PC-Compounds ::= {
{
id {
id cid 6436015
},
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
},
element {
cl,
o,
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,
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,
2,
2,
3,
3,
4,
5,
6,
7,
7,
7,
8,
9,
9,
10,
10,
11,
12,
12,
12,
12,
13,
13,
13,
15,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
14,
7,
25,
17,
19,
8,
11,
25,
8,
11,
13,
9,
10,
17,
14,
16,
14,
15,
18,
20,
28,
29,
30,
31,
22,
32,
33,
19,
34,
36,
21,
35,
23,
37,
38,
39,
24,
26,
40,
41,
42,
24,
43,
44,
27,
45,
46,
47,
48,
49,
50
},
order {
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 11,
bottom 8,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 15,
top 18,
bottom 20,
below 28,
parity clockwise,
type tetrahedral
},
planar {
left 18,
ltop 12,
lbottom 35,
right 21,
rtop 26,
rbottom 24,
parity opposite,
type planar
},
planar {
left 23,
ltop 19,
lbottom 43,
right 24,
rtop 44,
rbottom 21,
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,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
conformers {
{
x {
{ 5366, 10, -3 },
{ 35, 10, -1 },
{ 80321, 10, -4 },
{ 5366, 10, -3 },
{ 3634, 10, -3 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 5366, 10, -3 },
{ 6232, 10, -3 },
{ 6232, 10, -3 },
{ 45, 10, -1 },
{ 123602, 10, -4 },
{ 4, 10, 0 },
{ 5366, 10, -3 },
{ 132282, 10, -4 },
{ 7126, 10, -3 },
{ 7126, 10, -3 },
{ 114961, 10, -4 },
{ 80321, 10, -4 },
{ 123564, 10, -4 },
{ 106282, 10, -4 },
{ 140923, 10, -4 },
{ 88962, 10, -4 },
{ 97641, 10, -4 },
{ 3, 10, 0 },
{ 106243, 10, -4 },
{ 2, 10, 0 },
{ 12896, 10, -3 },
{ 34631, 10, -4 },
{ 369, 10, -2 },
{ 45369, 10, -4 },
{ 128315, 10, -4 },
{ 136285, 10, -4 },
{ 71188, 10, -4 },
{ 114985, 10, -4 },
{ 71188, 10, -4 },
{ 129764, 10, -4 },
{ 12354, 10, -3 },
{ 117364, 10, -4 },
{ 144043, 10, -4 },
{ 14628, 10, -3 },
{ 137802, 10, -4 },
{ 88938, 10, -4 },
{ 97665, 10, -4 },
{ 112443, 10, -4 },
{ 106219, 10, -4 },
{ 100043, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 }
},
y {
{ 20973, 10, -4 },
{ -4027, 10, -4 },
{ -4235, 10, -4 },
{ -19027, 10, -4 },
{ 10973, 10, -4 },
{ -21348, 10, -4 },
{ -4027, 10, -4 },
{ -9027, 10, -4 },
{ -4027, 10, -4 },
{ 5973, 10, -4 },
{ 5973, 10, -4 },
{ 11348, 10, -4 },
{ -12688, 10, -4 },
{ 10973, 10, -4 },
{ 6381, 10, -4 },
{ 11319, 10, -4 },
{ -9374, 10, -4 },
{ 6314, 10, -4 },
{ 6181, 10, -4 },
{ 21348, 10, -4 },
{ 11281, 10, -4 },
{ 11415, 10, -4 },
{ 11214, 10, -4 },
{ 6248, 10, -4 },
{ -12688, 10, -4 },
{ 21281, 10, -4 },
{ -12688, 10, -4 },
{ 14468, 10, -4 },
{ -9587, 10, -4 },
{ -18057, 10, -4 },
{ -15788, 10, -4 },
{ 1616, 10, -4 },
{ 1647, 10, -4 },
{ 17519, 10, -4 },
{ 115, 10, -4 },
{ -15573, 10, -4 },
{ 21372, 10, -4 },
{ 27548, 10, -4 },
{ 21324, 10, -4 },
{ 6057, 10, -4 },
{ 14535, 10, -4 },
{ 16772, 10, -4 },
{ 17414, 10, -4 },
{ 48, 10, -4 },
{ 21305, 10, -4 },
{ 27481, 10, -4 },
{ 21257, 10, -4 },
{ -6487, 10, -4 },
{ -12688, 10, -4 },
{ -18888, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up
},
aid1 {
7,
12
},
aid2 {
2,
20
}
}
}
}
}
},
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 { 841, 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 6
},
{
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 '00000371E07838000400000000000000000000000000000000002040
00000000000000800000001A02000000000D46A080020208000004008802A0D208020008002020
0008080140024848041209210402100004C00008A1838888000E00000000000000000000000000
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 "[(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]
-7-methyl-6,8-dioxo-isochromen-7-yl] acetate"
},
{
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 "acetic acid
[(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo
-2-benzopyran-7-yl] 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 "[(7R)-5-chloro-3-[(1E,3E,5S)-3
,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate"
},
{
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 "[(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]
-7-methyl-6,8-dioxoisochromen-7-yl] acetate"
},
{
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 "[(7R)-5-chloranyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien
yl]-7-methyl-6,8-bis(oxidanylidene)isochromen-7-yl] ethanoate"
},
{
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 "acetic acid
[(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6,8-diketo-7-methy
l-isochromen-7-yl] 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/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26
-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SWJLTKXURNHVHE-UPWXJBBJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 48, 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 "390.1234015"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H23ClO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "390.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CO1)(C)OC(=O)C)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CO1)(C)O
C(=O)C)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 { 697, 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 "390.1234015"
}
},
count {
heavy-atom 27,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}