PC-Compounds ::= {
{
id {
id cid 44312236
},
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,
cl,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
23,
25,
25,
26,
26,
27
},
aid2 {
22,
23,
12,
21,
27,
18,
24,
38,
9,
12,
29,
9,
10,
11,
14,
12,
15,
13,
28,
16,
18,
16,
30,
17,
31,
32,
19,
20,
21,
23,
33,
22,
34,
25,
24,
24,
26,
35,
27,
36,
37
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 10,
ltop 8,
lbottom 12,
right 15,
rtop 31,
rbottom 17,
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 {
{ 115964, 10, -4 },
{ 10882, 10, -3 },
{ 95766, 10, -4 },
{ 34782, 10, -4 },
{ 44487, 10, -4 },
{ 122177, 10, -4 },
{ 7993, 10, -3 },
{ 70468, 10, -4 },
{ 70468, 10, -4 },
{ 7993, 10, -3 },
{ 61808, 10, -4 },
{ 85766, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 83037, 10, -4 },
{ 53147, 10, -4 },
{ 92822, 10, -4 },
{ 44487, 10, -4 },
{ 95928, 10, -4 },
{ 995, 10, -2 },
{ 35827, 10, -4 },
{ 109285, 10, -4 },
{ 105713, 10, -4 },
{ 112392, 10, -4 },
{ 26691, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 61808, 10, -4 },
{ 81856, 10, -4 },
{ 61808, 10, -4 },
{ 78896, 10, -4 },
{ 47778, 10, -4 },
{ 91788, 10, -4 },
{ 97574, 10, -4 },
{ 25402, 10, -4 },
{ 13834, 10, -4 },
{ 22478, 10, -4 },
{ 124103, 10, -4 }
},
y {
{ -6583, 10, -4 },
{ 27314, 10, -4 },
{ -13373, 10, -4 },
{ -18319, 10, -4 },
{ 6627, 10, -4 },
{ 12428, 10, -4 },
{ -21421, 10, -4 },
{ -8373, 10, -4 },
{ -18373, 10, -4 },
{ -5326, 10, -4 },
{ -3373, 10, -4 },
{ -13373, 10, -4 },
{ -8373, 10, -4 },
{ -23373, 10, -4 },
{ 4179, 10, -4 },
{ -18373, 10, -4 },
{ 6241, 10, -4 },
{ -3373, 10, -4 },
{ 15747, 10, -4 },
{ -1202, 10, -4 },
{ -8373, 10, -4 },
{ 861, 10, -4 },
{ 17809, 10, -4 },
{ 10366, 10, -4 },
{ -4306, 10, -4 },
{ -11738, 10, -4 },
{ -20398, 10, -4 },
{ 2827, 10, -4 },
{ -27314, 10, -4 },
{ -29573, 10, -4 },
{ 8794, 10, -4 },
{ -21473, 10, -4 },
{ 20361, 10, -4 },
{ -7095, 10, -4 },
{ 1758, 10, -4 },
{ -11089, 10, -4 },
{ -26062, 10, -4 },
{ 18321, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
8,
8,
9,
11,
13,
14,
17,
17,
19,
20,
21,
22,
23,
25,
26
},
aid2 {
21,
27,
9,
11,
14,
13,
16,
16,
19,
20,
23,
22,
25,
24,
24,
26,
27
}
}
}
}
}
},
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 { 628, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 3
},
{
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 '00000371C07A38000600000000000000000000000001624000003060
0000000000005801D000001E02100800000C0EA1982230C682C006408802AD52D0028208002527
40088801466FC80C2632C7B79F867928E4D411C8F9879CCFF0BE28000220008208005000044001
041000000000000000'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 "(3Z)-3-[(3,5-dichloro-4-hydroxy-phenyl)methylene]-5-(furan
-2-carbonyl)indolin-2-one"
},
{
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 "(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-[2-fu
ranyl(oxo)methyl]-1H-indol-2-one"
},
{
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 "(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-
5-(furan-2-carbonyl)-1H-indol-2-one"
},
{
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 "(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(fura
n-2-carbonyl)-1H-indol-2-one"
},
{
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 "(3Z)-3-[[3,5-bis(chloranyl)-4-oxidanyl-phenyl]methylidene]
-5-(furan-2-ylcarbonyl)-1H-indol-2-one"
},
{
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 "(3Z)-3-(3,5-dichloro-4-hydroxy-benzylidene)-5-(2-furoyl)ox
indole"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H11Cl2NO4/c21-14-7-10(8-15(22)19(14)25)6-13-12
-9-11(3-4-16(12)23-20(13)26)18(24)17-2-1-5-27-17/h1-9,25H,(H,23,26)/b13-6-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XKTUKRBLWOHYIL-MLPAPPSSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 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 "399.0065132"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H11Cl2NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "400.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=COC(=C1)C(=O)C2=CC3=C(C=C2)NC(=O)C3=CC4=CC(=C(C(=C4)Cl)
O)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=COC(=C1)C(=O)C2=CC\3=C(C=C2)NC(=O)/C3=C\C4=CC(=C(C(=C4)
Cl)O)Cl"
},
{
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 { 795, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "399.0065132"
}
},
count {
heavy-atom 27,
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
}
}
}