.7"
},
{
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=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3
)CF)C(F)(F)F)N4CCN5CC(N(CC5C4)C(=O)C)CO"
},
{
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=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3
)CF)C(F)(F)F)N4CCN5C[C@@H](N(CC5C4)C(=O)C)CO"
},
{
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 { 802, 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 "673.30513097"
}
},
count {
heavy-atom 48,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}