PC-Compounds ::= {
{
id {
id cid 467825
},
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
},
element {
s,
f,
f,
o,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
15,
22,
16,
23,
10,
38,
7,
12,
21,
15,
18,
25,
21,
25,
31,
11,
12,
13,
14,
15,
32,
33,
34,
16,
17,
35,
36,
37,
19,
20,
39,
22,
24,
23,
40,
23,
41,
42,
43,
26,
27,
44,
28,
45,
29,
46,
30,
47,
30,
48,
31
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 4,
top 11,
bottom 12,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 14,
bottom 15,
below 32,
parity clockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 55116, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2732, 10, -3 },
{ 55981, 10, -4 },
{ 47026, 10, -4 },
{ 57026, 10, -4 },
{ 71808, 10, -4 },
{ 77144, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 4732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 56808, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 65116, 10, -4 },
{ 61808, 10, -4 },
{ 3732, 10, -3 },
{ 60875, 10, -4 },
{ 66808, 10, -4 },
{ 7082, 10, -3 },
{ 54997, 10, -4 },
{ 74888, 10, -4 },
{ 59064, 10, -4 },
{ 6901, 10, -3 },
{ 73077, 10, -4 },
{ 3732, 10, -3 },
{ 5207, 10, -3 },
{ 45716, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 2422, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 66405, 10, -4 },
{ 67974, 10, -4 },
{ 69329, 10, -4 },
{ 74464, 10, -4 },
{ 48831, 10, -4 },
{ 81054, 10, -4 },
{ 5542, 10, -3 }
},
y {
{ -5418, 10, -4 },
{ -26351, 10, -4 },
{ -56351, 10, -4 },
{ -16351, 10, -4 },
{ -21351, 10, -4 },
{ 8594, 10, -4 },
{ -31296, 10, -4 },
{ -24715, 10, -4 },
{ 56351, 10, -4 },
{ -16351, 10, -4 },
{ -6351, 10, -4 },
{ -16351, 10, -4 },
{ -26351, 10, -4 },
{ -1351, 10, -4 },
{ -1351, 10, -4 },
{ -31351, 10, -4 },
{ -31351, 10, -4 },
{ 10674, 10, -4 },
{ -41351, 10, -4 },
{ -41351, 10, -4 },
{ -17283, 10, -4 },
{ 2013, 10, -4 },
{ -46351, 10, -4 },
{ 19809, 10, -4 },
{ -33375, 10, -4 },
{ 20854, 10, -4 },
{ 27899, 10, -4 },
{ 2999, 10, -3 },
{ 37035, 10, -4 },
{ 3808, 10, -3 },
{ 47215, 10, -4 },
{ -151, 10, -4 },
{ -12366, 10, -4 },
{ -2234, 10, -3 },
{ 4019, 10, -4 },
{ 1749, 10, -4 },
{ -672, 10, -3 },
{ -10981, 10, -4 },
{ -28251, 10, -4 },
{ -44451, 10, -4 },
{ -44451, 10, -4 },
{ -11219, 10, -4 },
{ 1365, 10, -4 },
{ -39039, 10, -4 },
{ 15838, 10, -4 },
{ 27251, 10, -4 },
{ 30638, 10, -4 },
{ 4205, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
6,
6,
7,
8,
8,
10,
11,
13,
13,
16,
17,
18,
19,
20,
24,
24,
26,
27,
28,
29
},
aid2 {
15,
22,
7,
21,
15,
18,
25,
21,
25,
4,
14,
16,
17,
19,
20,
22,
23,
23,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 657, 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 8
},
{
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 1
},
{
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 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 "2021.10.14"
},
value binary '00000371E07BA180400000000000000000000000000162C000003060
0000000000000001F400001F04080800000D4CC5DE0CB79196081208B60724636400B2F0AB718A
B81DC834382C988AAEA2A099118470086EC003B8980F90C0E00EC0000000000000008000000000
000000000000000000'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 "4-[2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-
(1,2,4-triazol-1-yl)propyl]thiazol-4-yl]benzonitrile"
},
{
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 "4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-tr
iazol-1-yl)butan-2-yl]-4-thiazolyl]benzonitrile"
},
{
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 "4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydro
xy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile"
},
{
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 "4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-tr
iazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile"
},
{
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 "4-[2-[(2R,3R)-3-[2,4-bis(fluoranyl)phenyl]-3-oxidanyl-4-(1
,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzenecarbonitrile"
},
{
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 "4-[2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-
(1,2,4-triazol-1-yl)propyl]thiazol-4-yl]benzonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-
25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H
,11H2,1H3/t14-,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OPAHEYNNJWPQPX-RCDICMHDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "437.11218768"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H17F2N5OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "437.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=C(C=C4
)F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(
C=C(C=C4)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 "2021.10.14"
},
value fval { 116, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "437.11218768"
}
},
count {
heavy-atom 31,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}