PC-Compounds ::= {
{
id {
id cid 10120166
},
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
},
element {
f,
f,
f,
f,
f,
f,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
39,
39
},
aid2 {
29,
29,
29,
30,
30,
30,
14,
39,
68,
14,
19,
24,
28,
33,
35,
27,
28,
13,
14,
15,
16,
17,
18,
40,
41,
42,
43,
44,
45,
20,
46,
21,
47,
22,
27,
23,
30,
23,
29,
25,
26,
48,
49,
50,
51,
31,
32,
28,
52,
53,
34,
36,
37,
54,
39,
55,
56,
38,
57,
58,
59,
60,
61,
62,
63,
38,
64,
65,
66,
67
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 58301, 10, -4 },
{ 71962, 10, -4 },
{ 68301, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 3732, 10, -3 },
{ 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 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 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 },
{ 66592, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 94651, 10, -4 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 },
{ 86822, 10, -4 },
{ 80622, 10, -4 },
{ 74422, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 3732, 10, -3 }
},
y {
{ -5993, 10, -3 },
{ -5627, 10, -3 },
{ -4261, 10, -3 },
{ -5627, 10, -3 },
{ -5993, 10, -3 },
{ -4261, 10, -3 },
{ -627, 10, -3 },
{ 5373, 10, -3 },
{ -627, 10, -3 },
{ 3373, 10, -3 },
{ 1873, 10, -3 },
{ -2127, 10, -3 },
{ -3127, 10, -3 },
{ -1127, 10, -3 },
{ -2127, 10, -3 },
{ -2127, 10, -3 },
{ -3627, 10, -3 },
{ -3627, 10, -3 },
{ 373, 10, -3 },
{ -4627, 10, -3 },
{ -4627, 10, -3 },
{ 873, 10, -3 },
{ -5127, 10, -3 },
{ -1127, 10, -3 },
{ 373, 10, -3 },
{ 1873, 10, -3 },
{ 873, 10, -3 },
{ 2373, 10, -3 },
{ -5127, 10, -3 },
{ -5127, 10, -3 },
{ 873, 10, -3 },
{ -627, 10, -3 },
{ 3873, 10, -3 },
{ 373, 10, -3 },
{ 3873, 10, -3 },
{ 1873, 10, -3 },
{ -1127, 10, -3 },
{ -627, 10, -3 },
{ 4873, 10, -3 },
{ -2747, 10, -3 },
{ -2127, 10, -3 },
{ -1507, 10, -3 },
{ -1507, 10, -3 },
{ -2127, 10, -3 },
{ -2747, 10, -3 },
{ -3317, 10, -3 },
{ -3317, 10, -3 },
{ -5747, 10, -3 },
{ -16639, 10, -4 },
{ -1437, 10, -3 },
{ -5901, 10, -4 },
{ 2183, 10, -3 },
{ 563, 10, -3 },
{ -937, 10, -3 },
{ 39807, 10, -4 },
{ 32904, 10, -4 },
{ 683, 10, -3 },
{ 33361, 10, -4 },
{ 4183, 10, -3 },
{ 441, 10, -2 },
{ 1873, 10, -3 },
{ 2493, 10, -3 },
{ 1873, 10, -3 },
{ -1747, 10, -3 },
{ -937, 10, -3 },
{ 47654, 10, -4 },
{ 54556, 10, -4 },
{ 5993, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
13,
13,
17,
18,
19,
19,
20,
21,
22,
25,
25,
26,
31,
32,
34,
37
},
aid2 {
27,
28,
17,
18,
20,
21,
22,
27,
23,
23,
26,
31,
32,
28,
34,
37,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 798, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 7
},
{
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 "2021.10.14"
},
value binary '00000371E07B31C00000000000000000000000000000000000003C60
8000000000000001D000001F00000800000E08E19A163FF093081200A802377774008280293112
2009D8213874988A7072C09D91942008688602D8C8271888C08F80000200001000000000040000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[2-hydroxyethyl(me
thyl)amino]-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 "2021.10.14"
},
value sval "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[2-hydroxyethyl(me
thyl)amino]-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 "2021.10.14"
},
value sval "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[2-hydroxye
thyl(methyl)amino]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanam
ide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[2-hydroxyethyl(me
thyl)amino]-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 "2021.10.14"
},
value sval "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[2-hydroxyethyl(me
thyl)amino]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethyl-propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[2-hydroxyethyl(me
thyl)amino]-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 "2021.10.14"
},
value sval "InChI=1S/C28H29F6N3O2/c1-17-8-6-7-9-21(17)22-15-24(36(4)10
-11-38)35-16-23(22)37(5)25(39)26(2,3)18-12-19(27(29,30)31)14-20(13-18)28(32,33
)34/h6-9,12-16,38H,10-11H2,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IWQYMFHSVCMCNX-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 63, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "553.21639615"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H29F6N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "553.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
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(C)CCO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
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(C)CCO"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 567, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "553.21639615"
}
},
count {
heavy-atom 39,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}