PC-Compounds ::= {
{
id {
id cid 16063765
},
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
},
element {
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
}
},
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,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
25,
25,
25,
25,
26,
26,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
41
},
aid2 {
42,
43,
43,
43,
44,
44,
44,
27,
13,
15,
18,
16,
19,
20,
20,
24,
23,
27,
32,
14,
16,
45,
17,
46,
47,
17,
48,
49,
50,
51,
52,
53,
19,
54,
55,
56,
57,
21,
22,
58,
23,
26,
24,
59,
27,
28,
29,
30,
31,
33,
34,
35,
60,
61,
62,
63,
64,
65,
38,
39,
66,
67,
68,
40,
69,
36,
70,
37,
71,
41,
44,
41,
43,
42,
72,
73,
74,
75,
42,
76,
77
},
order {
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 9,
top 14,
bottom 16,
below 45,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 45981, 10, -4 },
{ 35981, 10, -4 },
{ 55981, 10, -4 },
{ 80622, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 123923, 10, -4 },
{ 133385, 10, -4 },
{ 133385, 10, -4 },
{ 115263, 10, -4 },
{ 139221, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 68301, 10, -4 },
{ 58301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 124823, 10, -4 },
{ 130875, 10, -4 },
{ 138759, 10, -4 },
{ 138759, 10, -4 },
{ 130875, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 14383, 10, -3 },
{ 14383, 10, -3 },
{ 119248, 10, -4 },
{ 111278, 10, -4 },
{ 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 },
{ 63301, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 49272, 10, -4 },
{ 31951, 10, -4 }
},
y {
{ 45, 10, -1 },
{ -0, 10, 0 },
{ -1366, 10, -3 },
{ 366, 10, -3 },
{ -45, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -5, 10, -1 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 3, 10, 0 },
{ 26953, 10, -4 },
{ 43047, 10, -4 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 3, 10, 0 },
{ 0, 10, 0 },
{ -1, 10, 0 },
{ -1366, 10, -3 },
{ 366, 10, -3 },
{ 4, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ -2, 10, 0 },
{ 4, 10, 0 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ 21548, 10, -4 },
{ 21284, 10, -4 },
{ 2386, 10, -3 },
{ 4614, 10, -3 },
{ 48716, 10, -4 },
{ 2025, 10, -3 },
{ 2025, 10, -3 },
{ 30853, 10, -4 },
{ 39147, 10, -4 },
{ 4975, 10, -3 },
{ 4975, 10, -3 },
{ 45826, 10, -4 },
{ 38923, 10, -4 },
{ 362, 10, -2 },
{ 38, 10, -2 },
{ -1676, 10, -3 },
{ -1903, 10, -3 },
{ -1056, 10, -3 },
{ 676, 10, -3 },
{ 903, 10, -3 },
{ 56, 10, -3 },
{ 20369, 10, -4 },
{ 181, 10, -2 },
{ 9631, 10, -4 },
{ 188, 10, -2 },
{ -231, 10, -2 },
{ 12, 10, -2 },
{ 512, 10, -2 },
{ 39631, 10, -4 },
{ 481, 10, -2 },
{ 50369, 10, -4 },
{ 269, 10, -2 },
{ -231, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
13,
20,
21,
22,
23,
26,
26,
28,
28,
31,
33,
34,
35,
36,
37,
38,
40
},
aid2 {
20,
24,
45,
21,
22,
23,
24,
31,
33,
34,
35,
38,
40,
36,
37,
41,
41,
42,
42
}
}
}
}
}
},
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 0
},
{
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 '00000371F07FA1C00000000000000000000000000001600000003C78
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-[(8aS)-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"
},
{
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-[(8aS)-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"
},
{
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-[(8aS)-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"
},
{
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-[(8aS)-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"
},
{
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-[(8aS)-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"
},
{
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-[(8aS)-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"
},
{
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/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/t24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NNVSEFRHINKQTR-DEOSSOPVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 74, 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 "622.25425882"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H33F7N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "622.6"
},
{
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)N4CCN5CCCC5C4"
},
{
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"
},
{
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 "622.25425882"
}
},
count {
heavy-atom 44,
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 1,
tautomers -1
}
}
}