PC-Compounds ::= {
{
id {
id cid 4330531
},
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
},
element {
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,
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,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
17,
17,
17,
18,
18,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
27
},
aid2 {
18,
19,
8,
39,
16,
19,
26,
43,
10,
12,
16,
15,
23,
9,
17,
19,
11,
13,
13,
15,
16,
18,
14,
28,
29,
30,
15,
20,
22,
31,
32,
33,
34,
21,
35,
23,
24,
36,
37,
38,
25,
26,
40,
27,
41,
27,
42
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
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
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 9,
bottom 17,
below 19,
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
},
conformers {
{
x {
{ 4614, 10, -3 },
{ 6508, 10, -3 },
{ 2, 10, 0 },
{ 6384, 10, -3 },
{ 24598, 10, -4 },
{ 2866, 10, -3 },
{ 41436, 10, -4 },
{ 55081, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2129, 10, -3 },
{ 45981, 10, -4 },
{ 25341, 10, -4 },
{ 35228, 10, -4 },
{ 2866, 10, -3 },
{ 5998, 10, -3 },
{ 3716, 10, -3 },
{ 55161, 10, -4 },
{ 20976, 10, -4 },
{ 2699, 10, -3 },
{ 5488, 10, -3 },
{ 37289, 10, -4 },
{ 22444, 10, -4 },
{ 43755, 10, -4 },
{ 28708, 10, -4 },
{ 39436, 10, -4 },
{ 17636, 10, -4 },
{ 15925, 10, -4 },
{ 5135, 10, -3 },
{ 64683, 10, -4 },
{ 64776, 10, -4 },
{ 3498, 10, -3 },
{ 31068, 10, -4 },
{ 14802, 10, -4 },
{ 49547, 10, -4 },
{ 51719, 10, -4 },
{ 60214, 10, -4 },
{ 68118, 10, -4 },
{ 1627, 10, -3 },
{ 49914, 10, -4 },
{ 43095, 10, -4 },
{ 28218, 10, -4 }
},
y {
{ 48485, 10, -4 },
{ 32745, 10, -4 },
{ 32792, 10, -4 },
{ 48243, 10, -4 },
{ -43452, 10, -4 },
{ 17792, 10, -4 },
{ -5214, 10, -4 },
{ 32861, 10, -4 },
{ 27792, 10, -4 },
{ 12792, 10, -4 },
{ 32792, 10, -4 },
{ 11121, 10, -4 },
{ 17792, 10, -4 },
{ 2043, 10, -4 },
{ 3074, 10, -4 },
{ 27792, 10, -4 },
{ 24143, 10, -4 },
{ 43207, 10, -4 },
{ 43277, 10, -4 },
{ -7346, 10, -4 },
{ -15775, 10, -4 },
{ 15541, 10, -4 },
{ -14702, 10, -4 },
{ -25556, 10, -4 },
{ -23334, 10, -4 },
{ -34336, 10, -4 },
{ -33217, 10, -4 },
{ 1613, 10, -3 },
{ 8014, 10, -4 },
{ 14692, 10, -4 },
{ 20103, 10, -4 },
{ 28073, 10, -4 },
{ 49011, 10, -4 },
{ 42052, 10, -4 },
{ -7918, 10, -4 },
{ 18703, 10, -4 },
{ 10208, 10, -4 },
{ 12379, 10, -4 },
{ 2734, 10, -3 },
{ -26127, 10, -4 },
{ -2262, 10, -3 },
{ -38222, 10, -4 },
{ -48485, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
9,
9,
10,
11,
14,
14,
20,
21,
21,
23,
24,
25,
26
},
aid2 {
10,
16,
15,
23,
2,
11,
13,
13,
16,
15,
20,
21,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 774, 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 6
},
{
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 2
},
{
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 '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 "2021.10.14"
},
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"
},
{
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 "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"
},
{
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 "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"
},
{
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 "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"
},
{
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 "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-dione"
},
{
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 "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"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H16N2O5/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/h3-7,23,26H,2,8-9H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HAWSQZCWOQZXHI-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 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 "364.10592162"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H16N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "364.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)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 "2021.10.14"
},
value fval { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "364.10592162"
}
},
count {
heavy-atom 27,
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 1,
tautomers -1
}
}
}