PC-Compounds ::= {
{
id {
id cid 44601713
},
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
},
element {
s,
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,
h,
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,
6,
6,
6,
7,
7,
7,
8,
9,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
32,
34
},
aid2 {
31,
34,
34,
34,
14,
18,
21,
8,
10,
11,
10,
21,
36,
13,
33,
12,
16,
17,
13,
35,
19,
15,
20,
23,
24,
27,
37,
28,
38,
22,
25,
39,
40,
41,
22,
42,
26,
43,
29,
44,
30,
45,
26,
46,
33,
32,
47,
32,
48,
31,
49,
31,
50,
51,
52
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
triple,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 25,
ltop 18,
lbottom 46,
right 26,
rtop 21,
rbottom 33,
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,
46,
47,
48,
49,
50,
51,
52
},
conformers {
{
x {
{ 61634, 10, -4 },
{ 52974, 10, -4 },
{ 44314, 10, -4 },
{ 69724, 10, -4 },
{ 52622, 10, -4 },
{ 39487, 10, -4 },
{ 54432, 10, -4 },
{ 29705, 10, -4 },
{ 802, 10, -2 },
{ 44487, 10, -4 },
{ 43554, 10, -4 },
{ 37796, 10, -4 },
{ 2866, 10, -3 },
{ 61634, 10, -4 },
{ 61634, 10, -4 },
{ 37676, 10, -4 },
{ 535, 10, -2 },
{ 66634, 10, -4 },
{ 2, 10, 0 },
{ 53544, 10, -4 },
{ 585, 10, -2 },
{ 56634, 10, -4 },
{ 52974, 10, -4 },
{ 70295, 10, -4 },
{ 72512, 10, -4 },
{ 68445, 10, -4 },
{ 41744, 10, -4 },
{ 57567, 10, -4 },
{ 52974, 10, -4 },
{ 70295, 10, -4 },
{ 61634, 10, -4 },
{ 51689, 10, -4 },
{ 74323, 10, -4 },
{ 52974, 10, -4 },
{ 39085, 10, -4 },
{ 58076, 10, -4 },
{ 3151, 10, -3 },
{ 57144, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 47648, 10, -4 },
{ 5299, 10, -3 },
{ 47605, 10, -4 },
{ 75664, 10, -4 },
{ 78678, 10, -4 },
{ 381, 10, -2 },
{ 63733, 10, -4 },
{ 47605, 10, -4 },
{ 75664, 10, -4 },
{ 54211, 10, -4 },
{ 58343, 10, -4 }
},
y {
{ -52453, 10, -4 },
{ -67453, 10, -4 },
{ -52453, 10, -4 },
{ -6575, 10, -4 },
{ 13116, 10, -4 },
{ 40047, 10, -4 },
{ 30341, 10, -4 },
{ 37968, 10, -4 },
{ 36341, 10, -4 },
{ 31387, 10, -4 },
{ 49182, 10, -4 },
{ 23955, 10, -4 },
{ 28023, 10, -4 },
{ -12453, 10, -4 },
{ -22453, 10, -4 },
{ 57273, 10, -4 },
{ 50228, 10, -4 },
{ 2935, 10, -4 },
{ 23023, 10, -4 },
{ -6575, 10, -4 },
{ 21206, 10, -4 },
{ 2935, 10, -4 },
{ -27453, 10, -4 },
{ -27453, 10, -4 },
{ 11025, 10, -4 },
{ 20161, 10, -4 },
{ 66408, 10, -4 },
{ 59363, 10, -4 },
{ -37453, 10, -4 },
{ -37453, 10, -4 },
{ -42453, 10, -4 },
{ 67453, 10, -4 },
{ 28251, 10, -4 },
{ -57453, 10, -4 },
{ 17891, 10, -4 },
{ 35357, 10, -4 },
{ 56624, 10, -4 },
{ 45212, 10, -4 },
{ 28392, 10, -4 },
{ 19923, 10, -4 },
{ 17653, 10, -4 },
{ -8491, 10, -4 },
{ 7951, 10, -4 },
{ -24353, 10, -4 },
{ -24353, 10, -4 },
{ 10377, 10, -4 },
{ 71424, 10, -4 },
{ 60011, 10, -4 },
{ -40553, 10, -4 },
{ -40553, 10, -4 },
{ 73117, 10, -4 },
{ -60553, 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 {
4,
4,
6,
6,
8,
10,
11,
11,
12,
14,
15,
15,
16,
17,
18,
20,
23,
24,
27,
28,
29,
30
},
aid2 {
14,
18,
8,
10,
13,
12,
16,
17,
13,
20,
23,
24,
27,
28,
22,
22,
29,
30,
32,
32,
31,
31
}
}
}
}
}
},
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 { 774, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 7
},
{
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 '00000371E07BB1804000000000000000000000000001624000003060
0000000000000001F400001F04180000000C0C81DE10B3F592C80448BA07A7727400B20C23252A
101D9839366CD88CA672E4FDDB86BD28FCDD13C8E9A798C8F08E10000000000000002000000000
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 "(Z)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]-2-fury
l]-N-(5-methyl-2-phenyl-pyrazol-3-yl)prop-2-enamide"
},
{
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 "(Z)-2-cyano-3-[5-[4-(difluoromethylthio)phenyl]-2-furanyl]
-N-(5-methyl-2-phenyl-3-pyrazolyl)-2-propenamide"
},
{
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 "(Z)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]
furan-2-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide"
},
{
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 "(Z)-2-cyano-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2
-yl]-N-(5-methyl-2-phenylpyrazol-3-yl)prop-2-enamide"
},
{
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 "(Z)-3-[5-[4-[bis(fluoranyl)methylsulfanyl]phenyl]furan-2-y
l]-2-cyano-N-(5-methyl-2-phenyl-pyrazol-3-yl)prop-2-enamide"
},
{
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 "(Z)-2-cyano-3-[5-[4-(difluoromethylthio)phenyl]-2-furyl]-N
-(5-methyl-2-phenyl-pyrazol-3-yl)acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H18F2N4O2S/c1-16-13-23(31(30-16)19-5-3-2-4-6-1
9)29-24(32)18(15-28)14-20-9-12-22(33-20)17-7-10-21(11-8-17)34-25(26)27/h2-14,2
5H,1H3,(H,29,32)/b18-14-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BUGBPHJTKKXXNZ-JXAWBTAJSA-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 "476.11185333"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H18F2N4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "476.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NN(C(=C1)NC(=O)C(=CC2=CC=C(O2)C3=CC=C(C=C3)SC(F)F)C#N)
C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NN(C(=C1)NC(=O)/C(=C\C2=CC=C(O2)C3=CC=C(C=C3)SC(F)F)/C
#N)C4=CC=CC=C4"
},
{
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 { 109, 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 "476.11185333"
}
},
count {
heavy-atom 34,
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
}
}
}