PC-Compounds ::= {
{
id {
id cid 44601668
},
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
},
element {
s,
f,
f,
f,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
7,
7,
7,
8,
8,
9,
9,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
25,
26,
27,
27,
28,
28,
29
},
aid2 {
5,
6,
9,
12,
30,
30,
30,
10,
11,
31,
10,
14,
10,
13,
14,
16,
18,
19,
15,
32,
17,
20,
21,
23,
33,
24,
34,
27,
35,
28,
36,
25,
37,
26,
38,
25,
26,
30,
24,
39,
40,
41,
42,
29,
43,
29,
44,
45
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 1,
lbottom 10,
right 13,
rtop 15,
rbottom 32,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 67619, 10, -4 },
{ 117619, 10, -4 },
{ 107619, 10, -4 },
{ 107619, 10, -4 },
{ 76279, 10, -4 },
{ 58958, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 72619, 10, -4 },
{ 67619, 10, -4 },
{ 3732, 10, -3 },
{ 77619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 97619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 72619, 10, -4 },
{ 87619, 10, -4 },
{ 82619, 10, -4 },
{ 107619, 10, -4 },
{ 48709, 10, -4 },
{ 64519, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 61419, 10, -4 },
{ 85719, 10, -4 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 95719, 10, -4 },
{ 95719, 10, -4 },
{ 69519, 10, -4 },
{ 93819, 10, -4 },
{ 85719, 10, -4 }
},
y {
{ -67, 10, -3 },
{ 16651, 10, -4 },
{ 26651, 10, -4 },
{ 6651, 10, -4 },
{ 433, 10, -3 },
{ -567, 10, -3 },
{ 16038, 10, -4 },
{ -57, 10, -4 },
{ 799, 10, -3 },
{ 799, 10, -3 },
{ 1299, 10, -3 },
{ -933, 10, -3 },
{ 16651, 10, -4 },
{ 299, 10, -3 },
{ 16651, 10, -4 },
{ 1799, 10, -3 },
{ -201, 10, -3 },
{ -1799, 10, -3 },
{ -933, 10, -3 },
{ 25311, 10, -4 },
{ 799, 10, -3 },
{ 16651, 10, -4 },
{ 1299, 10, -3 },
{ 299, 10, -3 },
{ 25311, 10, -4 },
{ 799, 10, -3 },
{ -26651, 10, -4 },
{ -1799, 10, -3 },
{ -26651, 10, -4 },
{ 16651, 10, -4 },
{ 21931, 10, -4 },
{ 2202, 10, -3 },
{ 2419, 10, -3 },
{ -821, 10, -3 },
{ -1799, 10, -3 },
{ -3961, 10, -4 },
{ 3068, 10, -3 },
{ 2621, 10, -4 },
{ 1609, 10, -3 },
{ -11, 10, -3 },
{ 3068, 10, -3 },
{ 2621, 10, -4 },
{ -3202, 10, -3 },
{ -1799, 10, -3 },
{ -3202, 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 {
7,
7,
8,
8,
11,
11,
12,
12,
14,
15,
15,
16,
17,
18,
19,
20,
21,
22,
22,
23,
27,
28
},
aid2 {
10,
11,
10,
14,
14,
16,
18,
19,
17,
20,
21,
23,
24,
27,
28,
25,
26,
25,
26,
24,
29,
29
}
}
}
}
}
},
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 { 718, 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 6
},
{
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 1
},
{
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 4
},
{
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 '00000371C07B31804000000000000000000000000001600000003060
C000000000005801F400001D04100000000C08815F1031D1B6C9900AA00326626470C2802DA11A
B00999383074988868A2E09991942008689002E8C8271080000E40000000000000208000000000
000040000000000000'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-[(Z)-1-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]vi
nyl]-1H-benzimidazole"
},
{
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-[(Z)-1-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]et
henyl]-1H-benzimidazole"
},
{
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-[(Z)-1-(benzenesulfonyl)-2-[4-(trifluoromethyl)ph
enyl]ethenyl]-1H-benzimidazole"
},
{
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-[(Z)-1-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]et
henyl]-1H-benzimidazole"
},
{
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-[(Z)-1-(phenylsulfonyl)-2-[4-(trifluoromethyl)phenyl]eth
enyl]-1H-benzimidazole"
},
{
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-[(Z)-1-besyl-2-[4-(trifluoromethyl)phenyl]vinyl]-1H-benz
imidazole"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H15F3N2O2S/c23-22(24,25)16-12-10-15(11-13-16)1
4-20(30(28,29)17-6-2-1-3-7-17)21-26-18-8-4-5-9-19(18)27-21/h1-14H,(H,26,27)/b2
0-14-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GFNKOHYICHFZDD-ZHZULCJRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 53, 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 "428.08063339"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H15F3N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.4"
},
{
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)S(=O)(=O)C(=CC2=CC=C(C=C2)C(F)(F)F)C3=NC4=CC=
CC=C4N3"
},
{
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)S(=O)(=O)/C(=C\C2=CC=C(C=C2)C(F)(F)F)/C3=NC4=
CC=CC=C4N3"
},
{
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 { 712, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.08063339"
}
},
count {
heavy-atom 30,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}