PC-Compounds ::= {
{
id {
id cid 53384058
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18
},
aid2 {
5,
6,
12,
4,
5,
7,
6,
8,
19,
20,
9,
10,
21,
11,
22,
12,
23,
11,
24,
25,
13,
14,
15,
16,
26,
17,
27,
18,
28,
18,
29,
30
},
order {
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop 1,
lbottom 4,
right 9,
rtop 12,
rbottom 23,
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
},
conformers {
{
x {
{ 52619, 10, -4 },
{ 66353, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 49889, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 59674, 10, -4 },
{ 62781, 10, -4 },
{ 56103, 10, -4 },
{ 72566, 10, -4 },
{ 59209, 10, -4 },
{ 75673, 10, -4 },
{ 68994, 10, -4 },
{ 44272, 10, -4 },
{ 52156, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45749, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 50036, 10, -4 },
{ 76707, 10, -4 },
{ 55069, 10, -4 },
{ 81739, 10, -4 },
{ 7092, 10, -3 }
},
y {
{ -19065, 10, -4 },
{ -6893, 10, -4 },
{ -24065, 10, -4 },
{ -14065, 10, -4 },
{ -27112, 10, -4 },
{ -11018, 10, -4 },
{ -29065, 10, -4 },
{ -9065, 10, -4 },
{ -1513, 10, -4 },
{ -24065, 10, -4 },
{ -14065, 10, -4 },
{ 55, 10, -3 },
{ 10055, 10, -4 },
{ 17498, 10, -4 },
{ 12117, 10, -4 },
{ 27003, 10, -4 },
{ 21622, 10, -4 },
{ 29065, 10, -4 },
{ -32782, 10, -4 },
{ -30205, 10, -4 },
{ -35265, 10, -4 },
{ -2865, 10, -4 },
{ 3102, 10, -4 },
{ -27165, 10, -4 },
{ -10965, 10, -4 },
{ 16219, 10, -4 },
{ 7502, 10, -4 },
{ 31618, 10, -4 },
{ 22901, 10, -4 },
{ 34958, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
7,
8,
10,
13,
13,
14,
15,
16,
17
},
aid2 {
4,
7,
8,
10,
11,
11,
14,
15,
16,
17,
18,
18
}
}
}
}
}
},
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 { 339, 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 2
},
{
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 0
},
{
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 2
},
{
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 '00000371C07830000000000000000000000000000001200000003060
00000000000048014000001A00000000000C04A098023000800004008802A05200000208002420
000888010008C808263280351882310024C00108A98788C8A08E80000000001000000000000000
200000000000000000'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 "(2Z)-2-(3H-isobenzofuran-1-ylidene)-1-phenyl-ethanone"
},
{
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 "(2Z)-2-(3H-isobenzofuran-1-ylidene)-1-phenylethanone"
},
{
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 "(2Z)-2-(3H-2-benzofuran-1-ylidene)-1-phenyle
thanone"
},
{
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 "(2Z)-2-(3H-2-benzofuran-1-ylidene)-1-phenylethanone"
},
{
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 "(2Z)-2-(3H-2-benzofuran-1-ylidene)-1-phenyl-ethanone"
},
{
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 "(2Z)-1-phenyl-2-phthalan-1-ylidene-ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H12O2/c17-15(12-6-2-1-3-7-12)10-16-14-9-5-4-8-
13(14)11-18-16/h1-10H,11H2/b16-10-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WWPOXRDUIFCTJB-YBEGLDIGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "236.083729621"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H12O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "236.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2=CC=CC=C2C(=CC(=O)C3=CC=CC=C3)O1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2=CC=CC=C2/C(=C/C(=O)C3=CC=CC=C3)/O1"
},
{
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 { 263, 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 "236.083729621"
}
},
count {
heavy-atom 18,
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
}
}
}