PC-Compounds ::= {
{
id {
id cid 1227531
},
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 {
cl,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
13,
15,
15,
16,
16,
17,
17,
19,
19,
20,
20,
22,
22,
23,
23,
25,
26,
26,
27,
27,
28
},
aid2 {
21,
18,
18,
18,
14,
25,
28,
24,
38,
24,
10,
12,
14,
13,
13,
14,
17,
15,
16,
18,
19,
29,
20,
30,
22,
31,
21,
24,
21,
32,
23,
33,
25,
34,
26,
27,
35,
28,
36,
37
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 11,
ltop 13,
lbottom 14,
right 17,
rtop 31,
rbottom 22,
parity opposite,
type planar
},
planar {
left 22,
ltop 17,
lbottom 33,
right 23,
rtop 34,
rbottom 25,
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 {
{ 5135, 10, -3 },
{ 34594, 10, -4 },
{ 32382, 10, -4 },
{ 48562, 10, -4 },
{ 68951, 10, -4 },
{ 94688, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4326, 10, -3 },
{ 5635, 10, -3 },
{ 5135, 10, -3 },
{ 4635, 10, -3 },
{ 5944, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 62228, 10, -4 },
{ 40472, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 72173, 10, -4 },
{ 78051, 10, -4 },
{ 3403, 10, -3 },
{ 87996, 10, -4 },
{ 92996, 10, -4 },
{ 102778, 10, -4 },
{ 103823, 10, -4 },
{ 3732, 10, -3 },
{ 6538, 10, -3 },
{ 59706, 10, -4 },
{ 6538, 10, -3 },
{ 74695, 10, -4 },
{ 75529, 10, -4 },
{ 90474, 10, -4 },
{ 107385, 10, -4 },
{ 109192, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -38455, 10, -4 },
{ 33114, 10, -4 },
{ 19146, 10, -4 },
{ 30902, 10, -4 },
{ 4333, 10, -4 },
{ 38455, 10, -4 },
{ -23455, 10, -4 },
{ -38455, 10, -4 },
{ 1545, 10, -4 },
{ 7423, 10, -4 },
{ 16934, 10, -4 },
{ -8455, 10, -4 },
{ 16934, 10, -4 },
{ 7423, 10, -4 },
{ -13455, 10, -4 },
{ -13455, 10, -4 },
{ 25024, 10, -4 },
{ 25024, 10, -4 },
{ -23455, 10, -4 },
{ -23455, 10, -4 },
{ -28455, 10, -4 },
{ 23978, 10, -4 },
{ 32069, 10, -4 },
{ -28455, 10, -4 },
{ 31023, 10, -4 },
{ 22363, 10, -4 },
{ 24442, 10, -4 },
{ 34388, 10, -4 },
{ -10355, 10, -4 },
{ -10355, 10, -4 },
{ 30688, 10, -4 },
{ -26555, 10, -4 },
{ 18314, 10, -4 },
{ 37733, 10, -4 },
{ 16699, 10, -4 },
{ 20294, 10, -4 },
{ 37488, 10, -4 },
{ -26555, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
12,
12,
15,
16,
19,
20,
25,
26,
27
},
aid2 {
25,
28,
15,
16,
19,
20,
21,
21,
26,
27,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 735, 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 '00000371C07B39800400000000000000000000000001220000003000
0000000000000001C000001F02080800000C0EA1983230CC82000640A803ADF2D800920C002527
001A8801266ED80C2632C5B79B867928E4CC11C8FD87BCC8208E00004040000100000000808000
020000000000000000'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-chloro-5-[(4Z)-4-[(E)-3-(2-furyl)prop-2-enylidene]-5-oxo
-3-(trifluoromethyl)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 "2-chloro-5-[(4Z)-4-[(E)-3-(2-furanyl)prop-2-enylidene]-5-o
xo-3-(trifluoromethyl)-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 "2-chloro-5-[(4Z)-4-[(E)-3-(furan-2-yl)prop-2
-enylidene]-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 "2-chloro-5-[(4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-5-
oxo-3-(trifluoromethyl)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 "2-chloranyl-5-[(4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]
-5-oxidanylidene-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 "2-chloro-5-[(4Z)-4-[(E)-3-(2-furyl)prop-2-enylidene]-5-ket
o-3-(trifluoromethyl)-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/C18H10ClF3N2O4/c19-14-7-6-10(9-13(14)17(26)27)24-
16(25)12(15(23-24)18(20,21)22)5-1-3-11-4-2-8-28-11/h1-9H,(H,26,27)/b3-1+,12-5-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SOXPXFNHPPANGT-AVFBQEPNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "410.0281190"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H10ClF3N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "410.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=COC(=C1)C=CC=C2C(=NN(C2=O)C3=CC(=C(C=C3)Cl)C(=O)O)C(F)(
F)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=COC(=C1)/C=C/C=C\2/C(=NN(C2=O)C3=CC(=C(C=C3)Cl)C(=O)O)C
(F)(F)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 { 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 "410.0281190"
}
},
count {
heavy-atom 28,
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
}
}
}