PC-Compounds ::= {
{
id {
id cid 11227236
},
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
},
element {
cl,
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,
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,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
14,
15,
15,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
28,
29,
30,
30,
30,
31,
31,
34,
34,
35,
35,
35,
36,
36,
37,
38,
38,
39,
39,
40,
40,
41
},
aid2 {
37,
32,
32,
32,
33,
33,
33,
16,
34,
67,
36,
69,
16,
21,
26,
27,
30,
35,
27,
29,
15,
16,
17,
18,
19,
20,
42,
43,
44,
45,
46,
47,
22,
48,
23,
49,
24,
29,
25,
33,
25,
32,
28,
31,
50,
51,
52,
53,
28,
54,
55,
34,
56,
57,
37,
38,
36,
58,
59,
60,
61,
62,
63,
39,
40,
64,
41,
65,
41,
66,
68
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 34,
above 9,
top 30,
bottom 36,
below 58,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 58301, 10, -4 },
{ 68301, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 55981, 10, -4 },
{ 62181, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 29781, 10, -4 },
{ 35981, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 45981, 10, -4 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 94651, 10, -4 },
{ 31951, 10, -4 }
},
y {
{ 1528, 10, -3 },
{ -5972, 10, -3 },
{ -6338, 10, -3 },
{ -4606, 10, -3 },
{ -5972, 10, -3 },
{ -6338, 10, -3 },
{ -4606, 10, -3 },
{ -972, 10, -3 },
{ 5028, 10, -3 },
{ 6028, 10, -3 },
{ -972, 10, -3 },
{ 3028, 10, -3 },
{ 1528, 10, -3 },
{ -2472, 10, -3 },
{ -3472, 10, -3 },
{ -1472, 10, -3 },
{ -2472, 10, -3 },
{ -2472, 10, -3 },
{ -3972, 10, -3 },
{ -3972, 10, -3 },
{ 28, 10, -3 },
{ -4972, 10, -3 },
{ -4972, 10, -3 },
{ 528, 10, -3 },
{ -5472, 10, -3 },
{ -1472, 10, -3 },
{ 2028, 10, -3 },
{ 1528, 10, -3 },
{ 528, 10, -3 },
{ 3528, 10, -3 },
{ 28, 10, -3 },
{ -5472, 10, -3 },
{ -5472, 10, -3 },
{ 4528, 10, -3 },
{ 3528, 10, -3 },
{ 5028, 10, -3 },
{ 528, 10, -3 },
{ -972, 10, -3 },
{ 28, 10, -3 },
{ -1472, 10, -3 },
{ -972, 10, -3 },
{ -3092, 10, -3 },
{ -2472, 10, -3 },
{ -1852, 10, -3 },
{ -1852, 10, -3 },
{ -2472, 10, -3 },
{ -3092, 10, -3 },
{ -3662, 10, -3 },
{ -3662, 10, -3 },
{ -6092, 10, -3 },
{ -20089, 10, -4 },
{ -1782, 10, -3 },
{ -9351, 10, -4 },
{ 1838, 10, -3 },
{ 218, 10, -3 },
{ 36357, 10, -4 },
{ 29454, 10, -4 },
{ 5148, 10, -3 },
{ 29911, 10, -4 },
{ 3838, 10, -3 },
{ 40649, 10, -4 },
{ 51357, 10, -4 },
{ 44454, 10, -4 },
{ -1282, 10, -3 },
{ 338, 10, -3 },
{ -2092, 10, -3 },
{ 5648, 10, -3 },
{ -1282, 10, -3 },
{ 6338, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
15,
15,
19,
20,
21,
21,
22,
23,
24,
27,
31,
31,
34,
37,
38,
39,
40
},
aid2 {
27,
29,
19,
20,
22,
23,
24,
29,
25,
25,
28,
28,
37,
38,
9,
39,
40,
41,
41
}
}
}
}
}
},
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 { 854, 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 2
},
{
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 8
},
{
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 '00000371E07B31C00400000000000000000000000000000000003C60
8000000000000001D000001F02000800000E1EE19A363FF093081200A802377774008280293117
2009D8213876988B7072C19F919460086A8602D9C8271888C08F80000200000100000000040000
020000000000000000'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-[4-(2-chlorophenyl)-6
-[2,3-dihydroxypropyl(methyl)amino]-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-[4-(2-chlorophenyl)-6
-[2,3-dihydroxypropyl(methyl)amino]-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-[4-(2-chloroph
enyl)-6-[2,3-dihydroxypropyl(methyl)amino]pyridin-3-yl]-N,2-dimethylpro
panamide"
},
{
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-[4-(2-chlorophenyl)-6
-[2,3-dihydroxypropyl(methyl)amino]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 "N-[6-[2,3-bis(oxidanyl)propyl-methyl-amino]-4-(2-chlorophe
nyl)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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6
-[glyceryl(methyl)amino]-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/C28H28ClF6N3O3/c1-26(2,16-9-17(27(30,31)32)11-18(
10-16)28(33,34)35)25(41)38(4)23-13-36-24(37(3)14-19(40)15-39)12-21(23)20-7-5-6
-8-22(20)29/h5-13,19,39-40H,14-15H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BJGOQFGYQIOPSP-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 { 59, 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 "603.1723384"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H28ClF6N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "604.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C
2C3=CC=CC=C3Cl)N(C)CC(CO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C
2C3=CC=CC=C3Cl)N(C)CC(CO)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 { 769, 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 "603.1723384"
}
},
count {
heavy-atom 41,
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
}
}
}