PC-Compounds ::= {
{
id {
id cid 1275910
},
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 {
br,
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
6,
7,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
16,
16,
18,
18,
20,
20,
21,
21,
24,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
19,
8,
12,
17,
22,
26,
23,
27,
22,
23,
15,
10,
11,
17,
12,
15,
14,
18,
13,
16,
20,
22,
23,
28,
19,
17,
21,
19,
29,
24,
30,
25,
31,
25,
32,
33,
34,
35,
36,
37,
38,
39
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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 {
{ 28576, 10, -4 },
{ 60226, 10, -4 },
{ 67297, 10, -4 },
{ 29827, 10, -4 },
{ 46171, 10, -4 },
{ 26623, 10, -4 },
{ 59309, 10, -4 },
{ 5029, 10, -3 },
{ 55217, 10, -4 },
{ 55217, 10, -4 },
{ 46277, 10, -4 },
{ 63877, 10, -4 },
{ 72537, 10, -4 },
{ 42966, 10, -4 },
{ 46277, 10, -4 },
{ 72537, 10, -4 },
{ 63877, 10, -4 },
{ 37217, 10, -4 },
{ 37217, 10, -4 },
{ 81477, 10, -4 },
{ 81477, 10, -4 },
{ 33139, 10, -4 },
{ 49482, 10, -4 },
{ 90537, 10, -4 },
{ 90537, 10, -4 },
{ 2, 10, 0 },
{ 52687, 10, -4 },
{ 49059, 10, -4 },
{ 31859, 10, -4 },
{ 81405, 10, -4 },
{ 81405, 10, -4 },
{ 95895, 10, -4 },
{ 95895, 10, -4 },
{ 21147, 10, -4 },
{ 13907, 10, -4 },
{ 18853, 10, -4 },
{ 5739, 10, -3 },
{ 56727, 10, -4 },
{ 47984, 10, -4 }
},
y {
{ -22717, 10, -4 },
{ -31718, 10, -4 },
{ 6922, 10, -4 },
{ 18593, 10, -4 },
{ 24329, 10, -4 },
{ 1572, 10, -4 },
{ 13042, 10, -4 },
{ -31914, 10, -4 },
{ -7475, 10, -4 },
{ -17475, 10, -4 },
{ -2129, 10, -4 },
{ -22475, 10, -4 },
{ -17475, 10, -4 },
{ 7307, 10, -4 },
{ -22822, 10, -4 },
{ -7475, 10, -4 },
{ -2475, 10, -4 },
{ -7267, 10, -4 },
{ -17684, 10, -4 },
{ -22822, 10, -4 },
{ -2129, 10, -4 },
{ 9157, 10, -4 },
{ 14893, 10, -4 },
{ -17684, 10, -4 },
{ -7267, 10, -4 },
{ 20444, 10, -4 },
{ 31914, 10, -4 },
{ 616, 10, -3 },
{ -4146, 10, -4 },
{ -29021, 10, -4 },
{ 4071, 10, -4 },
{ -20804, 10, -4 },
{ -4146, 10, -4 },
{ 26536, 10, -4 },
{ 21591, 10, -4 },
{ 1435, 10, -3 },
{ 27874, 10, -4 },
{ 36617, 10, -4 },
{ 35954, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
8,
9,
9,
10,
10,
11,
13,
13,
15,
16,
18,
20,
21,
24
},
aid2 {
8,
12,
15,
10,
11,
12,
15,
18,
16,
20,
19,
21,
19,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 626, 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 7
},
{
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 0
},
{
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 '00000371C07A38000010000000000000000000000001600000003060
C0000000000058C1F400001E0044000001AD0C819E0232CCF0100400A903A4F24A008200002420
04289821244CFA0826BE88959380318067E01908CBD79FCEF0AE8A00025000120008940006A000
340010000000000000'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 "dimethyl
2-(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,
4,6,9,11,13-heptaen-10-yl)propanedioate"
},
{
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 "2-(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,1
6]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)propanedioic acid dimethyl 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 "dimethyl
2-(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16
SUP>]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)propanedioate"
},
{
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 "dimethyl
2-(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,
4,6,9,11,13-heptaen-10-yl)propanedioate"
},
{
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 "dimethyl
2-(12-bromanyl-8-oxidanylidene-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexa
deca-1(16),2,4,6,9,11,13-heptaen-10-yl)propanedioate"
},
{
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 "2-(12-bromo-8-keto-15-oxa-14-azatetracyclo[7.6.1.02,7.013,
16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)malonic acid dimethyl 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/C19H12BrNO6/c1-25-18(23)13(19(24)26-2)10-7-11(20)
15-14-12(10)16(22)8-5-3-4-6-9(8)17(14)27-21-15/h3-7,13H,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SWWPLEYBHQTTBQ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.98480"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H12BrNO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "430.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C(C1=C2C3=C(C4=CC=CC=C4C2=O)ON=C3C(=C1)Br)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C(C1=C2C3=C(C4=CC=CC=C4C2=O)ON=C3C(=C1)Br)C(=O)OC"
},
{
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 { 957, 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 "428.98480"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}