PC-Compounds ::= {
{
id {
id cid 10237
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
20,
21,
21,
23,
24,
25,
26,
26,
27,
27
},
aid2 {
9,
19,
20,
26,
22,
26,
23,
27,
24,
27,
19,
8,
11,
17,
9,
10,
28,
14,
29,
12,
16,
13,
30,
31,
13,
18,
32,
33,
15,
21,
19,
23,
20,
34,
35,
36,
37,
22,
38,
22,
25,
39,
24,
25,
40,
41,
42,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 7,
top 10,
bottom 9,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 14,
below 29,
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,
39,
40,
41,
42,
43,
44
},
conformers {
{
x {
{ 5411, 10, -3 },
{ 81603, 10, -4 },
{ 81603, 10, -4 },
{ 35786, 10, -4 },
{ 2, 10, 0 },
{ 57171, 10, -4 },
{ 3682, 10, -3 },
{ 4588, 10, -3 },
{ 45996, 10, -4 },
{ 5482, 10, -3 },
{ 3682, 10, -3 },
{ 5482, 10, -3 },
{ 4588, 10, -3 },
{ 38017, 10, -4 },
{ 41233, 10, -4 },
{ 6348, 10, -3 },
{ 28179, 10, -4 },
{ 6348, 10, -3 },
{ 51173, 10, -4 },
{ 7214, 10, -3 },
{ 28209, 10, -4 },
{ 7214, 10, -3 },
{ 34641, 10, -4 },
{ 24833, 10, -4 },
{ 21617, 10, -4 },
{ 87439, 10, -4 },
{ 26756, 10, -4 },
{ 38561, 10, -4 },
{ 53523, 10, -4 },
{ 30711, 10, -4 },
{ 34729, 10, -4 },
{ 41944, 10, -4 },
{ 49926, 10, -4 },
{ 6348, 10, -3 },
{ 313, 10, -2 },
{ 22822, 10, -4 },
{ 25058, 10, -4 },
{ 6348, 10, -3 },
{ 26214, 10, -4 },
{ 15536, 10, -4 },
{ 92047, 10, -4 },
{ 92047, 10, -4 },
{ 29925, 10, -4 },
{ 2179, 10, -3 }
},
y {
{ 2615, 10, -4 },
{ -15426, 10, -4 },
{ -31521, 10, -4 },
{ 29664, 10, -4 },
{ 26528, 10, -4 },
{ 20113, 10, -4 },
{ -18265, 10, -4 },
{ -13127, 10, -4 },
{ -3128, 10, -4 },
{ -18474, 10, -4 },
{ -28682, 10, -4 },
{ -28474, 10, -4 },
{ -3382, 10, -3 },
{ 2801, 10, -4 },
{ 1227, 10, -3 },
{ -13474, 10, -4 },
{ -13232, 10, -4 },
{ -33474, 10, -4 },
{ 12112, 10, -4 },
{ -18474, 10, -4 },
{ 852, 10, -4 },
{ -28474, 10, -4 },
{ 1979, 10, -3 },
{ 17841, 10, -4 },
{ 8372, 10, -4 },
{ -23474, 10, -4 },
{ 3382, 10, -3 },
{ -8806, 10, -4 },
{ -7077, 10, -4 },
{ -27621, 10, -4 },
{ -34519, 10, -4 },
{ -3861, 10, -3 },
{ -38518, 10, -4 },
{ -7273, 10, -4 },
{ -7875, 10, -4 },
{ -10111, 10, -4 },
{ -18589, 10, -4 },
{ -39674, 10, -4 },
{ -5018, 10, -4 },
{ 7164, 10, -4 },
{ -27621, 10, -4 },
{ -19326, 10, -4 },
{ 39149, 10, -4 },
{ 37532, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
10,
12,
14,
14,
15,
16,
18,
20,
21,
23,
24
},
aid2 {
28,
29,
12,
16,
18,
15,
21,
23,
20,
22,
22,
25,
24,
25
}
}
}
}
}
},
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 { 615, 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 7
},
{
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 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 "2021.10.14"
},
value binary '00000371E07A38000000000000000000000000000001224480003C60
80000000000048B14000001E00000000000C3CE19807320E83000400880220D208008208002420
000888010E8CC81F273684B51BA7316A65E0119EA907FAF9FF9EA0000100001840004000020000
308000000000000000'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 "(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]is
oquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one"
},
{
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 "(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]is
oquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one"
},
{
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 "(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-
[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-o
ne"
},
{
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 "(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]is
oquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one"
},
{
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 "(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]is
oquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one"
},
{
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 "(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxol[4,5-g]iso
quinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10
)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,
1H3/t17-,18+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IYGYMKDQCDOMRE-ZWKOTPCHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 26, 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 "367.10558726"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H17NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "367.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)
OCO3"
},
{
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 { 665, 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 "367.10558726"
}
},
count {
heavy-atom 27,
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
}
}
}