PC-Compounds ::= {
{
id {
id cid 1824314
},
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
},
element {
f,
f,
f,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
10,
10,
10,
11,
12,
12,
14,
14,
15,
15,
16,
16,
18,
18,
19,
19,
20,
21,
21,
22,
22,
24,
25,
25,
26,
26,
27
},
aid2 {
17,
17,
17,
13,
24,
27,
23,
38,
23,
9,
12,
13,
11,
11,
13,
16,
17,
14,
15,
18,
28,
19,
30,
21,
29,
20,
23,
20,
31,
32,
22,
33,
24,
34,
25,
26,
35,
27,
36,
37
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 10,
ltop 11,
lbottom 13,
right 16,
rtop 21,
rbottom 29,
parity same,
type planar
},
planar {
left 21,
ltop 16,
lbottom 33,
right 22,
rtop 34,
rbottom 24,
parity opposite,
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
},
conformers {
{
x {
{ 35913, 10, -4 },
{ 2271, 10, -3 },
{ 27778, 10, -4 },
{ 63582, 10, -4 },
{ 4482, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 37891, 10, -4 },
{ 50981, 10, -4 },
{ 40981, 10, -4 },
{ 45981, 10, -4 },
{ 54071, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 56859, 10, -4 },
{ 31845, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 52791, 10, -4 },
{ 58669, 10, -4 },
{ 2866, 10, -3 },
{ 54602, 10, -4 },
{ 59602, 10, -4 },
{ 5291, 10, -3 },
{ 43775, 10, -4 },
{ 31951, 10, -4 },
{ 63025, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 47775, 10, -4 },
{ 64835, 10, -4 },
{ 65768, 10, -4 },
{ 542, 10, -2 },
{ 38406, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 17176, 10, -4 },
{ 12108, 10, -4 },
{ -1095, 10, -4 },
{ -8628, 10, -4 },
{ 40503, 10, -4 },
{ -51416, 10, -4 },
{ -36416, 10, -4 },
{ -11416, 10, -4 },
{ -5538, 10, -4 },
{ 3973, 10, -4 },
{ 3973, 10, -4 },
{ -21416, 10, -4 },
{ -5538, 10, -4 },
{ -26416, 10, -4 },
{ -26416, 10, -4 },
{ 12063, 10, -4 },
{ 804, 10, -3 },
{ -36416, 10, -4 },
{ -36416, 10, -4 },
{ -41416, 10, -4 },
{ 21198, 10, -4 },
{ 29288, 10, -4 },
{ -41416, 10, -4 },
{ 38424, 10, -4 },
{ 47084, 10, -4 },
{ 54516, 10, -4 },
{ 50448, 10, -4 },
{ -23316, 10, -4 },
{ 11415, 10, -4 },
{ -23316, 10, -4 },
{ -39516, 10, -4 },
{ -47616, 10, -4 },
{ 24843, 10, -4 },
{ 28641, 10, -4 },
{ 47732, 10, -4 },
{ 6058, 10, -3 },
{ 53548, 10, -4 },
{ -54516, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
12,
12,
14,
15,
18,
19,
24,
25,
26
},
aid2 {
24,
27,
14,
15,
18,
19,
20,
20,
25,
26,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 699, 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 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 '00000371C07B39800000000000000000000000000001220000003000
0000000000000001C000001F00080800000C0CA1981230CC82000640A803ADF2D800920C002522
001A8801266CD80C2632C4B59B867928E4CC11C8F987BCC8208E00000040000000000000008000
000000000000000000'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 "3-[(4E)-4-[(E)-3-(2-furyl)prop-2-enylidene]-5-oxo-3-(trifl
uoromethyl)pyrazol-1-yl]benzoic acid"
},
{
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 "3-[(4E)-4-[(E)-3-(2-furanyl)prop-2-enylidene]-5-oxo-3-(tri
fluoromethyl)-1-pyrazolyl]benzoic acid"
},
{
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 "3-[(4E)-4-[(E)-3-(furan-2-yl)prop-2-enyliden
e]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid"
},
{
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 "3-[(4E)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-5-oxo-3-(tr
ifluoromethyl)pyrazol-1-yl]benzoic acid"
},
{
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 "3-[(4E)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-5-oxidanyli
dene-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid"
},
{
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 "3-[(4E)-4-[(E)-3-(2-furyl)prop-2-enylidene]-5-keto-3-(trif
luoromethyl)-2-pyrazolin-1-yl]benzoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H11F3N2O4/c19-18(20,21)15-14(8-2-6-13-7-3-9-27
-13)16(24)23(22-15)12-5-1-4-11(10-12)17(25)26/h1-10H,(H,25,26)/b6-2+,14-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KGQOXNCSLLHZTQ-BOAPOFAJSA-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 "376.06709132"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H11F3N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.3"
},
{
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(=CC(=C1)N2C(=O)C(=CC=CC3=CC=CO3)C(=N2)C(F)(F)F)C(=O)O"
},
{
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(=CC(=C1)N2C(=O)/C(=C/C=C/C3=CC=CO3)/C(=N2)C(F)(F)F)C
(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 831, 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 "376.06709132"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}