PC-Compounds ::= {
{
id {
id cid 53299926
},
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
},
element {
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,
c,
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,
12,
13,
13,
15,
15,
17,
18,
18,
19,
19,
20,
20,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34
},
aid2 {
21,
21,
21,
35,
16,
17,
12,
14,
36,
16,
22,
39,
14,
43,
44,
11,
12,
13,
14,
16,
17,
15,
18,
19,
21,
20,
23,
37,
24,
38,
26,
27,
25,
40,
41,
24,
42,
45,
28,
29,
30,
46,
31,
47,
33,
48,
34,
49,
32,
50,
32,
51,
52,
35,
53,
35,
54
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 125895, 10, -4 },
{ 67207, 10, -4 },
{ 3312, 10, -3 },
{ 57024, 10, -4 },
{ 80078, 10, -4 },
{ 7482, 10, -3 },
{ 5366, 10, -3 },
{ 63606, 10, -4 },
{ 49593, 10, -4 },
{ 4866, 10, -3 },
{ 65685, 10, -4 },
{ 4, 10, 0 },
{ 70297, 10, -4 },
{ 39811, 10, -4 },
{ 5732, 10, -3 },
{ 4, 10, 0 },
{ 36721, 10, -4 },
{ 3, 10, 0 },
{ 8677, 10, -3 },
{ 5732, 10, -3 },
{ 4866, 10, -3 },
{ 96551, 10, -4 },
{ 2694, 10, -3 },
{ 43412, 10, -4 },
{ 103242, 10, -4 },
{ 99641, 10, -4 },
{ 2385, 10, -3 },
{ 40322, 10, -4 },
{ 30541, 10, -4 },
{ 113024, 10, -4 },
{ 109423, 10, -4 },
{ 116114, 10, -4 },
{ 56376, 10, -4 },
{ 6269, 10, -3 },
{ 34631, 10, -4 },
{ 81994, 10, -4 },
{ 81512, 10, -4 },
{ 89092, 10, -4 },
{ 6269, 10, -3 },
{ 75468, 10, -4 },
{ 79836, 10, -4 },
{ 4866, 10, -3 },
{ 22791, 10, -4 },
{ 49477, 10, -4 },
{ 101326, 10, -4 },
{ 95493, 10, -4 },
{ 17785, 10, -4 },
{ 44471, 10, -4 },
{ 28625, 10, -4 },
{ 117172, 10, -4 },
{ 111339, 10, -4 }
},
y {
{ -19203, 10, -4 },
{ -29203, 10, -4 },
{ -9203, 10, -4 },
{ -8965, 10, -4 },
{ -2144, 10, -3 },
{ -176, 10, -3 },
{ 10284, 10, -4 },
{ -985, 10, -3 },
{ 9351, 10, -4 },
{ -5543, 10, -4 },
{ -4498, 10, -4 },
{ 3592, 10, -4 },
{ -14203, 10, -4 },
{ 5284, 10, -4 },
{ -19203, 10, -4 },
{ -11929, 10, -4 },
{ 5672, 10, -4 },
{ -19203, 10, -4 },
{ -29203, 10, -4 },
{ 15182, 10, -4 },
{ -19203, 10, -4 },
{ -17282, 10, -4 },
{ -29203, 10, -4 },
{ -34203, 10, -4 },
{ -15202, 10, -4 },
{ 17261, 10, -4 },
{ 22614, 10, -4 },
{ -22634, 10, -4 },
{ -5692, 10, -4 },
{ 26772, 10, -4 },
{ 32124, 10, -4 },
{ 34203, 10, -4 },
{ -20555, 10, -4 },
{ -3613, 10, -4 },
{ -11044, 10, -4 },
{ 1645, 10, -3 },
{ -16103, 10, -4 },
{ -32303, 10, -4 },
{ -3954, 10, -4 },
{ -20567, 10, -4 },
{ -2303, 10, -3 },
{ -32303, 10, -4 },
{ 15517, 10, -4 },
{ 5707, 10, -4 },
{ -40403, 10, -4 },
{ 12654, 10, -4 },
{ 21324, 10, -4 },
{ -2853, 10, -3 },
{ -1084, 10, -4 },
{ 28061, 10, -4 },
{ 36732, 10, -4 },
{ 401, 10, -2 },
{ -25162, 10, -4 },
{ 2284, 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,
aromatic
},
aid1 {
7,
7,
10,
10,
11,
13,
13,
15,
18,
19,
20,
20,
23,
25,
25,
26,
27,
28,
29,
30,
31,
33,
34
},
aid2 {
12,
14,
11,
12,
14,
15,
18,
19,
23,
24,
26,
27,
24,
28,
29,
30,
31,
33,
34,
32,
32,
35,
35
}
}
}
}
}
},
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 { 735, 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 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 '00000371E07B31C00000000000000000000000000001600000003060
C000000000000001D400001F00100000000C0CC19E1C31B092C99000A803A7727400828029A700
200899A1A844D888207AC0D5B1842188608602C8C9E71C8BC0AE80000000001000000000000000
200000000000000000'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-amino-5-benzoyl-N-[(4-fluorophenyl)methyl]-4-[2-(trifluo
romethyl)phenyl]-1H-pyrrole-3-carboxamide"
},
{
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-amino-5-benzoyl-N-[(4-fluorophenyl)methyl]-4-[2-(trifluo
romethyl)phenyl]-1H-pyrrole-3-carboxamide"
},
{
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-amino-5-benzoyl-N-[(4-fluorophenyl)methyl]-4-[2-(
trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide"
},
{
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-amino-5-benzoyl-N-[(4-fluorophenyl)methyl]-4-[2-(trifluo
romethyl)phenyl]-1H-pyrrole-3-carboxamide"
},
{
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-azanyl-N-[(4-fluorophenyl)methyl]-5-(phenylcarbonyl)-4-[
2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide"
},
{
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-amino-5-benzoyl-N-(4-fluorobenzyl)-4-[2-(trifluoromethyl
)phenyl]-1H-pyrrole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H19F4N3O2/c27-17-12-10-15(11-13-17)14-32-25(35
)21-20(18-8-4-5-9-19(18)26(28,29)30)22(33-24(21)31)23(34)16-6-2-1-3-7-16/h1-13
,33H,14,31H2,(H,32,35)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HWLNAWOTBZTWDC-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 { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "481.14133951"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H19F4N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "481.4"
},
{
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=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)NCC3=CC=C(C=C3)F)C4=
CC=CC=C4C(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 "C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)NCC3=CC=C(C=C3)F)C4=
CC=CC=C4C(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 { 88, 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 "481.14133951"
}
},
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
}
}
}