PC-Compounds ::= {
{
id {
id cid 15051746
},
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
},
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
15,
15,
16,
17,
17,
18,
19,
20,
20,
21,
22,
22,
22,
23,
24,
25,
25,
25
},
aid2 {
9,
12,
12,
19,
14,
18,
24,
19,
23,
24,
10,
11,
28,
13,
15,
11,
12,
26,
13,
27,
14,
29,
30,
16,
16,
17,
18,
20,
31,
21,
22,
21,
23,
32,
33,
34,
35,
36,
25,
37,
38,
39
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 11,
bottom 12,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 10,
bottom 13,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 2,
bottom 10,
below 14,
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
},
conformers {
{
x {
{ 3989, 10, -3 },
{ 4208, 10, -3 },
{ 62831, 10, -4 },
{ 78894, 10, -4 },
{ 54327, 10, -4 },
{ 94449, 10, -4 },
{ 95134, 10, -4 },
{ 23467, 10, -4 },
{ 47256, 10, -4 },
{ 32458, 10, -4 },
{ 24167, 10, -4 },
{ 44668, 10, -4 },
{ 26924, 10, -4 },
{ 57385, 10, -4 },
{ 61573, 10, -4 },
{ 65156, 10, -4 },
{ 68002, 10, -4 },
{ 75418, 10, -4 },
{ 44668, 10, -4 },
{ 78303, 10, -4 },
{ 82035, 10, -4 },
{ 37597, 10, -4 },
{ 84566, 10, -4 },
{ 88752, 10, -4 },
{ 92227, 10, -4 },
{ 35621, 10, -4 },
{ 18062, 10, -4 },
{ 2, 10, 0 },
{ 26873, 10, -4 },
{ 20781, 10, -4 },
{ 65714, 10, -4 },
{ 88155, 10, -4 },
{ 33213, 10, -4 },
{ 33213, 10, -4 },
{ 41981, 10, -4 },
{ 82322, 10, -4 },
{ 86414, 10, -4 },
{ 94382, 10, -4 },
{ 98041, 10, -4 }
},
y {
{ 18729, 10, -4 },
{ -10416, 10, -4 },
{ -1709, 10, -3 },
{ -13574, 10, -4 },
{ -22663, 10, -4 },
{ 1984, 10, -3 },
{ -7555, 10, -4 },
{ -13801, 10, -4 },
{ 8903, 10, -4 },
{ -9413, 10, -4 },
{ -3821, 10, -4 },
{ -757, 10, -4 },
{ 5791, 10, -4 },
{ -8703, 10, -4 },
{ 6926, 10, -4 },
{ -241, 10, -3 },
{ 15121, 10, -4 },
{ -4198, 10, -4 },
{ -20075, 10, -4 },
{ 13571, 10, -4 },
{ 3847, 10, -4 },
{ -27146, 10, -4 },
{ 21367, 10, -4 },
{ -15253, 10, -4 },
{ -24629, 10, -4 },
{ -14746, 10, -4 },
{ -2744, 10, -4 },
{ -18941, 10, -4 },
{ 11991, 10, -4 },
{ 6629, 10, -4 },
{ 20883, 10, -4 },
{ 2853, 10, -4 },
{ -22762, 10, -4 },
{ -3153, 10, -3 },
{ -3153, 10, -3 },
{ 27146, 10, -4 },
{ -26784, 10, -4 },
{ -30443, 10, -4 },
{ -22475, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
15,
15,
16,
17,
18,
20
},
aid2 {
8,
13,
1,
16,
17,
18,
20,
21,
21
}
}
}
}
}
},
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 { 652, 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 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
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 5
},
{
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 '00000371C07B38000000000000000000000016000000000000003C58
80000580160000B10000001E00140000000C2CE1980632CE82D004008802ACD2C8028208002522
002088814E6CC81E663EC4F59F973BE8E6F019DCE9C7FED9F38E40000142000A00008000028400
140000000000000000'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 "(9-acetoxy-4-formyl-8-oxo-14-oxa-1,11-diazatetracyclo[7.4.
1.02,7.010,12]tetradeca-2(7),3,5-trien-6-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
(9-acetyloxy-4-formyl-8-oxo-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tet
radeca-2(7),3,5-trien-6-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 "(9-acetyloxy-4-formyl-8-oxo-14-oxa-1,11-diazatetracyclo[7.
4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-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 "(9-acetyloxy-4-formyl-8-oxo-14-oxa-1,11-diazatetracyclo[7.
4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-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 "(9-acetyloxy-4-methanoyl-8-oxidanylidene-14-oxa-1,11-diaza
tetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-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
(9-acetoxy-4-formyl-8-keto-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetr
adeca-2(7),3,5-trien-6-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/C16H14N2O7/c1-7(20)23-12-4-9(6-19)3-11-13(12)15(2
2)16(24-8(2)21)14-10(17-14)5-18(11)25-16/h3-4,6,10,14,17H,5H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QBRMMWSWIWHVRO-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 { -0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "346.08010079"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H14N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "346.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)OC1=CC(=CC2=C1C(=O)C3(C4C(N4)CN2O3)OC(=O)C)C=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)OC1=CC(=CC2=C1C(=O)C3(C4C(N4)CN2O3)OC(=O)C)C=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 { 121, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "346.08010079"
}
},
count {
heavy-atom 25,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}