PC-Compounds ::= {
{
id {
id cid 16064038
},
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
},
element {
f,
f,
f,
f,
f,
f,
f,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
28,
28,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
42,
42,
43,
43,
44
},
aid2 {
41,
45,
45,
45,
46,
46,
46,
20,
61,
29,
14,
17,
19,
16,
21,
22,
22,
26,
25,
29,
31,
15,
16,
20,
18,
47,
48,
49,
50,
18,
51,
52,
53,
54,
21,
55,
56,
57,
58,
59,
60,
23,
24,
62,
25,
27,
26,
63,
30,
32,
29,
33,
34,
35,
36,
37,
64,
65,
66,
38,
67,
39,
40,
68,
69,
70,
71,
72,
73,
41,
74,
75,
76,
77,
41,
78,
42,
79,
43,
80,
44,
46,
44,
45,
81
},
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,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 10,
top 15,
bottom 16,
below 20,
parity any,
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
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 35981, 10, -4 },
{ 55981, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 141244, 10, -4 },
{ 71962, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 132583, 10, -4 },
{ 142045, 10, -4 },
{ 123923, 10, -4 },
{ 142045, 10, -4 },
{ 147882, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 58301, 10, -4 },
{ 68301, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 147419, 10, -4 },
{ 139535, 10, -4 },
{ 127908, 10, -4 },
{ 119938, 10, -4 },
{ 139535, 10, -4 },
{ 147419, 10, -4 },
{ 15249, 10, -3 },
{ 15249, 10, -3 },
{ 119938, 10, -4 },
{ 127908, 10, -4 },
{ 130463, 10, -4 },
{ 126477, 10, -4 },
{ 109157, 10, -4 },
{ 113142, 10, -4 },
{ 141244, 10, -4 },
{ 111972, 10, -4 },
{ 83913, 10, -4 },
{ 86822, 10, -4 },
{ 80622, 10, -4 },
{ 74422, 10, -4 },
{ 83913, 10, -4 },
{ 52932, 10, -4 },
{ 55201, 10, -4 },
{ 63671, 10, -4 },
{ 73671, 10, -4 },
{ 71401, 10, -4 },
{ 62932, 10, -4 },
{ 111972, 10, -4 },
{ 112163, 10, -4 },
{ 120632, 10, -4 },
{ 118363, 10, -4 },
{ 83913, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 }
},
y {
{ 375, 10, -2 },
{ 375, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ -75, 10, -2 },
{ 616, 10, -3 },
{ -1116, 10, -3 },
{ -75, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -25, 10, -2 },
{ -225, 10, -2 },
{ -19453, 10, -4 },
{ -175, 10, -2 },
{ -35547, 10, -4 },
{ -275, 10, -2 },
{ -375, 10, -2 },
{ -125, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ -175, 10, -2 },
{ 75, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -1116, 10, -3 },
{ 616, 10, -3 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ -1636, 10, -3 },
{ -13784, 10, -4 },
{ -1275, 10, -3 },
{ -1275, 10, -3 },
{ -41216, 10, -4 },
{ -3864, 10, -3 },
{ -31647, 10, -4 },
{ -23353, 10, -4 },
{ -4225, 10, -3 },
{ -4225, 10, -3 },
{ -6674, 10, -4 },
{ -13577, 10, -4 },
{ -31423, 10, -4 },
{ -38326, 10, -4 },
{ -13, 10, -2 },
{ -44, 10, -2 },
{ -206, 10, -2 },
{ 75, 10, -2 },
{ 137, 10, -2 },
{ 75, 10, -2 },
{ 94, 10, -2 },
{ -806, 10, -3 },
{ -1653, 10, -3 },
{ -1426, 10, -3 },
{ 306, 10, -3 },
{ 1153, 10, -3 },
{ 926, 10, -3 },
{ 256, 10, -2 },
{ 2131, 10, -4 },
{ 44, 10, -2 },
{ 12869, 10, -4 },
{ 256, 10, -2 },
{ -87, 10, -2 },
{ 156, 10, -2 },
{ 156, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
14,
22,
23,
24,
25,
27,
27,
30,
32,
33,
33,
36,
38,
39,
40,
42,
43
},
aid2 {
22,
26,
20,
23,
24,
25,
26,
30,
32,
36,
38,
39,
40,
41,
41,
42,
43,
44,
44
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 105, 10, 1 }
},
{
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 12
},
{
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 1
},
{
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 '00000371F07FB1C00000000000000000000000000001600000003C78
8100000000005801D000001F00000800000E88E19A1E3FF093081200A802377774008280293112
2009D8213874988A7072C09D919460086E8602D8C8279898C28F80000200001000000000040000
200000000000000000'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 "N-[6-[8a-(hydroxymethyl)-1,3,4,6,7,8-hexahydropyrrolo[1,2-
a]pyrazin-2-yl]-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-2-[3,5-bis(trifluorome
thyl)phenyl]-N,2-dimethyl-propanamide"
},
{
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 "N-[6-[8a-(hydroxymethyl)-1,3,4,6,7,8-hexahydropyrrolo[1,2-
a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluorom
ethyl)phenyl]-N,2-dimethylpropanamide"
},
{
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 "N-[6-[8a-(hydroxymethyl)-1,3,4,6,7,8-hexahyd
ropyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-2-[3,5-
bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide"
},
{
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 "N-[6-[8a-(hydroxymethyl)-1,3,4,6,7,8-hexahydropyrrolo[1,2-
a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-2-[3,5-bis(trifluorom
ethyl)phenyl]-N,2-dimethylpropanamide"
},
{
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 "N-[6-[8a-(hydroxymethyl)-1,3,4,6,7,8-hexahydropyrrolo[1,2-
a]pyrazin-2-yl]-4-(4-fluoranyl-2-methyl-phenyl)pyridin-3-yl]-2-[3,5-bis(triflu
oromethyl)phenyl]-N,2-dimethyl-propanamide"
},
{
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 "N-[6-(8a-methylol-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyraz
in-2-yl)-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-2-[3,5-bis(trifluoromethyl)ph
enyl]-N,2-dimethyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H35F7N4O2/c1-20-12-24(34)6-7-25(20)26-16-28(43
-10-11-44-9-5-8-31(44,18-43)19-45)41-17-27(26)42(4)29(46)30(2,3)21-13-22(32(35
,36)37)15-23(14-21)33(38,39)40/h6-7,12-17,45H,5,8-11,18-19H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WCYFCDCZFDGXRL-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 66, 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 "652.26482351"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H35F7N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "652.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3
)C(F)(F)F)C(F)(F)F)N4CCN5CCCC5(C4)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3
)C(F)(F)F)C(F)(F)F)N4CCN5CCCC5(C4)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 { 599, 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 "652.26482351"
}
},
count {
heavy-atom 46,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}