PC-Compounds ::= {
{
id {
id cid 15519735
},
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
},
element {
br,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
14,
14
},
aid2 {
15,
13,
8,
11,
13,
9,
10,
26,
7,
8,
9,
16,
7,
10,
11,
17,
18,
19,
20,
21,
22,
23,
24,
25,
12,
14,
27,
15,
15,
28
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 5,
above 7,
top 9,
bottom 8,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 7,
top 11,
bottom 10,
below 17,
parity counterclockwise,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 21586, 10, -4 },
{ 39243, 10, -4 },
{ 80232, 10, -4 },
{ 62332, 10, -4 },
{ 59744, 10, -4 },
{ 54966, 10, -4 },
{ 41999, 10, -4 },
{ 76648, 10, -4 },
{ 7246, 10, -3 },
{ 47533, 10, -4 },
{ 46967, 10, -4 },
{ 29812, 10, -4 },
{ 3764, 10, -3 },
{ 29005, 10, -4 },
{ 64532, 10, -4 },
{ 57543, 10, -4 },
{ 58144, 10, -4 },
{ 48834, 10, -4 },
{ 41949, 10, -4 },
{ 35856, 10, -4 },
{ 82726, 10, -4 },
{ 76458, 10, -4 },
{ 68615, 10, -4 },
{ 7687, 10, -3 },
{ 8622, 10, -3 },
{ 52147, 10, -4 },
{ 37232, 10, -4 }
},
y {
{ -20115, 10, -4 },
{ 307, 10, -4 },
{ -96, 10, -3 },
{ 452, 10, -4 },
{ 11764, 10, -4 },
{ 2105, 10, -4 },
{ 21591, 10, -4 },
{ 8653, 10, -4 },
{ 9788, 10, -4 },
{ -5841, 10, -4 },
{ -6551, 10, -4 },
{ -16952, 10, -4 },
{ -5381, 10, -4 },
{ -21591, 10, -4 },
{ -15766, 10, -4 },
{ 19975, 10, -4 },
{ -6105, 10, -4 },
{ 26914, 10, -4 },
{ 2251, 10, -3 },
{ 14853, 10, -4 },
{ 9491, 10, -4 },
{ 11011, 10, -4 },
{ 15985, 10, -4 },
{ -10705, 10, -4 },
{ -102, 10, -2 },
{ -1153, 10, -4 },
{ -2036, 10, -3 },
{ -27777, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
6,
11,
12,
13,
14
},
aid2 {
11,
13,
16,
17,
12,
14,
15,
15
}
}
}
}
}
},
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 { 375, 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 2
},
{
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 0
},
{
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 '00000371C07320000010000000000000000000000000000000002C58
80000000160000800000001E00500000018D08C18004000003C000008800255250008000002002
0000088008004828000200C1000400000096008881821000000C00000000000000000000000000
000000000000000000'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 "(1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-
dien-6-one"
},
{
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 "(1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-
dien-6-one"
},
{
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 "(1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one"
},
{
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 "(1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-
dien-6-one"
},
{
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 "(1R,9S)-5-bromanyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2
,4-dien-6-one"
},
{
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 "(1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-
dien-6-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C11H13BrN2O/c12-9-1-2-10-8-3-7(4-13-5-8)6-14(10)1
1(9)15/h1-2,7-8,13H,3-6H2/t7-,8+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DWDCLEHDNICBMI-JGVFFNPUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 11, 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 "268.02113"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H13BrN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "269.14"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2CNCC1C3=CC=C(C(=O)N3C2)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@H]2CNC[C@@H]1C3=CC=C(C(=O)N3C2)Br"
},
{
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 { 323, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "268.02113"
}
},
count {
heavy-atom 15,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 3
}
}
}