PC-Compounds ::= {
{
id {
id cid 24816489
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
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69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
element {
f,
f,
f,
f,
f,
f,
o,
o,
o,
o,
o,
n,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
37,
38,
38,
39,
40,
41,
42,
43,
43,
44,
44,
44,
46,
46,
47,
47,
48,
49
},
aid2 {
30,
30,
30,
49,
49,
49,
31,
42,
45,
50,
83,
50,
17,
18,
21,
19,
20,
22,
29,
31,
69,
34,
45,
73,
40,
41,
75,
19,
51,
52,
20,
53,
54,
55,
56,
57,
58,
23,
59,
60,
24,
61,
62,
25,
26,
63,
64,
65,
27,
30,
28,
66,
29,
67,
29,
68,
32,
33,
35,
34,
70,
36,
39,
71,
39,
44,
38,
40,
43,
41,
42,
72,
46,
74,
45,
47,
76,
77,
78,
79,
48,
80,
48,
81,
82,
50
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
conformers {
{
x {
{ 111564, 10, -4 },
{ 119287, 10, -4 },
{ 10744, 10, -3 },
{ 142939, 10, -4 },
{ 139278, 10, -4 },
{ 152939, 10, -4 },
{ 67255, 10, -4 },
{ 2858, 10, -3 },
{ 51722, 10, -4 },
{ 165259, 10, -4 },
{ 156599, 10, -4 },
{ 89467, 10, -4 },
{ 7611, 10, -3 },
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{ 4815, 10, -3 },
{ 32152, 10, -4 },
{ 79682, 10, -4 },
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{ 96145, 10, -4 },
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{ 93039, 10, -4 },
{ 72538, 10, -4 },
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{ 83254, 10, -4 },
{ 9661, 10, -3 },
{ 80147, 10, -4 },
{ 86825, 10, -4 },
{ 109502, 10, -4 },
{ 73934, 10, -4 },
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{ 61042, 10, -4 },
{ 57935, 10, -4 },
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{ 64614, 10, -4 },
{ 2269, 10, -3 },
{ 32152, 10, -4 },
{ 74399, 10, -4 },
{ 2269, 10, -3 },
{ 37988, 10, -4 },
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{ 1403, 10, -3 },
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{ 674, 10, -2 },
{ 1403, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 170628, 10, -4 }
},
y {
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{ 212, 10, -2 },
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{ 42001, 10, -4 },
{ 112, 10, -2 },
{ 162, 10, -2 },
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{ 262, 10, -2 },
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{ 212, 10, -2 },
{ 112, 10, -2 },
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{ 124282, 10, -4 },
{ 116482, 10, -4 },
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{ 138681, 10, -4 },
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{ 113417, 10, -4 },
{ 14123, 10, -3 },
{ 133431, 10, -4 },
{ 145889, 10, -4 },
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{ 149741, 10, -4 },
{ 101585, 10, -4 },
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{ 61502, 10, -4 },
{ 52785, 10, -4 },
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{ 49935, 10, -4 },
{ 162, 10, -2 },
{ 2259, 10, -4 },
{ 324, 10, -2 },
{ 3236, 10, -3 },
{ 24541, 10, -4 },
{ 28508, 10, -4 },
{ 0, 10, 0 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 76784, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
23,
23,
25,
26,
27,
28,
32,
32,
33,
34,
35,
36,
37,
37,
37,
38,
40,
43,
46,
47
},
aid2 {
40,
41,
25,
26,
27,
28,
29,
29,
33,
35,
34,
36,
39,
39,
38,
40,
43,
41,
46,
47,
48,
48
}
}
}
}
}
},
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 { 107, 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 "2021.10.14"
},
value ival 13
},
{
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 4
},
{
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 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 "2021.10.14"
},
value binary '00000371F07FB9C00000000000000000000000000001600000003C60
C100000000005801F400001F00100800000C0CC19E143EC8F3C99200A803B5F75C008280203502
2008D9A1B864D80860FAC095B1942188609400C8C9C71C89C09EC8000040001200009000008000
240000000000000000'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 "N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)ph
enyl]-3-[[2-(1H-indol-3-yl)-2-oxo-acetyl]amino]-4-methyl-benzamide;2,2,2-trifl
uoroacetic acid"
},
{
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 "N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)ph
enyl]-3-[[2-(1H-indol-3-yl)-1,2-dioxoethyl]amino]-4-methylbenzamide;2,2,2-trif
luoroacetic acid"
},
{
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 "N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluorome
thyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide
;2,2,2-trifluoroacetic acid"
},
{
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 "N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)ph
enyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide;2,2,2-trifluo
roacetic acid"
},
{
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 "N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)ph
enyl]-3-[[2-(1H-indol-3-yl)-2-oxidanylidene-ethanoyl]amino]-4-methyl-benzamide
;2,2,2-tris(fluoranyl)ethanoic acid"
},
{
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 "N-[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl
]-3-[[2-(1H-indol-3-yl)-2-keto-acetyl]amino]-4-methyl-benzamide;2,2,2-trifluor
oacetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C32H32F3N5O3.C2HF3O2/c1-3-39-12-14-40(15-13-39)19
-22-10-11-23(17-26(22)32(33,34)35)37-30(42)21-9-8-20(2)28(16-21)38-31(43)29(41
)25-18-36-27-7-5-4-6-24(25)27;3-2(4,5)1(6)7/h4-11,16-18,36H,3,12-15,19H2,1-2H3
,(H,37,42)(H,38,43);(H,6,7)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HDIKFTMHYOCXFP-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "705.23858814"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H33F6N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "705.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)NC(=O)C(=
O)C4=CNC5=CC=CC=C54)C(F)(F)F.C(=O)(C(F)(F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)NC(=O)C(=
O)C4=CNC5=CC=CC=C54)C(F)(F)F.C(=O)(C(F)(F)F)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 135, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "705.23858814"
}
},
count {
heavy-atom 50,
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 2,
tautomers -1
}
}
}