PC-Compounds ::= {
{
id {
id cid 16746141
},
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
},
element {
f,
f,
f,
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,
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,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
25,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
36,
36,
37,
37,
38,
38,
39,
40,
40,
40,
41
},
aid2 {
24,
24,
24,
25,
35,
11,
12,
15,
13,
14,
16,
23,
25,
60,
27,
35,
63,
33,
39,
67,
13,
42,
43,
14,
44,
45,
46,
47,
48,
49,
17,
50,
51,
18,
52,
53,
19,
20,
54,
55,
56,
21,
24,
22,
57,
23,
58,
23,
59,
26,
28,
32,
28,
30,
61,
31,
33,
36,
34,
40,
35,
37,
34,
62,
38,
64,
39,
65,
41,
66,
41,
68,
69,
70,
71,
72,
73
},
order {
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
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,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 61962, 10, -4 },
{ 81962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 64103, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 123923, 10, -4 },
{ 80622, 10, -4 },
{ 132583, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 64103, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 69939, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 121369, 10, -4 },
{ 117383, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 119938, 10, -4 },
{ 127908, 10, -4 },
{ 135683, 10, -4 },
{ 137953, 10, -4 },
{ 129483, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 71962, 10, -4 },
{ 49272, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 31951, 10, -4 },
{ 23291, 10, -4 },
{ 66029, 10, -4 },
{ 31951, 10, -4 },
{ 66029, 10, -4 },
{ 45981, 10, -4 },
{ 76139, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 31951, 10, -4 }
},
y {
{ 5947, 10, -3 },
{ 4947, 10, -3 },
{ 4947, 10, -3 },
{ 447, 10, -3 },
{ -2053, 10, -3 },
{ 3447, 10, -3 },
{ 2447, 10, -3 },
{ 1947, 10, -3 },
{ -2053, 10, -3 },
{ -53577, 10, -4 },
{ 3947, 10, -3 },
{ 2447, 10, -3 },
{ 3447, 10, -3 },
{ 1947, 10, -3 },
{ 3947, 10, -3 },
{ 1947, 10, -3 },
{ 3447, 10, -3 },
{ 2447, 10, -3 },
{ 3947, 10, -3 },
{ 2447, 10, -3 },
{ 3447, 10, -3 },
{ 1947, 10, -3 },
{ 2447, 10, -3 },
{ 4947, 10, -3 },
{ 947, 10, -3 },
{ 447, 10, -3 },
{ -1053, 10, -3 },
{ -553, 10, -3 },
{ -4053, 10, -3 },
{ -553, 10, -3 },
{ -3553, 10, -3 },
{ 947, 10, -3 },
{ -5053, 10, -3 },
{ 447, 10, -3 },
{ -2553, 10, -3 },
{ -37482, 10, -4 },
{ -4053, 10, -3 },
{ -5553, 10, -3 },
{ -4553, 10, -3 },
{ -1053, 10, -3 },
{ -5053, 10, -3 },
{ 4422, 10, -3 },
{ 4422, 10, -3 },
{ 25547, 10, -4 },
{ 18644, 10, -4 },
{ 33394, 10, -4 },
{ 40296, 10, -4 },
{ 14721, 10, -4 },
{ 14721, 10, -4 },
{ 4422, 10, -3 },
{ 4422, 10, -3 },
{ 14721, 10, -4 },
{ 14721, 10, -4 },
{ 19101, 10, -4 },
{ 2757, 10, -3 },
{ 2984, 10, -3 },
{ 2137, 10, -3 },
{ 3757, 10, -3 },
{ 1327, 10, -3 },
{ 2257, 10, -3 },
{ -863, 10, -3 },
{ 1567, 10, -3 },
{ -2363, 10, -3 },
{ 757, 10, -3 },
{ -31589, 10, -4 },
{ -3743, 10, -3 },
{ -5947, 10, -3 },
{ -6173, 10, -3 },
{ -4553, 10, -3 },
{ -516, 10, -3 },
{ -1363, 10, -3 },
{ -15899, 10, -4 },
{ -5363, 10, -3 }
},
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 {
10,
10,
17,
17,
19,
20,
21,
22,
26,
26,
27,
27,
29,
29,
29,
30,
31,
32,
33,
36,
37,
38
},
aid2 {
33,
39,
19,
20,
21,
22,
23,
23,
28,
32,
28,
30,
31,
33,
36,
34,
37,
34,
38,
39,
41,
41
}
}
}
}
}
},
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 { 896, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
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 '00000371F07BB1800000000000000000000000000001600000003C60
C100000000005801F400001F00100000000C08C19E143EC0F3C99000A803357754008280203502
2008D9A13864D80860F2C09591942108609400C8C9871C89808EC8000040001200009000008000
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-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethy
l)phenyl]carbamoyl]-2-methyl-phenyl]-1H-indole-4-carboxamide"
},
{
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-[5-[[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethy
l)anilino]-oxomethyl]-2-methylphenyl]-1H-indole-4-carboxamide"
},
{
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-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluo
romethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide"
},
{
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-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethy
l)phenyl]carbamoyl]-2-methylphenyl]-1H-indole-4-carboxamide"
},
{
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-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethy
l)phenyl]carbamoyl]-2-methyl-phenyl]-1H-indole-4-carboxamide"
},
{
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-[5-[[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)ph
enyl]carbamoyl]-2-methyl-phenyl]-1H-indole-4-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C31H32F3N5O2/c1-3-38-13-15-39(16-14-38)19-22-9-10
-23(18-26(22)31(32,33)34)36-29(40)21-8-7-20(2)28(17-21)37-30(41)25-5-4-6-27-24
(25)11-12-35-27/h4-12,17-18,35H,3,13-16,19H2,1-2H3,(H,36,40)(H,37,41)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PURXNLRDNBGWES-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 { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "563.25080977"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H32F3N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "563.6"
},
{
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)C4=
C5C=CNC5=CC=C4)C(F)(F)F"
},
{
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)C4=
C5C=CNC5=CC=C4)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 "2021.10.14"
},
value fval { 805, 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 "563.25080977"
}
},
count {
heavy-atom 41,
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
}
}
}