PC-Compounds ::= {
{
id {
id cid 9549698
},
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 {
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
7,
7,
7,
8,
8,
9,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
21,
22,
22,
23,
23,
24
},
aid2 {
10,
21,
24,
20,
38,
20,
6,
8,
10,
9,
9,
10,
13,
11,
12,
14,
15,
25,
16,
26,
18,
27,
28,
29,
30,
17,
20,
17,
31,
32,
19,
33,
21,
34,
22,
23,
35,
24,
36,
37
},
order {
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 7,
ltop 9,
lbottom 10,
right 13,
rtop 27,
rbottom 18,
parity opposite,
type planar
},
planar {
left 18,
ltop 13,
lbottom 33,
right 19,
rtop 34,
rbottom 21,
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 {
{ 63582, 10, -4 },
{ 89318, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 37891, 10, -4 },
{ 50981, 10, -4 },
{ 45981, 10, -4 },
{ 40981, 10, -4 },
{ 54071, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 56859, 10, -4 },
{ 35103, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 66804, 10, -4 },
{ 72682, 10, -4 },
{ 2866, 10, -3 },
{ 82627, 10, -4 },
{ 87627, 10, -4 },
{ 97408, 10, -4 },
{ 98454, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 54337, 10, -4 },
{ 40119, 10, -4 },
{ 31459, 10, -4 },
{ 30087, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 69326, 10, -4 },
{ 7016, 10, -3 },
{ 85105, 10, -4 },
{ 102016, 10, -4 },
{ 103823, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 5883, 10, -4 },
{ 40005, 10, -4 },
{ -36905, 10, -4 },
{ -21905, 10, -4 },
{ 3095, 10, -4 },
{ 8973, 10, -4 },
{ 18484, 10, -4 },
{ -6905, 10, -4 },
{ 18484, 10, -4 },
{ 8973, 10, -4 },
{ -11905, 10, -4 },
{ -11905, 10, -4 },
{ 26574, 10, -4 },
{ 26574, 10, -4 },
{ -21905, 10, -4 },
{ -21905, 10, -4 },
{ -26905, 10, -4 },
{ 25528, 10, -4 },
{ 33619, 10, -4 },
{ -26905, 10, -4 },
{ 32573, 10, -4 },
{ 23913, 10, -4 },
{ 25992, 10, -4 },
{ 35938, 10, -4 },
{ -8805, 10, -4 },
{ -8805, 10, -4 },
{ 32238, 10, -4 },
{ 30218, 10, -4 },
{ 3159, 10, -3 },
{ 2293, 10, -3 },
{ -25005, 10, -4 },
{ -33105, 10, -4 },
{ 19864, 10, -4 },
{ 39283, 10, -4 },
{ 18249, 10, -4 },
{ 21844, 10, -4 },
{ 39038, 10, -4 },
{ -40005, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
8,
8,
11,
12,
15,
16,
21,
22,
23
},
aid2 {
21,
24,
11,
12,
15,
16,
17,
17,
22,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 608, 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 5
},
{
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 '00000371C07B38000000000000000000000000000001220000003000
0000000000000001C000001E00080800000C0CA1980232CC82000640A803ADF2D800920C002522
001A8801366CD80C2632C4B59B867928E4CC11C8F987BCC8208E00000040000000000000008000
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-[(4Z)-4-[(E)-3-(2-furyl)prop-2-enylidene]-3-methyl-5-oxo
-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-[(4Z)-4-[(E)-3-(2-furanyl)prop-2-enylidene]-3-methyl-5-o
xo-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-[(4Z)-4-[(E)-3-(furan-2-yl)prop-2-enyliden
e]-3-methyl-5-oxopyrazol-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-[(4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-3-methyl-5-
oxopyrazol-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-[(4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-3-methyl-5-
oxidanylidene-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-[(4Z)-4-[(E)-3-(2-furyl)prop-2-enylidene]-5-keto-3-methy
l-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/C18H14N2O4/c1-12-16(9-3-7-15-8-4-10-24-15)17(21)2
0(19-12)14-6-2-5-13(11-14)18(22)23/h2-11H,1H3,(H,22,23)/b7-3+,16-9-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZGIGSXLLYRZRLX-NCEJDAPFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "322.09535693"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H14N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "322.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NN(C(=O)C1=CC=CC2=CC=CO2)C3=CC=CC(=C3)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 "CC\1=NN(C(=O)/C1=C\C=C\C2=CC=CO2)C3=CC=CC(=C3)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 "322.09535693"
}
},
count {
heavy-atom 24,
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
}
}
}