PC-Compounds ::= {
{
id {
id cid 45503879
},
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
},
element {
s,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
10,
10,
11,
11,
11,
13,
13,
14,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
24,
25,
25,
26
},
aid2 {
22,
26,
15,
12,
17,
7,
12,
27,
8,
17,
30,
8,
9,
10,
13,
28,
14,
29,
12,
15,
16,
14,
31,
32,
18,
19,
33,
20,
21,
34,
21,
35,
23,
36,
37,
23,
24,
38,
25,
39,
26,
40,
41
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 20,
ltop 17,
lbottom 36,
right 23,
rtop 22,
rbottom 38,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 97372, 10, -4 },
{ 88712, 10, -4 },
{ 45411, 10, -4 },
{ 71391, 10, -4 },
{ 54071, 10, -4 },
{ 71391, 10, -4 },
{ 62731, 10, -4 },
{ 80052, 10, -4 },
{ 62731, 10, -4 },
{ 80052, 10, -4 },
{ 80052, 10, -4 },
{ 80052, 10, -4 },
{ 71391, 10, -4 },
{ 88712, 10, -4 },
{ 71391, 10, -4 },
{ 45411, 10, -4 },
{ 88712, 10, -4 },
{ 71391, 10, -4 },
{ 3675, 10, -3 },
{ 80052, 10, -4 },
{ 2809, 10, -3 },
{ 2809, 10, -3 },
{ 3618, 10, -3 },
{ 3309, 10, -3 },
{ 2309, 10, -3 },
{ 66022, 10, -4 },
{ 85421, 10, -4 },
{ 57362, 10, -4 },
{ 54071, 10, -4 },
{ 85421, 10, -4 },
{ 71391, 10, -4 },
{ 66022, 10, -4 },
{ 94081, 10, -4 },
{ 66022, 10, -4 },
{ 3675, 10, -3 },
{ 80052, 10, -4 },
{ 22721, 10, -4 },
{ 42077, 10, -4 },
{ 36734, 10, -4 },
{ 19446, 10, -4 }
},
y {
{ -28184, 10, -4 },
{ 17694, 10, -4 },
{ 2694, 10, -4 },
{ -22306, 10, -4 },
{ 2694, 10, -4 },
{ -7306, 10, -4 },
{ -7306, 10, -4 },
{ -12306, 10, -4 },
{ -12306, 10, -4 },
{ -22306, 10, -4 },
{ 17694, 10, -4 },
{ 7694, 10, -4 },
{ -22306, 10, -4 },
{ -27306, 10, -4 },
{ 22694, 10, -4 },
{ 22694, 10, -4 },
{ -12306, 10, -4 },
{ 32694, 10, -4 },
{ 32694, 10, -4 },
{ -7306, 10, -4 },
{ 37694, 10, -4 },
{ -22306, 10, -4 },
{ -12306, 10, -4 },
{ -28184, 10, -4 },
{ -37694, 10, -4 },
{ -37694, 10, -4 },
{ 5794, 10, -4 },
{ -9206, 10, -4 },
{ -25406, 10, -4 },
{ -1106, 10, -4 },
{ -25406, 10, -4 },
{ -33506, 10, -4 },
{ 19594, 10, -4 },
{ 35794, 10, -4 },
{ 35794, 10, -4 },
{ -1106, 10, -4 },
{ 43894, 10, -4 },
{ -9206, 10, -4 },
{ -26268, 10, -4 },
{ -4271, 10, -3 },
{ -4271, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
8,
9,
10,
11,
11,
13,
15,
16,
18,
19,
22,
24,
25
},
aid2 {
22,
26,
8,
9,
10,
13,
14,
15,
16,
14,
18,
19,
21,
21,
24,
25,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.05.05"
},
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 { 528, 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 4
},
{
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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371C07B31004000000000000000000000000001200000003060
0000000000000001D000001F04100000000C0885D808B0C182C000088C0225525000830080250A
104888190074C8086032E09591942108609400E8C9871888008E00000000000000200000000000
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-fluoro-N-[2-[[(Z)-3-(2-thienyl)prop-2-enoyl]amino]phenyl
]benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-fluoro-N-[2-[[(Z)-1-oxo-3-thiophen-2-ylprop-2-enyl]amino
]phenyl]benzamide"
},
{
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-fluoro-N-[2-[[(Z)-3-thiophen-2-ylprop-2-en
oyl]amino]phenyl]benzamide"
},
{
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-fluoro-N-[2-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]phen
yl]benzamide"
},
{
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-fluoranyl-N-[2-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]p
henyl]benzamide"
},
{
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-fluoro-N-[2-[[(Z)-3-(2-thienyl)acryloyl]amino]phenyl]ben
zamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H15FN2O2S/c21-16-8-2-1-7-15(16)20(25)23-18-10-
4-3-9-17(18)22-19(24)12-11-14-6-5-13-26-14/h1-13H,(H,22,24)(H,23,25)/b12-11-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MNTIGOZDXUNECW-QXMHVHEDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "366.08382706"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H15FN2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.4"
},
{
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)NC2=CC=CC=C2NC(=O)C=CC3=CC=CS3)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)NC2=CC=CC=C2NC(=O)/C=C\C3=CC=CS3)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 { 864, 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 "366.08382706"
}
},
count {
heavy-atom 26,
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
}
}
}