PC-Compounds ::= {
{
id {
id cid 16063768
},
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,
16,
17,
17,
17,
18,
18,
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,
38,
38,
39,
39,
39,
40,
40,
42,
42,
43,
43,
44
},
aid2 {
41,
45,
45,
45,
46,
46,
46,
21,
62,
29,
14,
15,
17,
18,
20,
22,
22,
26,
25,
29,
31,
16,
18,
47,
20,
21,
48,
19,
49,
50,
19,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
23,
24,
61,
25,
27,
26,
63,
30,
33,
29,
32,
34,
35,
36,
39,
64,
65,
66,
37,
38,
40,
67,
68,
69,
70,
71,
72,
73,
41,
76,
42,
74,
43,
75,
77,
78,
79,
41,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 10,
top 16,
bottom 18,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 10,
top 20,
bottom 21,
below 48,
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,
78,
79,
80,
81
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 35981, 10, -4 },
{ 55981, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 133385, 10, -4 },
{ 133385, 10, -4 },
{ 115263, 10, -4 },
{ 139221, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 68301, 10, -4 },
{ 58301, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 124823, 10, -4 },
{ 120632, 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 },
{ 104482, 10, -4 },
{ 100497, 10, -4 },
{ 121369, 10, -4 },
{ 117383, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 66401, 10, -4 },
{ 57932, 10, -4 },
{ 60201, 10, -4 },
{ 63301, 10, -4 },
{ 62932, 10, -4 },
{ 71401, 10, -4 },
{ 73671, 10, -4 },
{ 63671, 10, -4 },
{ 55201, 10, -4 },
{ 52932, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 63301, 10, -4 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 49272, 10, -4 },
{ 31951, 10, -4 }
},
y {
{ 344, 10, -2 },
{ -556, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ -106, 10, -2 },
{ -2426, 10, -3 },
{ -694, 10, -3 },
{ 494, 10, -2 },
{ -156, 10, -2 },
{ 294, 10, -2 },
{ 194, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 194, 10, -2 },
{ 344, 10, -2 },
{ 16353, 10, -4 },
{ 32447, 10, -4 },
{ 144, 10, -2 },
{ 244, 10, -2 },
{ 294, 10, -2 },
{ 444, 10, -2 },
{ 144, 10, -2 },
{ 194, 10, -2 },
{ 144, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 194, 10, -2 },
{ -156, 10, -2 },
{ -106, 10, -2 },
{ 294, 10, -2 },
{ 44, 10, -2 },
{ -206, 10, -2 },
{ 144, 10, -2 },
{ -2426, 10, -3 },
{ -694, 10, -3 },
{ 344, 10, -2 },
{ -156, 10, -2 },
{ -306, 10, -2 },
{ 344, 10, -2 },
{ 194, 10, -2 },
{ 294, 10, -2 },
{ -206, 10, -2 },
{ -356, 10, -2 },
{ -306, 10, -2 },
{ -456, 10, -2 },
{ -156, 10, -2 },
{ 10948, 10, -4 },
{ 375, 10, -2 },
{ 10684, 10, -4 },
{ 1326, 10, -3 },
{ 3554, 10, -3 },
{ 38116, 10, -4 },
{ 9651, 10, -4 },
{ 9651, 10, -4 },
{ 20253, 10, -4 },
{ 28547, 10, -4 },
{ 35226, 10, -4 },
{ 28323, 10, -4 },
{ 43323, 10, -4 },
{ 50226, 10, -4 },
{ 256, 10, -2 },
{ 556, 10, -2 },
{ -68, 10, -2 },
{ 9769, 10, -4 },
{ 75, 10, -2 },
{ -969, 10, -4 },
{ 82, 10, -2 },
{ -2736, 10, -3 },
{ -2963, 10, -3 },
{ -2116, 10, -3 },
{ -384, 10, -3 },
{ -157, 10, -3 },
{ -1004, 10, -3 },
{ -94, 10, -2 },
{ -337, 10, -2 },
{ 406, 10, -2 },
{ 29031, 10, -4 },
{ 375, 10, -2 },
{ 39769, 10, -4 },
{ 163, 10, -2 },
{ -337, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
14,
15,
22,
23,
24,
25,
27,
27,
30,
32,
32,
33,
36,
37,
38,
40,
42,
43
},
aid2 {
22,
26,
47,
21,
23,
24,
25,
26,
30,
33,
36,
37,
38,
40,
41,
42,
43,
41,
44,
44
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 104, 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
8100000000005801D000001F00000800000E28E19A1E3FF093081200A802377774008280293112
2009D8213874988A7072C09D919460086A8602D8C8271888C08F80000200001000000000040000
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-[(4S,8aS)-4-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H
-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-2-[3,5-bi
s(trifluoromethyl)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-[(4S,8aS)-4-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H
-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-b
is(trifluoromethyl)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-[(4S,8aS)-4-(hydroxymethy
l)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fl
uoro-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-[(4S,8aS)-4-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H
-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-2-[3,5-b
is(trifluoromethyl)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-[(4S,8aS)-4-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H
-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoranyl-2-methyl-phenyl)pyridin-3-yl]-2-[3
,5-bis(trifluoromethyl)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-[(4S,8aS)-4-methylol-3,4,6,7,8,8a-hexahydro-1H-pyrrol
o[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-2-[3,5-bis(trifl
uoromethyl)phenyl]-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/c1-19-10-23(34)7-8-26(19)27-14-29(43
-16-24-6-5-9-44(24)25(17-43)18-45)41-15-28(27)42(4)30(46)31(2,3)20-11-21(32(35
,36)37)13-22(12-20)33(38,39)40/h7-8,10-15,24-25,45H,5-6,9,16-18H2,1-4H3/t24-,2
5-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UXCBTZDZHHGJKO-DQEYMECFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 68, 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)N4CC5CCCN5C(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)N4C[C@@H]5CCCN5[C@@H](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 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}