PC-Compounds ::= {
{
id {
id cid 60032678
},
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
},
element {
f,
f,
f,
f,
f,
f,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
27,
28,
28,
28,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
38,
39
},
aid2 {
40,
40,
40,
41,
41,
41,
26,
29,
13,
15,
42,
14,
15,
18,
26,
48,
23,
29,
51,
14,
17,
19,
16,
21,
22,
18,
43,
20,
20,
44,
45,
24,
46,
25,
47,
24,
25,
49,
50,
27,
30,
32,
29,
33,
35,
31,
52,
36,
40,
37,
53,
34,
54,
38,
41,
39,
55,
37,
56,
57,
39,
58,
59
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 2366, 10, -3 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 193241, 10, -4 },
{ 196901, 10, -4 },
{ 17958, 10, -3 },
{ 63301, 10, -4 },
{ 153241, 10, -4 },
{ 107404, 10, -4 },
{ 107404, 10, -4 },
{ 71962, 10, -4 },
{ 153241, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 113241, 10, -4 },
{ 123241, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 128241, 10, -4 },
{ 128241, 10, -4 },
{ 143241, 10, -4 },
{ 138241, 10, -4 },
{ 138241, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 168241, 10, -4 },
{ 158241, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 173241, 10, -4 },
{ 183241, 10, -4 },
{ 173241, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 188241, 10, -4 },
{ 183241, 10, -4 },
{ 2866, 10, -3 },
{ 188241, 10, -4 },
{ 109331, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 125141, 10, -4 },
{ 125141, 10, -4 },
{ 71962, 10, -4 },
{ 141341, 10, -4 },
{ 141341, 10, -4 },
{ 156341, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 170141, 10, -4 },
{ 170141, 10, -4 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 194441, 10, -4 },
{ 186341, 10, -4 }
},
y {
{ 9821, 10, -4 },
{ -384, 10, -3 },
{ -75, 10, -2 },
{ 13481, 10, -4 },
{ -179, 10, -4 },
{ 9821, 10, -4 },
{ -884, 10, -3 },
{ -2116, 10, -3 },
{ 4208, 10, -4 },
{ -11887, 10, -4 },
{ 616, 10, -3 },
{ -384, 10, -3 },
{ 116, 10, -3 },
{ -884, 10, -3 },
{ -384, 10, -3 },
{ -384, 10, -3 },
{ 616, 10, -3 },
{ 116, 10, -3 },
{ -1384, 10, -3 },
{ -884, 10, -3 },
{ -125, 10, -2 },
{ 4821, 10, -4 },
{ -384, 10, -3 },
{ -125, 10, -2 },
{ 4821, 10, -4 },
{ 116, 10, -3 },
{ 616, 10, -3 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 116, 10, -3 },
{ 616, 10, -3 },
{ 1616, 10, -3 },
{ -384, 10, -3 },
{ -384, 10, -3 },
{ -2116, 10, -3 },
{ 1616, 10, -3 },
{ 2116, 10, -3 },
{ -125, 10, -2 },
{ -2116, 10, -3 },
{ 116, 10, -3 },
{ 4821, 10, -4 },
{ 10101, 10, -4 },
{ 1236, 10, -3 },
{ -2004, 10, -3 },
{ -1194, 10, -3 },
{ -17869, 10, -4 },
{ 1019, 10, -3 },
{ 1236, 10, -3 },
{ -17869, 10, -4 },
{ 1019, 10, -3 },
{ 153, 10, -3 },
{ -504, 10, -3 },
{ 1926, 10, -3 },
{ 153, 10, -3 },
{ -2653, 10, -3 },
{ 1926, 10, -3 },
{ 2736, 10, -3 },
{ -125, 10, -2 },
{ -2653, 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,
10,
10,
13,
13,
14,
16,
16,
17,
18,
19,
21,
22,
23,
23,
27,
27,
28,
28,
30,
31,
32,
33,
34,
35,
36,
38
},
aid2 {
13,
15,
14,
15,
14,
17,
19,
21,
22,
18,
20,
20,
24,
25,
24,
25,
30,
32,
33,
35,
31,
36,
37,
34,
38,
39,
37,
39
}
}
}
}
}
},
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 { 922, 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 9
},
{
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 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 "2021.10.14"
},
value binary '00000371E07BB1C00000000000000000000000000001600000003060
C180000000005801F400001F00100000000C08819F1031D0B6C99000A8032772740082802DA512
A00999213074D88868B2C0DDD1942508689402C8C9A71888408E08008200040000201001040008
000040000000000000'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 "3-(trifluoromethyl)-N-[4-[6-[[3-(trifluoromethyl)benzoyl]a
mino]-1H-benzimidazol-2-yl]phenyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[4-[6-[[oxo-[3-(trifluoromethyl)phenyl]methyl]amino]-1H-
benzimidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide"
},
{
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 "3-(trifluoromethyl)-N-[4-[6-[[3-(trifluoromethyl)be
nzoyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide"
},
{
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 "3-(trifluoromethyl)-N-[4-[6-[[3-(trifluoromethyl)benzoyl]a
mino]-1H-benzimidazol-2-yl]phenyl]benzamide"
},
{
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 "3-(trifluoromethyl)-N-[4-[6-[[3-(trifluoromethyl)phenyl]ca
rbonylamino]-1H-benzimidazol-2-yl]phenyl]benzamide"
},
{
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 "3-(trifluoromethyl)-N-[4-[6-[[3-(trifluoromethyl)benzoyl]a
mino]-1H-benzimidazol-2-yl]phenyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H18F6N4O2/c30-28(31,32)19-5-1-3-17(13-19)26(40
)36-21-9-7-16(8-10-21)25-38-23-12-11-22(15-24(23)39-25)37-27(41)18-4-2-6-20(14
-18)29(33,34)35/h1-15H,(H,36,40)(H,37,41)(H,38,39)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AWXNIDQDYAWTBQ-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 { 66, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "568.13339480"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H18F6N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "568.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC(=C1)C(F)(F)F)C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(
C=C4)NC(=O)C5=CC(=CC=C5)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 "C1=CC(=CC(=C1)C(F)(F)F)C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(
C=C4)NC(=O)C5=CC(=CC=C5)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 { 869, 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 "568.13339480"
}
},
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
}
}
}