PC-Compounds ::= {
{
id {
id cid 59035279
},
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
},
element {
ac,
ac,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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
},
charge {
{
aid 9,
value -1
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
22,
23,
25,
26,
26,
26
},
aid2 {
9,
4,
10,
14,
14,
32,
19,
24,
20,
26,
24,
25,
12,
13,
15,
18,
24,
41,
42,
13,
14,
27,
15,
28,
16,
29,
30,
17,
19,
31,
18,
20,
21,
33,
34,
22,
23,
35,
23,
36,
25,
37,
38,
39,
40
},
order {
complex,
complex,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 9,
top 13,
bottom 14,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 12,
bottom 15,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 4,
bottom 12,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 17,
bottom 19,
below 31,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 51276, 10, -4 },
{ 42015, 10, -4 },
{ 44205, 10, -4 },
{ 68943, 10, -4 },
{ 81018, 10, -4 },
{ 6108, 10, -3 },
{ 96574, 10, -4 },
{ 25592, 10, -4 },
{ 49381, 10, -4 },
{ 78377, 10, -4 },
{ 34583, 10, -4 },
{ 26292, 10, -4 },
{ 46793, 10, -4 },
{ 29049, 10, -4 },
{ 5951, 10, -3 },
{ 67281, 10, -4 },
{ 63698, 10, -4 },
{ 60033, 10, -4 },
{ 77543, 10, -4 },
{ 70127, 10, -4 },
{ 8416, 10, -3 },
{ 80428, 10, -4 },
{ 69467, 10, -4 },
{ 86691, 10, -4 },
{ 90877, 10, -4 },
{ 37746, 10, -4 },
{ 20187, 10, -4 },
{ 28998, 10, -4 },
{ 22906, 10, -4 },
{ 65174, 10, -4 },
{ 3982, 10, -3 },
{ 53879, 10, -4 },
{ 5822, 10, -3 },
{ 67838, 10, -4 },
{ 9028, 10, -3 },
{ 84446, 10, -4 },
{ 89836, 10, -4 },
{ 96989, 10, -4 },
{ 91917, 10, -4 },
{ 78701, 10, -4 },
{ 83576, 10, -4 }
},
y {
{ -13691, 10, -4 },
{ -9087, 10, -4 },
{ 27129, 10, -4 },
{ -2016, 10, -4 },
{ -14829, 10, -4 },
{ -5174, 10, -4 },
{ -30262, 10, -4 },
{ 28241, 10, -4 },
{ -5401, 10, -4 },
{ 17303, 10, -4 },
{ -29355, 10, -4 },
{ -1013, 10, -4 },
{ 4579, 10, -4 },
{ 7644, 10, -4 },
{ 14192, 10, -4 },
{ -303, 10, -4 },
{ 5991, 10, -4 },
{ 15326, 10, -4 },
{ -10289, 10, -4 },
{ 4203, 10, -4 },
{ 23521, 10, -4 },
{ 12247, 10, -4 },
{ 21971, 10, -4 },
{ -24815, 10, -4 },
{ 29767, 10, -4 },
{ -6852, 10, -4 },
{ -6345, 10, -4 },
{ 5656, 10, -4 },
{ 20391, 10, -4 },
{ 1503, 10, -3 },
{ -2824, 10, -4 },
{ -6399, 10, -4 },
{ -9533, 10, -4 },
{ -16218, 10, -4 },
{ 29284, 10, -4 },
{ 11253, 10, -4 },
{ 35547, 10, -4 },
{ -12965, 10, -4 },
{ -7893, 10, -4 },
{ -74, 10, -3 },
{ -35547, 10, -4 },
{ -25978, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
16,
17,
17,
18,
20,
21,
22
},
aid2 {
9,
15,
4,
19,
18,
20,
21,
22,
23,
23
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 558, 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 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 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 "2021.05.07"
},
value binary '00000371E07338000000000000000000000016000000000000003C58
80000580160000B10000001E00140800000D2CE1980632CE8250060088022C52D8008208002522
002088010E6CC90E6632C4F59B9C712867C019D8E987FED8F38EC0000142000A00008000028400
140000000000000000'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 "actinium;(4-formyl-9-hydroxy-6-methoxy-14-oxa-1-aza-11-aza
nidatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl carbamate"
},
{
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 "actinium;carbamic acid
(4-formyl-9-hydroxy-6-methoxy-14-oxa-1-aza-11-azanidatetracyclo[7.4.1.02,7.01
0,12]tetradeca-2(7),3,5-trien-8-yl)methyl ester"
},
{
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 "actinium;(4-formyl-9-hydroxy-6-methoxy-14-oxa-1-aza-11-aza
nidatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trie
n-8-yl)methyl carbamate"
},
{
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 "actinium;(4-formyl-9-hydroxy-6-methoxy-14-oxa-1-aza-11-aza
nidatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl carbamate"
},
{
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 "actinium;(4-methanoyl-6-methoxy-9-oxidanyl-14-oxa-1-aza-11
-azanidatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl
carbamate"
},
{
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 "actinium;carbamic acid
(4-formyl-9-hydroxy-6-methoxy-14-oxa-1-aza-11-azanidatetracyclo[7.4.1.02,7.01
0,12]tetradeca-2(7),3,5-trien-8-yl)methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H16N3O6.2Ac/c1-22-11-3-7(5-19)2-10-12(11)8(6-2
3-14(16)20)15(21)13-9(17-13)4-18(10)24-15;;/h2-3,5,8-9,13,21H,4,6H2,1H3,(H2,16
,20);;/q-1;;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ARFVYUYLGAUSPK-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "788.15941"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H16Ac2N3O6-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "788.36"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC2=C1C(C3(C4C([N-]4)CN2O3)O)COC(=O)N)C=O.[Ac].[A
c]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC2=C1C(C3(C4C([N-]4)CN2O3)O)COC(=O)N)C=O.[Ac].[A
c]"
},
{
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 { 112, 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 "788.15941"
}
},
count {
heavy-atom 26,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}