PC-Compounds ::= {
{
id {
id cid 59215864
},
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
},
element {
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,
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,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
20,
21,
21,
22,
22,
23,
24,
24,
24,
24,
25,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
40,
40,
40,
41,
41,
42
},
aid2 {
43,
43,
43,
44,
44,
44,
19,
26,
13,
16,
19,
15,
18,
20,
20,
25,
23,
26,
31,
14,
15,
45,
17,
46,
47,
48,
49,
18,
50,
51,
19,
52,
53,
54,
55,
21,
22,
56,
23,
27,
25,
26,
28,
29,
30,
57,
32,
35,
33,
34,
58,
59,
60,
61,
62,
63,
64,
65,
66,
39,
40,
36,
67,
37,
68,
41,
69,
38,
44,
38,
43,
70,
42,
71,
72,
73,
74,
42,
75,
76
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 9,
top 14,
bottom 15,
below 45,
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
},
conformers {
{
x {
{ 35981, 10, -4 },
{ 45981, 10, -4 },
{ 55981, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 136492, 10, -4 },
{ 80622, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 123923, 10, -4 },
{ 133385, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 139221, 10, -4 },
{ 106603, 10, -4 },
{ 133385, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 68301, 10, -4 },
{ 58301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 124823, 10, -4 },
{ 130875, 10, -4 },
{ 138759, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 119248, 10, -4 },
{ 111278, 10, -4 },
{ 14383, 10, -3 },
{ 14383, 10, -3 },
{ 104482, 10, -4 },
{ 100497, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 62932, 10, -4 },
{ 71401, 10, -4 },
{ 73671, 10, -4 },
{ 63671, 10, -4 },
{ 55201, 10, -4 },
{ 52932, 10, -4 },
{ 66401, 10, -4 },
{ 57932, 10, -4 },
{ 60201, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 63301, 10, -4 },
{ 31951, 10, -4 },
{ 63301, 10, -4 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 49272, 10, -4 },
{ 49272, 10, -4 }
},
y {
{ -38776, 10, -4 },
{ -48776, 10, -4 },
{ -38776, 10, -4 },
{ -3776, 10, -4 },
{ -17436, 10, -4 },
{ -116, 10, -4 },
{ 48776, 10, -4 },
{ -8776, 10, -4 },
{ 36224, 10, -4 },
{ 26224, 10, -4 },
{ 11224, 10, -4 },
{ 6224, 10, -4 },
{ 26224, 10, -4 },
{ 23176, 10, -4 },
{ 21224, 10, -4 },
{ 41224, 10, -4 },
{ 31224, 10, -4 },
{ 36224, 10, -4 },
{ 39271, 10, -4 },
{ 21224, 10, -4 },
{ 26224, 10, -4 },
{ 21224, 10, -4 },
{ 11224, 10, -4 },
{ -8776, 10, -4 },
{ 6224, 10, -4 },
{ -3776, 10, -4 },
{ 26224, 10, -4 },
{ -13776, 10, -4 },
{ -17436, 10, -4 },
{ -116, 10, -4 },
{ 11224, 10, -4 },
{ 36224, 10, -4 },
{ -8776, 10, -4 },
{ -23776, 10, -4 },
{ 21224, 10, -4 },
{ -13776, 10, -4 },
{ -28776, 10, -4 },
{ -23776, 10, -4 },
{ 41224, 10, -4 },
{ 41224, 10, -4 },
{ 26224, 10, -4 },
{ 36224, 10, -4 },
{ -38776, 10, -4 },
{ -8776, 10, -4 },
{ 17772, 10, -4 },
{ 17507, 10, -4 },
{ 20084, 10, -4 },
{ 16474, 10, -4 },
{ 16474, 10, -4 },
{ 45973, 10, -4 },
{ 45973, 10, -4 },
{ 27076, 10, -4 },
{ 35371, 10, -4 },
{ 4205, 10, -3 },
{ 35147, 10, -4 },
{ 32424, 10, -4 },
{ 24, 10, -4 },
{ -20537, 10, -4 },
{ -22806, 10, -4 },
{ -14336, 10, -4 },
{ 2984, 10, -4 },
{ 5253, 10, -4 },
{ -3216, 10, -4 },
{ 16593, 10, -4 },
{ 14324, 10, -4 },
{ 5854, 10, -4 },
{ -2576, 10, -4 },
{ -26876, 10, -4 },
{ 15024, 10, -4 },
{ -26876, 10, -4 },
{ 47424, 10, -4 },
{ 35854, 10, -4 },
{ 44324, 10, -4 },
{ 46593, 10, -4 },
{ 23124, 10, -4 },
{ 39324, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
13,
20,
21,
22,
23,
27,
27,
28,
28,
32,
33,
34,
35,
36,
37,
39,
41
},
aid2 {
20,
25,
45,
21,
22,
23,
25,
32,
35,
33,
34,
39,
36,
37,
41,
38,
38,
42,
42
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 103, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
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 "2021.10.14"
},
value binary '00000371F07FB1C00000000000000000000000000001600000003C78
8100000000005801D000001F00000000000E28C19A143FF093081000A802377774008280293112
2009D821387498886072C09D91942008688602C8C8271C89C08F80000200001000000000040000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(o-to
lyl)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyridyl]prop
anamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-me
thylphenyl)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3-pyrid
inyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-
N-[4-(2-methylphenyl)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]
pyrazin-2-yl)pyridin-3-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-me
thylphenyl)-6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridin-
3-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-me
thylphenyl)-6-(6-oxidanylidene-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-y
l)pyridin-3-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(6-keto-1,3,4,7,8,
8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-4-(o-tolyl)-3-pyridyl]-N,2-dimethyl-pr
opionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C32H32F6N4O2/c1-19-7-5-6-8-24(19)25-16-27(41-11-1
2-42-23(18-41)9-10-28(42)43)39-17-26(25)40(4)29(44)30(2,3)20-13-21(31(33,34)35
)15-22(14-20)32(36,37)38/h5-8,13-17,23H,9-12,18H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YFKZIDCOCYGNOA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 64, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "618.24294525"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H32F6N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "618.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)
(F)F)C(F)(F)F)N4CCN5C(C4)CCC5=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)
(F)F)C(F)(F)F)N4CCN5C(C4)CCC5=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 568, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "618.24294525"
}
},
count {
heavy-atom 44,
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
}
}
}