PC-Compounds ::= {
{
id {
id cid 54685917
},
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,
53,
54
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
20,
20,
22,
22,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
29,
29,
30,
31,
31,
32
},
aid2 {
12,
21,
14,
43,
16,
47,
17,
23,
49,
21,
28,
30,
54,
13,
25,
26,
28,
52,
53,
12,
13,
14,
33,
15,
34,
16,
35,
17,
36,
18,
20,
19,
19,
21,
23,
28,
22,
27,
24,
29,
24,
30,
37,
38,
39,
40,
41,
42,
44,
45,
46,
31,
48,
32,
32,
50,
51
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 14,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 15,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 11,
bottom 16,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 11,
bottom 17,
below 36,
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,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 70619, 10, -4 },
{ 57323, 10, -4 },
{ 96924, 10, -4 },
{ 69663, 10, -4 },
{ 4666, 10, -3 },
{ 67889, 10, -4 },
{ 85734, 10, -4 },
{ 29176, 10, -4 },
{ 84583, 10, -4 },
{ 99364, 10, -4 },
{ 70953, 10, -4 },
{ 64783, 10, -4 },
{ 80853, 10, -4 },
{ 67223, 10, -4 },
{ 55321, 10, -4 },
{ 87023, 10, -4 },
{ 73393, 10, -4 },
{ 55321, 10, -4 },
{ 83294, 10, -4 },
{ 4666, 10, -3 },
{ 64783, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 94484, 10, -4 },
{ 78413, 10, -4 },
{ 4666, 10, -3 },
{ 89464, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 64815, 10, -4 },
{ 70982, 10, -4 },
{ 77028, 10, -4 },
{ 6491, 10, -3 },
{ 9361, 10, -3 },
{ 100622, 10, -4 },
{ 95357, 10, -4 },
{ 73534, 10, -4 },
{ 74588, 10, -4 },
{ 83292, 10, -4 },
{ 5501, 10, -3 },
{ 5286, 10, -3 },
{ 4666, 10, -3 },
{ 4046, 10, -3 },
{ 100749, 10, -4 },
{ 29132, 10, -4 },
{ 5203, 10, -3 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 10319, 10, -3 },
{ 101677, 10, -4 },
{ 23843, 10, -4 }
},
y {
{ -12648, 10, -4 },
{ 13956, 10, -4 },
{ 8321, 10, -4 },
{ 29695, 10, -4 },
{ -32648, 10, -4 },
{ -302, 10, -2 },
{ 36156, 10, -4 },
{ -32994, 10, -4 },
{ -7418, 10, -4 },
{ 25468, 10, -4 },
{ 3269, 10, -4 },
{ -46, 10, -2 },
{ 186, 10, -3 },
{ 12547, 10, -4 },
{ -7648, 10, -4 },
{ 973, 10, -3 },
{ 20417, 10, -4 },
{ -17648, 10, -4 },
{ 19008, 10, -4 },
{ -2648, 10, -4 },
{ -20695, 10, -4 },
{ -7648, 10, -4 },
{ -22648, 10, -4 },
{ -17648, 10, -4 },
{ -8827, 10, -4 },
{ -15288, 10, -4 },
{ 7352, 10, -4 },
{ 26877, 10, -4 },
{ -2301, 10, -4 },
{ -22994, 10, -4 },
{ -744, 10, -3 },
{ -17856, 10, -4 },
{ 4142, 10, -4 },
{ -4717, 10, -4 },
{ -3019, 10, -4 },
{ 183, 10, -2 },
{ -14965, 10, -4 },
{ -9701, 10, -4 },
{ -2689, 10, -4 },
{ -11462, 10, -4 },
{ -20167, 10, -4 },
{ -19113, 10, -4 },
{ 19709, 10, -4 },
{ 7352, 10, -4 },
{ 13552, 10, -4 },
{ 7352, 10, -4 },
{ 132, 10, -2 },
{ 3898, 10, -4 },
{ -35748, 10, -4 },
{ -4319, 10, -4 },
{ -20977, 10, -4 },
{ 30348, 10, -4 },
{ 19716, 10, -4 },
{ -36156, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
13,
14,
15,
15,
18,
20,
22,
22,
23,
24,
29,
30,
31
},
aid2 {
12,
9,
2,
18,
20,
23,
22,
24,
29,
24,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 857, 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 9
},
{
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 5
},
{
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 '00000371E07B3C000000000000000000000000000001200000003060
80000000000048C15000001E00100800000D3CE19806320EC34006008802A1D218028200002420
000888014E08C80A373E8AB51A86714027E01518B907FEECFCCEE000030000180000C000060000
300000000000000000'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)-4-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f]isobe
nzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxo-cyclohexene-1-carboxamide"
},
{
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)-4-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f]isobe
nzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxo-1-cyclohexenecarboxamide"
},
{
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)-4-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1<
I>H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclo
hexene-1-carboxamide"
},
{
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)-4-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]be
nzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide"
},
{
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)-3-(dimethylamino)-4-[(1S)-9-methyl-4,5-bis(oxidanyl)-
3-oxidanylidene-1H-benzo[f][2]benzofuran-1-yl]-2,5-bis(oxidanyl)-6-oxidanylide
ne-cyclohexene-1-carboxamide"
},
{
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)-4-[(1S)-4,5-dihydroxy-3-keto-9-methyl-1H-benz[f]isobe
nzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-keto-cyclohexene-1-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)2
0(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,2
5-28H,1-3H3,(H2,23,30)/t13?,15?,18-,20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DRKMHDAKULCOKQ-MMUCWKBASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.13761566"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H22N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C=CC=C(C2=C(C3=C1C(OC3=O)C4C(C(=C(C(=O)C4O)C(=O)N)O)
N(C)C)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C=CC=C(C2=C(C3=C1[C@@H](OC3=O)C4[C@@H](C(=O)C(=C(C4N
(C)C)O)C(=O)N)O)O)O"
},
{
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 { 171, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.13761566"
}
},
count {
heavy-atom 32,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}