PC-Compounds ::= {
{
id {
id cid 53299808
},
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,
o,
o,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
11,
11,
12,
12,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20
},
aid2 {
21,
6,
7,
10,
11,
11,
13,
13,
9,
12,
22,
8,
14,
23,
10,
24,
25,
10,
13,
15,
16,
17,
18,
26,
27,
28,
29,
30,
31,
32,
33,
34,
19,
35,
20,
36,
21,
37,
21,
38
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 2,
top 12,
bottom 9,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 8,
bottom 14,
below 23,
parity clockwise,
type tetrahedral
}
},
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 {
{ 38164, 10, -4 },
{ 28641, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 37702, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 63961, 10, -4 },
{ 37817, 10, -4 },
{ 55301, 10, -4 },
{ 2, 10, 0 },
{ 73962, 10, -4 },
{ 68962, 10, -4 },
{ 29215, 10, -4 },
{ 46535, 10, -4 },
{ 29331, 10, -4 },
{ 4665, 10, -3 },
{ 38048, 10, -4 },
{ 32362, 10, -4 },
{ 23266, 10, -4 },
{ 41748, 10, -4 },
{ 33765, 10, -4 },
{ 23121, 10, -4 },
{ 14643, 10, -4 },
{ 16879, 10, -4 },
{ 73962, 10, -4 },
{ 80162, 10, -4 },
{ 73962, 10, -4 },
{ 74331, 10, -4 },
{ 72062, 10, -4 },
{ 63592, 10, -4 },
{ 2381, 10, -3 },
{ 51868, 10, -4 },
{ 23998, 10, -4 },
{ 52055, 10, -4 }
},
y {
{ -32002, 10, -4 },
{ 13134, 10, -4 },
{ 28342, 10, -4 },
{ 13342, 10, -4 },
{ -1658, 10, -4 },
{ 7995, 10, -4 },
{ 2355, 10, -3 },
{ 28688, 10, -4 },
{ 13342, 10, -4 },
{ 23342, 10, -4 },
{ 23342, 10, -4 },
{ -2004, 10, -4 },
{ 8342, 10, -4 },
{ 28583, 10, -4 },
{ 23342, 10, -4 },
{ 32002, 10, -4 },
{ -7104, 10, -4 },
{ -6904, 10, -4 },
{ -17103, 10, -4 },
{ -16903, 10, -4 },
{ -22003, 10, -4 },
{ 4844, 10, -4 },
{ 2046, 10, -3 },
{ 33386, 10, -4 },
{ 33479, 10, -4 },
{ 33941, 10, -4 },
{ 31704, 10, -4 },
{ 23226, 10, -4 },
{ 17142, 10, -4 },
{ 23342, 10, -4 },
{ 29542, 10, -4 },
{ 28902, 10, -4 },
{ 37372, 10, -4 },
{ 35102, 10, -4 },
{ -4066, 10, -4 },
{ -3742, 10, -4 },
{ -20265, 10, -4 },
{ -19941, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
12,
12,
17,
18,
19,
20
},
aid2 {
12,
14,
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 463, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 1
},
{
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 '00000371E07838000400000000000000000000000000000000003040
80000000000000910000001A02000000000C16A09822320880000400880220D208000208002025
00088801000AC8182636813318A2300025E0010CA90788C8A08E04000000000000000800000000
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 "(5S,7R)-5-(4-chlorophenyl)-2,2,7-trimethyl-7,8-dihydro-5H-
pyrano[4,3-d][1,3]dioxin-4-one"
},
{
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 "(5S,7R)-5-(4-chlorophenyl)-2,2,7-trimethyl-7,8-dihydro-5H-
pyrano[4,3-d][1,3]dioxin-4-one"
},
{
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 "(5S,7R)-5-(4-chlorophenyl)-2,2,7-trimethyl-7
,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one"
},
{
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 "(5S,7R)-5-(4-chlorophenyl)-2,2,7-trimethyl-7,8-dihydro-5H-
pyrano[4,3-d][1,3]dioxin-4-one"
},
{
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 "(5S,7R)-5-(4-chlorophenyl)-2,2,7-trimethyl-7,8-dihydro-5H-
pyrano[4,3-d][1,3]dioxin-4-one"
},
{
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 "(5S,7R)-5-(4-chlorophenyl)-2,2,7-trimethyl-7,8-dihydro-5H-
pyrano[4,3-d][1,3]dioxin-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H17ClO4/c1-9-8-12-13(15(18)21-16(2,3)20-12)14(
19-9)10-4-6-11(17)7-5-10/h4-7,9,14H,8H2,1-3H3/t9-,14+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KAPUUVVQAGCKIM-OTYXRUKQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "308.0815367"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H17ClO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "308.75"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2=C(C(O1)C3=CC=C(C=C3)Cl)C(=O)OC(O2)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1CC2=C([C@@H](O1)C3=CC=C(C=C3)Cl)C(=O)OC(O2)(C)C"
},
{
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 { 448, 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 "308.0815367"
}
},
count {
heavy-atom 21,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}