PC-Compounds ::= {
{
id {
id cid 53385207
},
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
},
element {
f,
f,
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,
c,
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,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
17,
18,
18,
18,
19,
19,
21,
21,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
36,
36,
37,
38,
38,
39,
40
},
aid2 {
33,
35,
40,
40,
40,
20,
41,
62,
41,
16,
17,
45,
19,
20,
49,
22,
32,
54,
37,
39,
14,
15,
17,
16,
21,
20,
42,
43,
23,
44,
22,
24,
25,
24,
26,
28,
46,
27,
29,
47,
48,
30,
31,
27,
50,
51,
29,
52,
53,
33,
55,
34,
56,
36,
37,
35,
35,
57,
38,
58,
59,
39,
60,
61,
41
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 9661, 10, -3 },
{ 83254, 10, -4 },
{ 53718, 10, -4 },
{ 40058, 10, -4 },
{ 43718, 10, -4 },
{ 51722, 10, -4 },
{ 66039, 10, -4 },
{ 57379, 10, -4 },
{ 32152, 10, -4 },
{ 4815, 10, -3 },
{ 87291, 10, -4 },
{ 110433, 10, -4 },
{ 32152, 10, -4 },
{ 2269, 10, -3 },
{ 35259, 10, -4 },
{ 2269, 10, -3 },
{ 37988, 10, -4 },
{ 70827, 10, -4 },
{ 57935, 10, -4 },
{ 45044, 10, -4 },
{ 1403, 10, -3 },
{ 77506, 10, -4 },
{ 1403, 10, -3 },
{ 61042, 10, -4 },
{ 73934, 10, -4 },
{ 64614, 10, -4 },
{ 74399, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 83719, 10, -4 },
{ 67255, 10, -4 },
{ 93969, 10, -4 },
{ 86825, 10, -4 },
{ 70362, 10, -4 },
{ 80147, 10, -4 },
{ 90862, 10, -4 },
{ 103754, 10, -4 },
{ 97541, 10, -4 },
{ 107326, 10, -4 },
{ 48718, 10, -4 },
{ 57379, 10, -4 },
{ 35053, 10, -4 },
{ 2912, 10, -3 },
{ 44188, 10, -4 },
{ 34078, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 56901, 10, -4 },
{ 4401, 10, -3 },
{ 62688, 10, -4 },
{ 7854, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 89217, 10, -4 },
{ 87859, 10, -4 },
{ 61189, 10, -4 },
{ 66221, 10, -4 },
{ 84796, 10, -4 },
{ 10568, 10, -3 },
{ 95615, 10, -4 },
{ 111467, 10, -4 },
{ 71408, 10, -4 }
},
y {
{ 125734, 10, -4 },
{ 14062, 10, -3 },
{ 0, 10, 0 },
{ 366, 10, -3 },
{ 1732, 10, -3 },
{ 72021, 10, -4 },
{ 866, 10, -3 },
{ 2366, 10, -3 },
{ 51802, 10, -4 },
{ 88969, 10, -4 },
{ 97218, 10, -4 },
{ 84394, 10, -4 },
{ 67897, 10, -4 },
{ 6485, 10, -3 },
{ 77402, 10, -4 },
{ 5485, 10, -3 },
{ 5985, 10, -3 },
{ 102599, 10, -4 },
{ 91032, 10, -4 },
{ 79464, 10, -4 },
{ 6985, 10, -3 },
{ 95156, 10, -4 },
{ 4985, 10, -3 },
{ 100537, 10, -4 },
{ 112104, 10, -4 },
{ 83589, 10, -4 },
{ 85651, 10, -4 },
{ 6485, 10, -3 },
{ 5485, 10, -3 },
{ 114166, 10, -4 },
{ 119547, 10, -4 },
{ 89775, 10, -4 },
{ 123672, 10, -4 },
{ 129052, 10, -4 },
{ 131115, 10, -4 },
{ 8027, 10, -3 },
{ 91837, 10, -4 },
{ 72827, 10, -4 },
{ 74889, 10, -4 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 83599, 10, -4 },
{ 78276, 10, -4 },
{ 5985, 10, -3 },
{ 45909, 10, -4 },
{ 7605, 10, -3 },
{ 4365, 10, -3 },
{ 105151, 10, -4 },
{ 93584, 10, -4 },
{ 77695, 10, -4 },
{ 81036, 10, -4 },
{ 6795, 10, -3 },
{ 5175, 10, -3 },
{ 103111, 10, -4 },
{ 109552, 10, -4 },
{ 118269, 10, -4 },
{ 133667, 10, -4 },
{ 78991, 10, -4 },
{ 97731, 10, -4 },
{ 66934, 10, -4 },
{ 70274, 10, -4 },
{ 1176, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
12,
12,
13,
13,
14,
14,
16,
18,
18,
19,
19,
21,
22,
23,
25,
25,
26,
28,
30,
31,
32,
32,
33,
34,
36,
38
},
aid2 {
16,
17,
37,
39,
14,
17,
16,
21,
23,
22,
24,
24,
26,
28,
27,
29,
30,
31,
27,
29,
33,
34,
36,
37,
35,
35,
38,
39
}
}
}
}
}
},
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 { 764, 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 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 6
},
{
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 '00000371E07BB1C00000000000000000000000000001600000003C60
C100000000005801FC00001F00100800000C08C19E1C3CC8F2C99200A80335F75C008280203112
2008D9A13874980860F2C09591942008609400C8C8071C89C09E80008040000200000001008000
040000000000000000'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-[3-(3,4-difluorophenyl)-4-(3-pyridylamino)phenyl]-2-(1H-
indol-3-yl)acetamide;2,2,2-trifluoroacetic acid"
},
{
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-[3-(3,4-difluorophenyl)-4-(3-pyridinylamino)phenyl]-2-(1
H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid"
},
{
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-[3-(3,4-difluorophenyl)-4-(pyridin-3-ylamino)phen
yl]-2-(1H-indol-3-yl)acetamide;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 "2021.05.07"
},
value sval "N-[3-(3,4-difluorophenyl)-4-(pyridin-3-ylamino)phenyl]-2-(
1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid"
},
{
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-[3-[3,4-bis(fluoranyl)phenyl]-4-(pyridin-3-ylamino)pheny
l]-2-(1H-indol-3-yl)ethanamide;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 "2021.05.07"
},
value sval "N-[3-(3,4-difluorophenyl)-4-(3-pyridylamino)phenyl]-2-(1H-
indol-3-yl)acetamide;2,2,2-trifluoroacetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H20F2N4O.C2HF3O2/c28-23-9-7-17(12-24(23)29)22-
14-19(8-10-26(22)32-20-4-3-11-30-16-20)33-27(34)13-18-15-31-25-6-2-1-5-21(18)2
5;3-2(4,5)1(6)7/h1-12,14-16,31-32H,13H2,(H,33,34);(H,6,7)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BRQNDCNZFCRQIQ-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "568.15338135"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H21F5N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "568.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CC(=O)NC3=CC(=C(C=C3)NC4=CN=CC=C4)C5=
CC(=C(C=C5)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 "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CC(=O)NC3=CC(=C(C=C3)NC4=CN=CC=C4)C5=
CC(=C(C=C5)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 "2021.05.07"
},
value fval { 107, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "568.15338135"
}
},
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 2,
tautomers -1
}
}
}