PC-Compounds ::= {
{
id {
id cid 69993090
},
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
},
element {
f,
f,
f,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
29,
29,
29,
30,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
38,
38,
38,
15,
22,
31,
13,
15,
45,
14,
16,
46,
11,
22,
56,
26,
31,
68,
12,
15,
39,
14,
40,
41,
17,
18,
19,
42,
43,
20,
21,
44,
47,
48,
49,
50,
51,
52,
53,
54,
55,
23,
24,
57,
58,
59,
26,
27,
60,
28,
61,
27,
28,
29,
62,
63,
64,
65,
30,
66,
67,
69,
70,
71,
32,
33,
34,
35,
72,
36,
73,
37,
38,
37,
74,
75
},
order {
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 9,
top 12,
bottom 15,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 8,
top 20,
bottom 21,
below 44,
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,
71,
72,
73,
74,
75
},
conformers {
{
x {
{ 90622, 10, -4 },
{ 80622, 10, -4 },
{ 70622, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 5135, 10, -3 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 28291, 10, -4 },
{ 3676, 10, -3 },
{ 3903, 10, -3 },
{ 2903, 10, -3 },
{ 2056, 10, -3 },
{ 18291, 10, -4 },
{ 40611, 10, -4 },
{ 51541, 10, -4 },
{ 49272, 10, -4 },
{ 57741, 10, -4 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 68671, 10, -4 },
{ 91742, 10, -4 },
{ 97942, 10, -4 },
{ 104142, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 }
},
y {
{ 6, 10, 0 },
{ 7, 10, 0 },
{ 6, 10, 0 },
{ -1, 10, 0 },
{ 0, 10, 0 },
{ 35, 10, -1 },
{ -25, 10, -1 },
{ -3, 10, 0 },
{ 0, 10, 0 },
{ 2, 10, 0 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -3, 10, 0 },
{ -25, 10, -1 },
{ -15, 10, -1 },
{ -4, 10, 0 },
{ -35, 10, -1 },
{ -3866, 10, -3 },
{ -2134, 10, -3 },
{ -45, 10, -1 },
{ -45, 10, -1 },
{ 5, 10, -1 },
{ -4, 10, 0 },
{ -55, 10, -1 },
{ -55, 10, -1 },
{ 15, 10, -1 },
{ -45, 10, -1 },
{ -6, 10, 0 },
{ -6, 10, 0 },
{ -7, 10, 0 },
{ 3, 10, 0 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 6, 10, 0 },
{ -69, 10, -2 },
{ -16077, 10, -4 },
{ -9174, 10, -4 },
{ -23923, 10, -4 },
{ -30826, 10, -4 },
{ -369, 10, -2 },
{ -281, 10, -2 },
{ -269, 10, -2 },
{ -29631, 10, -4 },
{ -381, 10, -2 },
{ -40369, 10, -4 },
{ -4176, 10, -3 },
{ -4403, 10, -3 },
{ -3556, 10, -3 },
{ -1824, 10, -3 },
{ -1597, 10, -3 },
{ -2444, 10, -3 },
{ 31, 10, -2 },
{ -39631, 10, -4 },
{ -481, 10, -2 },
{ -50369, 10, -4 },
{ -338, 10, -2 },
{ -581, 10, -2 },
{ 20826, 10, -4 },
{ 13923, 10, -4 },
{ -419, 10, -2 },
{ -662, 10, -2 },
{ -61077, 10, -4 },
{ -54174, 10, -4 },
{ 169, 10, -2 },
{ -7, 10, 0 },
{ -762, 10, -2 },
{ -7, 10, 0 },
{ 481, 10, -2 },
{ 238, 10, -2 },
{ 319, 10, -2 },
{ 481, 10, -2 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
16,
20,
20,
23,
24,
25,
25,
32,
32,
33,
34,
35,
36
},
aid2 {
12,
21,
23,
24,
27,
28,
27,
28,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 { 776, 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 7
},
{
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 4
},
{
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 12
},
{
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 '00000371F07BB1800000000000000000000000000000000000003060
00000000000000014000001F00100000000CA8C19814320082C000008802215210008200002400
000888818804C808603280D5319421086096008889871C88C08E40000200000000008000040000
000000000000000000'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-[2-[[1-(tert-butylcarbamoyl)-3-[1-(4-ethylphenyl)ethylam
ino]propyl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide"
},
{
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-[2-[[1-(tert-butylamino)-4-[1-(4-ethylphenyl)ethylamino]
-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide"
},
{
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-[2-[[1-(tert-butylamino)-4-[1-(4-ethylphen
yl)ethylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide"
},
{
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-[2-[[1-(tert-butylamino)-4-[1-(4-ethylphenyl)ethylamino]
-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide"
},
{
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-[2-[[1-(tert-butylamino)-4-[1-(4-ethylphenyl)ethylamino]
-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-3-(trifluoromethyl)b
enzamide"
},
{
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-[2-[[1-(tert-butylcarbamoyl)-3-[1-(4-ethylphenyl)ethylam
ino]propyl]amino]-2-keto-ethyl]-3-(trifluoromethyl)benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H37F3N4O3/c1-6-19-10-12-20(13-11-19)18(2)32-15
-14-23(26(38)35-27(3,4)5)34-24(36)17-33-25(37)21-8-7-9-22(16-21)28(29,30)31/h7
-13,16,18,23,32H,6,14-15,17H2,1-5H3,(H,33,37)(H,34,36)(H,35,38)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JAIXTTBCSNKXIR-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 { 44, 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 "534.28177554"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H37F3N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "534.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC=C(C=C1)C(C)NCCC(C(=O)NC(C)(C)C)NC(=O)CNC(=O)C2=CC(
=CC=C2)C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC=C(C=C1)C(C)NCCC(C(=O)NC(C)(C)C)NC(=O)CNC(=O)C2=CC(
=CC=C2)C(F)(F)F"
},
{
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 { 993, 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 "534.28177554"
}
},
count {
heavy-atom 38,
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
}
}
}