PC-Compounds ::= {
{
id {
id cid 72684002
},
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 {
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
},
charge {
{
aid 6,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
19,
19,
19,
20,
20,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
30,
30,
30,
30
},
aid2 {
20,
21,
10,
43,
18,
21,
28,
47,
31,
31,
12,
14,
18,
17,
25,
11,
19,
21,
13,
15,
15,
17,
18,
20,
16,
32,
33,
34,
17,
22,
23,
35,
36,
37,
38,
24,
39,
40,
41,
42,
25,
26,
27,
28,
44,
29,
45,
29,
46,
31,
48,
49,
50
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 11,
bottom 19,
below 21,
parity any,
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
},
conformers {
{
x {
{ 69102, 10, -4 },
{ 88042, 10, -4 },
{ 42962, 10, -4 },
{ 86802, 10, -4 },
{ 4756, 10, -3 },
{ 0, 10, 0 },
{ 1732, 10, -3 },
{ 51622, 10, -4 },
{ 64398, 10, -4 },
{ 78043, 10, -4 },
{ 68943, 10, -4 },
{ 60282, 10, -4 },
{ 60282, 10, -4 },
{ 44252, 10, -4 },
{ 68943, 10, -4 },
{ 48303, 10, -4 },
{ 5819, 10, -3 },
{ 51622, 10, -4 },
{ 82942, 10, -4 },
{ 60122, 10, -4 },
{ 78123, 10, -4 },
{ 43938, 10, -4 },
{ 77842, 10, -4 },
{ 49952, 10, -4 },
{ 60251, 10, -4 },
{ 45406, 10, -4 },
{ 66717, 10, -4 },
{ 5167, 10, -3 },
{ 62398, 10, -4 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 40598, 10, -4 },
{ 38887, 10, -4 },
{ 74312, 10, -4 },
{ 87645, 10, -4 },
{ 87737, 10, -4 },
{ 57942, 10, -4 },
{ 5403, 10, -3 },
{ 37764, 10, -4 },
{ 72509, 10, -4 },
{ 7468, 10, -3 },
{ 83176, 10, -4 },
{ 9108, 10, -3 },
{ 39232, 10, -4 },
{ 72876, 10, -4 },
{ 66057, 10, -4 },
{ 5118, 10, -3 },
{ 246, 10, -3 },
{ 866, 10, -3 },
{ 1486, 10, -3 }
},
y {
{ 96969, 10, -4 },
{ 8123, 10, -3 },
{ 81277, 10, -4 },
{ 96728, 10, -4 },
{ 5033, 10, -4 },
{ 59348, 10, -4 },
{ 59348, 10, -4 },
{ 66277, 10, -4 },
{ 43271, 10, -4 },
{ 81345, 10, -4 },
{ 76277, 10, -4 },
{ 61277, 10, -4 },
{ 81277, 10, -4 },
{ 59606, 10, -4 },
{ 66277, 10, -4 },
{ 50528, 10, -4 },
{ 51559, 10, -4 },
{ 76277, 10, -4 },
{ 72628, 10, -4 },
{ 91692, 10, -4 },
{ 91761, 10, -4 },
{ 41138, 10, -4 },
{ 64026, 10, -4 },
{ 3271, 10, -3 },
{ 33783, 10, -4 },
{ 22929, 10, -4 },
{ 2515, 10, -3 },
{ 14149, 10, -4 },
{ 15267, 10, -4 },
{ 44348, 10, -4 },
{ 54348, 10, -4 },
{ 64614, 10, -4 },
{ 56498, 10, -4 },
{ 63177, 10, -4 },
{ 68588, 10, -4 },
{ 76558, 10, -4 },
{ 97496, 10, -4 },
{ 90537, 10, -4 },
{ 40567, 10, -4 },
{ 67188, 10, -4 },
{ 58693, 10, -4 },
{ 60864, 10, -4 },
{ 75825, 10, -4 },
{ 22358, 10, -4 },
{ 25864, 10, -4 },
{ 10262, 10, -4 },
{ 0, 10, 0 },
{ 44348, 10, -4 },
{ 38148, 10, -4 },
{ 44348, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
11,
11,
12,
13,
16,
16,
22,
24,
24,
25,
26,
27,
28
},
aid2 {
12,
18,
17,
25,
2,
13,
15,
15,
18,
17,
22,
24,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 8, 10, 2 }
},
{
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 8
},
{
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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B38000000000000000000000000000001600000003C40
81000000000058B1F000001E00000800000C4CE19E0632CEF3081600A80325F25C028280202122
200898217E6CD80966F6C2F19396700866E611CBF907B0C0F00E00400100000200000080020000
040000000000000000'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 "19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0
.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;ac
etate"
},
{
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 "19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0
.02,11.04,9.015,20]heneicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;a
cetate"
},
{
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 "19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0
.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7
,9,15(20)-heptaene-14,18-dione;acetate"
},
{
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 "19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0
.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;ac
etate"
},
{
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 "19-ethyl-7,19-bis(oxidanyl)-17-oxa-3,13-diazapentacyclo[11
.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dion
e;ethanoate"
},
{
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 "19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0
.02,11.04,9.015,20]heneicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-quinone
;acetate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H16N2O5.C2H4O2/c1-2-20(26)14-7-16-17-11(5-10-6
-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25;1-2(3)4/h3-7,23,26H,2
,8-9H2,1H3;1H3,(H,3,4)/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FHQGYNWVEJPAPK-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "423.11922595"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H19N2O7-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "423.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O.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 "CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O.C
C(=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 { 14, 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 "423.11922595"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}