PC-Compounds ::= {
{
id {
id cid 10210377
},
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
},
element {
f,
f,
f,
f,
f,
f,
o,
o,
o,
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,
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
},
charge {
{
aid 8,
value -1
},
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
21,
21,
22,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
37,
37,
38,
38,
39
},
aid2 {
40,
40,
40,
41,
41,
41,
15,
50,
10,
23,
13,
14,
17,
17,
22,
20,
23,
28,
15,
42,
43,
16,
44,
45,
16,
46,
47,
48,
18,
19,
49,
20,
24,
22,
23,
25,
26,
27,
51,
29,
32,
30,
31,
52,
53,
54,
55,
56,
57,
58,
59,
60,
36,
37,
33,
61,
34,
62,
38,
63,
35,
41,
35,
40,
64,
39,
65,
66,
67,
68,
39,
69,
70
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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 10,
above 8,
top 13,
bottom 14,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 7,
top 13,
bottom 16,
below 46,
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
},
conformers {
{
x {
{ 2366, 10, -3 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 45981, 10, -4 },
{ 35981, 10, -4 },
{ 55981, 10, -4 },
{ 137476, 10, -4 },
{ 107831, 10, -4 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 120263, 10, -4 },
{ 121954, 10, -4 },
{ 130044, 10, -4 },
{ 13109, 10, -3 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 58301, 10, -4 },
{ 68301, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 122179, 10, -4 },
{ 114599, 10, -4 },
{ 116938, 10, -4 },
{ 125054, 10, -4 },
{ 12844, 10, -3 },
{ 133005, 10, -4 },
{ 137154, 10, -4 },
{ 111972, 10, -4 },
{ 143372, 10, -4 },
{ 83913, 10, -4 },
{ 52932, 10, -4 },
{ 55201, 10, -4 },
{ 63671, 10, -4 },
{ 73671, 10, -4 },
{ 71401, 10, -4 },
{ 62932, 10, -4 },
{ 86822, 10, -4 },
{ 80622, 10, -4 },
{ 74422, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 83913, 10, -4 },
{ 31951, 10, -4 },
{ 111972, 10, -4 },
{ 112163, 10, -4 },
{ 120632, 10, -4 },
{ 118363, 10, -4 },
{ 83913, 10, -4 },
{ 97942, 10, -4 }
},
y {
{ 2376, 10, -4 },
{ -11284, 10, -4 },
{ -14944, 10, -4 },
{ 33716, 10, -4 },
{ 23716, 10, -4 },
{ 23716, 10, -4 },
{ -13012, 10, -4 },
{ -32976, 10, -4 },
{ -21284, 10, -4 },
{ -26284, 10, -4 },
{ -26284, 10, -4 },
{ -6284, 10, -4 },
{ -17624, 10, -4 },
{ -33716, 10, -4 },
{ -19703, 10, -4 },
{ -29648, 10, -4 },
{ -21284, 10, -4 },
{ -11284, 10, -4 },
{ -6284, 10, -4 },
{ -11284, 10, -4 },
{ -6284, 10, -4 },
{ -21284, 10, -4 },
{ -11284, 10, -4 },
{ 3716, 10, -4 },
{ -1284, 10, -4 },
{ -14944, 10, -4 },
{ 2376, 10, -4 },
{ 3716, 10, -4 },
{ 8716, 10, -4 },
{ 8716, 10, -4 },
{ -6284, 10, -4 },
{ 8716, 10, -4 },
{ 13716, 10, -4 },
{ -1284, 10, -4 },
{ 8716, 10, -4 },
{ 18716, 10, -4 },
{ 3716, 10, -4 },
{ 18716, 10, -4 },
{ 23716, 10, -4 },
{ -6284, 10, -4 },
{ 23716, 10, -4 },
{ -11728, 10, -4 },
{ -15102, 10, -4 },
{ -3736, 10, -3 },
{ -39085, 10, -4 },
{ -13714, 10, -4 },
{ -35545, 10, -4 },
{ -28359, 10, -4 },
{ -8184, 10, -4 },
{ -14928, 10, -4 },
{ -24384, 10, -4 },
{ -11844, 10, -4 },
{ -20314, 10, -4 },
{ -18044, 10, -4 },
{ -724, 10, -4 },
{ 7745, 10, -4 },
{ 5476, 10, -4 },
{ 3716, 10, -4 },
{ 9916, 10, -4 },
{ 3716, 10, -4 },
{ 11816, 10, -4 },
{ -12484, 10, -4 },
{ 5616, 10, -4 },
{ 11816, 10, -4 },
{ 21816, 10, -4 },
{ -1654, 10, -4 },
{ 616, 10, -4 },
{ 9085, 10, -4 },
{ 21816, 10, -4 },
{ 29916, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
11,
15,
17,
18,
19,
20,
24,
24,
25,
25,
29,
30,
31,
32,
33,
34,
36,
38
},
aid2 {
8,
17,
22,
7,
18,
19,
20,
22,
29,
32,
30,
31,
36,
33,
34,
38,
35,
35,
39,
39
}
}
}
}
}
},
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 { 909, 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 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 '00000371E07B31C00000000000000000000000000001600000003C60
8000000000000001D000001F00040800000E1CE19A163FF093181200A802377774008280293112
2029D82138749A8A7072C09D919460086A8602D8C8271888C08F80000200001000000000040000
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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(3-hydroxy-1-oxido
-pyrrolidin-1-ium-1-yl)-4-(o-tolyl)-3-pyridyl]-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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(3-hydroxy-1-oxido
-1-pyrrolidin-1-iumyl)-4-(2-methylphenyl)-3-pyridinyl]-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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(3-hydroxy-
1-oxidopyrrolidin-1-ium-1-yl)-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimet
hylpropanamide"
},
{
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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(3-hydroxy-1-oxido
pyrrolidin-1-ium-1-yl)-4-(2-methylphenyl)pyridin-3-yl]-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 "2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-me
thylphenyl)-6-(1-oxidanidyl-3-oxidanyl-pyrrolidin-1-ium-1-yl)pyridin-3-yl]prop
anamide"
},
{
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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(3-hydroxy-1-oxido
-pyrrolidin-1-ium-1-yl)-4-(o-tolyl)-3-pyridyl]-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/C29H29F6N3O3/c1-17-7-5-6-8-22(17)23-14-25(38(41)1
0-9-21(39)16-38)36-15-24(23)37(4)26(40)27(2,3)18-11-19(28(30,31)32)13-20(12-18
)29(33,34)35/h5-8,11-15,21,39H,9-10,16H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "STEMUHCMFCWMHF-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 { 57, 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 "581.21131077"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H29F6N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "581.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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)[N+]4(CCC(C4)O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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)[N+]4(CCC(C4)O)[O-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 715, 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 "581.21131077"
}
},
count {
heavy-atom 41,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}