PC-Compounds ::= {
{
id {
id cid 9796921
},
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
},
element {
cl,
cl,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
15,
16,
16,
17,
18,
18,
20,
20,
20
},
aid2 {
17,
19,
6,
8,
14,
20,
14,
7,
11,
21,
9,
14,
22,
10,
12,
23,
10,
13,
24,
25,
26,
12,
27,
28,
29,
30,
15,
16,
17,
31,
18,
32,
19,
19,
33,
34,
35,
36
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 7,
bottom 11,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 14,
bottom 9,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 3,
top 12,
bottom 10,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 13,
bottom 10,
below 24,
parity counterclockwise,
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
},
conformers {
{
x {
{ 23473, 10, -4 },
{ 2, 10, 0 },
{ 7331, 10, -3 },
{ 75057, 10, -4 },
{ 57747, 10, -4 },
{ 78088, 10, -4 },
{ 65878, 10, -4 },
{ 80676, 10, -4 },
{ 57588, 10, -4 },
{ 60344, 10, -4 },
{ 92078, 10, -4 },
{ 94666, 10, -4 },
{ 48191, 10, -4 },
{ 66227, 10, -4 },
{ 4053, 10, -3 },
{ 46454, 10, -4 },
{ 31133, 10, -4 },
{ 37057, 10, -4 },
{ 29397, 10, -4 },
{ 75406, 10, -4 },
{ 75888, 10, -4 },
{ 60455, 10, -4 },
{ 82876, 10, -4 },
{ 56832, 10, -4 },
{ 60294, 10, -4 },
{ 54201, 10, -4 },
{ 90128, 10, -4 },
{ 98017, 10, -4 },
{ 100606, 10, -4 },
{ 96615, 10, -4 },
{ 41607, 10, -4 },
{ 51204, 10, -4 },
{ 35981, 10, -4 },
{ 69209, 10, -4 },
{ 75622, 10, -4 },
{ 81602, 10, -4 }
},
y {
{ 9878, 10, -4 },
{ -9819, 10, -4 },
{ 26412, 10, -4 },
{ -16418, 10, -4 },
{ -17023, 10, -4 },
{ 6927, 10, -4 },
{ -173, 10, -3 },
{ 16586, 10, -4 },
{ 3862, 10, -4 },
{ 13475, 10, -4 },
{ 1839, 10, -4 },
{ 11498, 10, -4 },
{ 442, 10, -4 },
{ -11724, 10, -4 },
{ 687, 10, -3 },
{ -9406, 10, -4 },
{ 345, 10, -3 },
{ -12826, 10, -4 },
{ -6398, 10, -4 },
{ -26412, 10, -4 },
{ -1284, 10, -4 },
{ -4736, 10, -4 },
{ 24796, 10, -4 },
{ -2292, 10, -4 },
{ 19675, 10, -4 },
{ 14313, 10, -4 },
{ -4047, 10, -4 },
{ 61, 10, -4 },
{ 972, 10, -3 },
{ 17384, 10, -4 },
{ 12976, 10, -4 },
{ -13391, 10, -4 },
{ -18932, 10, -4 },
{ -26629, 10, -4 },
{ -32608, 10, -4 },
{ -26196, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
13,
13,
15,
16,
17,
18
},
aid2 {
21,
14,
23,
13,
15,
16,
17,
18,
19,
19
}
}
}
}
}
},
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 { 376, 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 3
},
{
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 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 "2021.05.07"
},
value binary '00000371E07030000600000000000000000000000001200000003440
00000600000000010000001A02000000000D16A09822320880000400880220D208000200002005
00088A4100028808203681131082200025A00008880788ECFCCE84000020000000040800004000
000008000000000000'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 "methyl
(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate"
},
{
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 "(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-oxabicyclo[3.2.1]oc
tane-2-carboxylic acid methyl ester"
},
{
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 "methyl
(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-oxabicyclo
[3.2.1]octane-2-carboxylate"
},
{
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 "methyl
(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate"
},
{
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 "methyl
(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate"
},
{
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 "(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-oxabicyclo[3.2.1]oc
tane-2-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H16Cl2O3/c1-19-15(18)14-10(7-9-3-5-13(14)20-9)
8-2-4-11(16)12(17)6-8/h2,4,6,9-10,13-14H,3,5,7H2,1H3/t9-,10+,13+,14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DHXANQGCRAVCSQ-PJQZNRQZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "314.0476498"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H16Cl2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "315.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C1C2CCC(O2)CC1C3=CC(=C(C=C3)Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)[C@@H]1[C@H]2CC[C@H](O2)C[C@@H]1C3=CC(=C(C=C3)Cl)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 355, 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 "314.0476498"
}
},
count {
heavy-atom 20,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}