PC-Compounds ::= {
{
id {
id cid 12940701
},
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,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
element {
s,
o,
o,
o,
o,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
14,
14,
14,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
15,
16,
12,
17,
12,
15,
20,
21,
7,
8,
9,
10,
8,
11,
29,
12,
30,
31,
32,
33,
34,
35,
36,
13,
37,
14,
15,
16,
38,
39,
40,
41,
18,
42,
43,
19,
20,
21,
44,
45,
22,
23,
46,
47,
24,
25,
26,
48,
27,
49,
28,
50,
28,
51,
52
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 11,
bottom 8,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 7,
bottom 12,
below 30,
parity clockwise,
type tetrahedral
},
planar {
left 11,
ltop 7,
lbottom 37,
right 13,
rtop 14,
rbottom 15,
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,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
conformers {
{
x {
{ 122842, 10, -4 },
{ 6897, 10, -3 },
{ 82983, 10, -4 },
{ 12563, 10, -3 },
{ 38366, 10, -4 },
{ 85839, 10, -4 },
{ 93929, 10, -4 },
{ 84793, 10, -4 },
{ 91716, 10, -4 },
{ 75894, 10, -4 },
{ 103874, 10, -4 },
{ 78916, 10, -4 },
{ 109752, 10, -4 },
{ 106662, 10, -4 },
{ 119752, 10, -4 },
{ 114752, 10, -4 },
{ 63092, 10, -4 },
{ 53147, 10, -4 },
{ 46456, 10, -4 },
{ 48147, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 94899, 10, -4 },
{ 88695, 10, -4 },
{ 96732, 10, -4 },
{ 95361, 10, -4 },
{ 86701, 10, -4 },
{ 76542, 10, -4 },
{ 69727, 10, -4 },
{ 75245, 10, -4 },
{ 106396, 10, -4 },
{ 103562, 10, -4 },
{ 100998, 10, -4 },
{ 118901, 10, -4 },
{ 110603, 10, -4 },
{ 61384, 10, -4 },
{ 68665, 10, -4 },
{ 47745, 10, -4 },
{ 50669, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 33599, 10, -4 },
{ 5932, 10, -4 },
{ -4249, 10, -4 },
{ 15999, 10, -4 },
{ 5468, 10, -4 },
{ 22922, 10, -4 },
{ 17044, 10, -4 },
{ 12977, 10, -4 },
{ 31012, 10, -4 },
{ 23967, 10, -4 },
{ 15999, 10, -4 },
{ 4886, 10, -4 },
{ 24089, 10, -4 },
{ 33599, 10, -4 },
{ 24089, 10, -4 },
{ 39477, 10, -4 },
{ -2158, 10, -4 },
{ -1113, 10, -4 },
{ -8545, 10, -4 },
{ 7547, 10, -4 },
{ -4477, 10, -4 },
{ -9477, 10, -4 },
{ -19477, 10, -4 },
{ -24477, 10, -4 },
{ -24477, 10, -4 },
{ -34477, 10, -4 },
{ -34477, 10, -4 },
{ -39477, 10, -4 },
{ 1092, 10, -3 },
{ 8158, 10, -4 },
{ 27368, 10, -4 },
{ 36028, 10, -4 },
{ 34656, 10, -4 },
{ 30133, 10, -4 },
{ 24615, 10, -4 },
{ 17801, 10, -4 },
{ 10335, 10, -4 },
{ 38969, 10, -4 },
{ 31078, 10, -4 },
{ 44085, 10, -4 },
{ 44085, 10, -4 },
{ -8118, 10, -4 },
{ -4876, 10, -4 },
{ -14609, 10, -4 },
{ 13211, 10, -4 },
{ -3651, 10, -4 },
{ -10554, 10, -4 },
{ -21377, 10, -4 },
{ -21377, 10, -4 },
{ -37577, 10, -4 },
{ -37577, 10, -4 },
{ -45677, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
8,
18,
18,
19,
23,
23,
24,
25,
26,
27
},
aid2 {
20,
21,
11,
12,
19,
20,
21,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 635, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 7
},
{
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 '00000371E07838004000000000000000000018000001224000003000
0000000000000001C000001A04000000000F04A4D802B20C800004488802A8D288000208002420
100888010608C80C2736A4351A823920A5E01128A987CAC8E08F80000000000000000000000000
000000000000000000'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 "(5-benzyl-3-furyl)methyl
(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxotetrahydrothiophen-3-ylidene)methyl]cyclopr
opanecarboxylate"
},
{
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 "(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxo-3-thiolanylidene)methyl
]-1-cyclopropanecarboxylic acid [5-(phenylmethyl)-3-furanyl]methyl ester"
},
{
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 "(5-benzylfuran-3-yl)methyl
(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)meth
yl]cyclopropane-1-carboxylate"
},
{
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 "(5-benzylfuran-3-yl)methyl
(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-car
boxylate"
},
{
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 "[5-(phenylmethyl)furan-3-yl]methyl
(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxidanylidenethiolan-3-ylidene)methyl]cyclopro
pane-1-carboxylate"
},
{
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 "(1R,3S)-3-[(E)-(2-ketotetrahydrothiophen-3-ylidene)methyl]
-2,2-dimethyl-cyclopropanecarboxylic acid (5-benzyl-3-furyl)methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)
21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1
-2H3/b17-12+/t19-,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UGWALRUNBSBTGI-ZKMZRDRYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 54, 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 "396.13953042"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H24O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(C1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C4CCSC4=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1([C@H]([C@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)/C=C/4\CCSC
4=O)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 818, 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 "396.13953042"
}
},
count {
heavy-atom 28,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}