PC-Compounds ::= {
{
id {
id cid 55765259
},
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
},
element {
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,
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,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
29,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
21,
28,
28,
28,
31,
19,
29,
13,
14,
38,
19,
20,
44,
26,
29,
49,
12,
13,
15,
14,
16,
18,
17,
19,
36,
37,
21,
39,
22,
43,
40,
41,
42,
23,
24,
22,
45,
25,
28,
27,
46,
26,
47,
27,
48,
30,
31,
32,
33,
34,
50,
35,
51,
35,
52,
53
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 70976, 10, -4 },
{ 85098, 10, -4 },
{ 70212, 10, -4 },
{ 130617, 10, -4 },
{ 75013, 10, -4 },
{ 114153, 10, -4 },
{ 55443, 10, -4 },
{ 71441, 10, -4 },
{ 110582, 10, -4 },
{ 55443, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 5855, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 71279, 10, -4 },
{ 68335, 10, -4 },
{ 81226, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 84333, 10, -4 },
{ 87905, 10, -4 },
{ 94118, 10, -4 },
{ 100796, 10, -4 },
{ 9769, 10, -3 },
{ 77654, 10, -4 },
{ 11726, 10, -3 },
{ 127045, 10, -4 },
{ 133723, 10, -4 },
{ 130152, 10, -4 },
{ 143508, 10, -4 },
{ 139937, 10, -4 },
{ 146615, 10, -4 },
{ 58344, 10, -4 },
{ 52411, 10, -4 },
{ 57369, 10, -4 },
{ 3732, 10, -3 },
{ 71279, 10, -4 },
{ 77479, 10, -4 },
{ 71279, 10, -4 },
{ 3732, 10, -3 },
{ 67301, 10, -4 },
{ 23291, 10, -4 },
{ 85979, 10, -4 },
{ 96044, 10, -4 },
{ 10183, 10, -3 },
{ 112508, 10, -4 },
{ 126011, 10, -4 },
{ 147649, 10, -4 },
{ 141863, 10, -4 },
{ 152682, 10, -4 }
},
y {
{ -10816, 10, -4 },
{ 34757, 10, -4 },
{ 33992, 10, -4 },
{ 20636, 10, -4 },
{ -5777, 10, -4 },
{ -8645, 10, -4 },
{ -396, 10, -4 },
{ -28864, 10, -4 },
{ 8304, 10, -4 },
{ 16552, 10, -4 },
{ -12769, 10, -4 },
{ -15816, 10, -4 },
{ -20816, 10, -4 },
{ -25816, 10, -4 },
{ -3264, 10, -4 },
{ -10816, 10, -4 },
{ -30816, 10, -4 },
{ -20816, 10, -4 },
{ -1202, 10, -4 },
{ 10366, 10, -4 },
{ -15816, 10, -4 },
{ -25816, 10, -4 },
{ 19871, 10, -4 },
{ 2923, 10, -4 },
{ 21933, 10, -4 },
{ 1449, 10, -3 },
{ 4985, 10, -4 },
{ 27314, 10, -4 },
{ 9109, 10, -4 },
{ 11171, 10, -4 },
{ 3728, 10, -4 },
{ 20677, 10, -4 },
{ 5791, 10, -4 },
{ 22739, 10, -4 },
{ 15296, 10, -4 },
{ 2933, 10, -4 },
{ -239, 10, -3 },
{ -34757, 10, -4 },
{ -4616, 10, -4 },
{ -27016, 10, -4 },
{ -20816, 10, -4 },
{ -14616, 10, -4 },
{ -37016, 10, -4 },
{ 12918, 10, -4 },
{ -28916, 10, -4 },
{ -2971, 10, -4 },
{ 27826, 10, -4 },
{ 37, 10, -3 },
{ 22446, 10, -4 },
{ 25291, 10, -4 },
{ 1176, 10, -4 },
{ 28632, 10, -4 },
{ 16574, 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 {
8,
8,
11,
11,
12,
12,
14,
16,
17,
20,
20,
21,
23,
24,
25,
26,
30,
30,
31,
32,
33,
34
},
aid2 {
13,
14,
12,
13,
14,
16,
17,
21,
22,
23,
24,
22,
25,
27,
26,
27,
31,
32,
33,
34,
35,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 766, 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 3
},
{
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 5
},
{
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 '00000371E07B31C00000000000000000000000000001600000003060
C000000000005801F400001F00100000000C08819E1832C0F2C99000A803257254008280202502
200899213064D80820F2C09591842108609400C8C9871C89C09E80008040000200000001008000
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 "2-fluoro-N-[4-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]
amino]-3-(trifluoromethyl)phenyl]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 "2-fluoro-N-[4-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-oxoe
thyl]amino]-3-(trifluoromethyl)phenyl]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 "2-fluoro-N-[4-[[2-(5-fluoro-2-methyl-1H-indo
l-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]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 "2-fluoro-N-[4-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]
amino]-3-(trifluoromethyl)phenyl]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 "2-fluoranyl-N-[4-[2-(5-fluoranyl-2-methyl-1H-indol-3-yl)et
hanoylamino]-3-(trifluoromethyl)phenyl]benzamide"
},
{
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 "2-fluoro-N-[4-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]
amino]-3-(trifluoromethyl)phenyl]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/C25H18F5N3O2/c1-13-17(18-10-14(26)6-8-21(18)31-13
)12-23(34)33-22-9-7-15(11-19(22)25(28,29)30)32-24(35)16-4-2-3-5-20(16)27/h2-11
,31H,12H2,1H3,(H,32,35)(H,33,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XKCKAIYXUYZXOK-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 { 51, 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 "487.13191764"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H18F5N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "487.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C2=C(N1)C=CC(=C2)F)CC(=O)NC3=C(C=C(C=C3)NC(=O)C4=CC=
CC=C4F)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 "CC1=C(C2=C(N1)C=CC(=C2)F)CC(=O)NC3=C(C=C(C=C3)NC(=O)C4=CC=
CC=C4F)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 { 74, 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 "487.13191764"
}
},
count {
heavy-atom 35,
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
}
}
}