PC-Compounds ::= {
{
id {
id cid 16063792
},
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
},
element {
cl,
f,
f,
f,
f,
f,
f,
f,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
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,
39,
39,
40,
40,
40,
41,
41,
42
},
aid2 {
79,
43,
44,
44,
44,
45,
45,
45,
28,
14,
16,
19,
17,
20,
21,
21,
25,
24,
28,
33,
15,
17,
46,
18,
47,
48,
18,
49,
50,
51,
52,
53,
54,
20,
55,
56,
57,
58,
22,
23,
59,
24,
27,
25,
60,
28,
29,
30,
31,
32,
34,
35,
36,
61,
62,
63,
64,
65,
66,
37,
40,
67,
68,
69,
41,
70,
38,
71,
39,
72,
43,
73,
42,
45,
42,
44,
74,
75,
76,
43,
77,
78
},
order {
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 10,
top 17,
bottom 15,
below 46,
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
},
conformers {
{
x {
{ 56915, 10, -4 },
{ 25981, 10, -4 },
{ 0, 10, 0 },
{ 366, 10, -3 },
{ 1366, 10, -3 },
{ 25981, 10, -4 },
{ 15981, 10, -4 },
{ 35981, 10, -4 },
{ 60622, 10, -4 },
{ 103923, 10, -4 },
{ 86602, 10, -4 },
{ 77942, 10, -4 },
{ 51962, 10, -4 },
{ 103923, 10, -4 },
{ 113385, 10, -4 },
{ 113385, 10, -4 },
{ 95263, 10, -4 },
{ 119221, 10, -4 },
{ 95263, 10, -4 },
{ 86602, 10, -4 },
{ 77942, 10, -4 },
{ 69282, 10, -4 },
{ 60622, 10, -4 },
{ 60622, 10, -4 },
{ 69282, 10, -4 },
{ 43301, 10, -4 },
{ 51962, 10, -4 },
{ 51962, 10, -4 },
{ 34641, 10, -4 },
{ 48301, 10, -4 },
{ 38301, 10, -4 },
{ 51962, 10, -4 },
{ 43301, 10, -4 },
{ 43301, 10, -4 },
{ 34641, 10, -4 },
{ 25981, 10, -4 },
{ 43301, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 60622, 10, -4 },
{ 34641, 10, -4 },
{ 1732, 10, -3 },
{ 34641, 10, -4 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 104823, 10, -4 },
{ 110875, 10, -4 },
{ 118759, 10, -4 },
{ 118759, 10, -4 },
{ 110875, 10, -4 },
{ 91278, 10, -4 },
{ 99248, 10, -4 },
{ 12383, 10, -3 },
{ 12383, 10, -3 },
{ 99248, 10, -4 },
{ 91278, 10, -4 },
{ 84482, 10, -4 },
{ 80497, 10, -4 },
{ 69282, 10, -4 },
{ 69282, 10, -4 },
{ 42932, 10, -4 },
{ 51401, 10, -4 },
{ 53671, 10, -4 },
{ 43671, 10, -4 },
{ 35201, 10, -4 },
{ 32932, 10, -4 },
{ 46401, 10, -4 },
{ 37932, 10, -4 },
{ 40201, 10, -4 },
{ 43301, 10, -4 },
{ 4001, 10, -3 },
{ 25981, 10, -4 },
{ 43301, 10, -4 },
{ 63722, 10, -4 },
{ 65991, 10, -4 },
{ 57522, 10, -4 },
{ 29272, 10, -4 },
{ 11951, 10, -4 },
{ 66915, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 114988, 10, -4 },
{ 69988, 10, -4 },
{ 56327, 10, -4 },
{ 73648, 10, -4 },
{ 24988, 10, -4 },
{ 34988, 10, -4 },
{ 34988, 10, -4 },
{ 64988, 10, -4 },
{ 109988, 10, -4 },
{ 99988, 10, -4 },
{ 84988, 10, -4 },
{ 79988, 10, -4 },
{ 99988, 10, -4 },
{ 9694, 10, -3 },
{ 113035, 10, -4 },
{ 94988, 10, -4 },
{ 104988, 10, -4 },
{ 114988, 10, -4 },
{ 109988, 10, -4 },
{ 94988, 10, -4 },
{ 99988, 10, -4 },
{ 94988, 10, -4 },
{ 84988, 10, -4 },
{ 79988, 10, -4 },
{ 64988, 10, -4 },
{ 99988, 10, -4 },
{ 69988, 10, -4 },
{ 59988, 10, -4 },
{ 56327, 10, -4 },
{ 73648, 10, -4 },
{ 109988, 10, -4 },
{ 84988, 10, -4 },
{ 94988, 10, -4 },
{ 49988, 10, -4 },
{ 64988, 10, -4 },
{ 114988, 10, -4 },
{ 44988, 10, -4 },
{ 59988, 10, -4 },
{ 114988, 10, -4 },
{ 99988, 10, -4 },
{ 49988, 10, -4 },
{ 109988, 10, -4 },
{ 64988, 10, -4 },
{ 34988, 10, -4 },
{ 91535, 10, -4 },
{ 91271, 10, -4 },
{ 93848, 10, -4 },
{ 116127, 10, -4 },
{ 118704, 10, -4 },
{ 90238, 10, -4 },
{ 90238, 10, -4 },
{ 10084, 10, -3 },
{ 109135, 10, -4 },
{ 119737, 10, -4 },
{ 119737, 10, -4 },
{ 115814, 10, -4 },
{ 108911, 10, -4 },
{ 106188, 10, -4 },
{ 73788, 10, -4 },
{ 53227, 10, -4 },
{ 50958, 10, -4 },
{ 59427, 10, -4 },
{ 76748, 10, -4 },
{ 79017, 10, -4 },
{ 70548, 10, -4 },
{ 90357, 10, -4 },
{ 88088, 10, -4 },
{ 79618, 10, -4 },
{ 88788, 10, -4 },
{ 46888, 10, -4 },
{ 71188, 10, -4 },
{ 121188, 10, -4 },
{ 109618, 10, -4 },
{ 118088, 10, -4 },
{ 120357, 10, -4 },
{ 96888, 10, -4 },
{ 46888, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
14,
21,
22,
23,
24,
27,
27,
29,
29,
32,
34,
35,
36,
37,
38,
39,
41
},
aid2 {
21,
25,
46,
22,
23,
24,
25,
32,
34,
35,
36,
37,
41,
38,
39,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 984, 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 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 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 "2021.05.07"
},
value binary '00000371F07FA1C00400000000000000000000000001600000003C78
8100000000005801D000001F00000000000E28C19A1C3FF093081000A802377774008280293112
2009D821387498886072C09D91942008688602C8C8271888C08F80000200001000000000040000
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-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazi
n-2-yl]-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-2-[3,5-bis(trifluoromethyl)phe
nyl]-N,2-dimethyl-propanamide;hydrochloride"
},
{
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-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazi
n-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)ph
enyl]-N,2-dimethylpropanamide;hydrochloride"
},
{
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-[(8aR)-3,4,6,7,8,8a-hexah
ydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)pyridin-
3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydroc
hloride"
},
{
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-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazi
n-2-yl]-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)ph
enyl]-N,2-dimethylpropanamide;hydrochloride"
},
{
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-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazi
n-2-yl]-4-(4-fluoranyl-2-methyl-phenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethy
l)phenyl]-N,2-dimethyl-propanamide;hydrochloride"
},
{
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-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazi
n-2-yl]-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-2-[3,5-bis(trifluoromethyl)phe
nyl]-N,2-dimethyl-propionamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H33F7N4O.ClH/c1-19-12-23(33)7-8-25(19)26-16-28
(43-11-10-42-9-5-6-24(42)18-43)40-17-27(26)41(4)29(44)30(2,3)20-13-21(31(34,35
)36)15-22(14-20)32(37,38)39;/h7-8,12-17,24H,5-6,9-11,18H2,1-4H3;1H/t24-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YZFVRJKYBWDJQM-GJFSDDNBSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "658.2309365"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H34ClF7N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "659.1"
},
{
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)N4CCN5CCCC5C4.Cl"
},
{
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)N4CCN5CCC[C@@H]5C4.Cl"
},
{
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 { 397, 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 "658.2309365"
}
},
count {
heavy-atom 45,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}