PC-Compounds ::= {
{
id {
id cid 44392243
},
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
},
element {
br,
o,
o,
n,
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,
2,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
21,
21
},
aid2 {
20,
13,
14,
13,
14,
15,
6,
7,
13,
22,
8,
14,
23,
9,
11,
24,
10,
12,
25,
10,
26,
27,
28,
29,
12,
30,
31,
16,
17,
18,
32,
19,
33,
20,
21,
20,
34,
35,
36,
37
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 13,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 14,
bottom 8,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 9,
bottom 11,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 10,
bottom 12,
below 25,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 66156, 10, -4 },
{ 54149, 10, -4 },
{ 57588, 10, -4 },
{ 73674, 10, -4 },
{ 70253, 10, -4 },
{ 87401, 10, -4 },
{ 89989, 10, -4 },
{ 10139, 10, -3 },
{ 103978, 10, -4 },
{ 77623, 10, -4 },
{ 86283, 10, -4 },
{ 65824, 10, -4 },
{ 6032, 10, -3 },
{ 48191, 10, -4 },
{ 4053, 10, -3 },
{ 46454, 10, -4 },
{ 31133, 10, -4 },
{ 37057, 10, -4 },
{ 29397, 10, -4 },
{ 23473, 10, -4 },
{ 76581, 10, -4 },
{ 67346, 10, -4 },
{ 91455, 10, -4 },
{ 94546, 10, -4 },
{ 99441, 10, -4 },
{ 10733, 10, -3 },
{ 109918, 10, -4 },
{ 105927, 10, -4 },
{ 71658, 10, -4 },
{ 88637, 10, -4 },
{ 41607, 10, -4 },
{ 51204, 10, -4 },
{ 35981, 10, -4 },
{ 27458, 10, -4 },
{ 18724, 10, -4 },
{ 19488, 10, -4 }
},
y {
{ -20136, 10, -4 },
{ -22016, 10, -4 },
{ 10972, 10, -4 },
{ -6456, 10, -4 },
{ -5922, 10, -4 },
{ 3475, 10, -4 },
{ -2, 10, -4 },
{ 9658, 10, -4 },
{ -509, 10, -3 },
{ 457, 10, -3 },
{ 18144, 10, -4 },
{ 23144, 10, -4 },
{ -12022, 10, -4 },
{ 3102, 10, -4 },
{ -9876, 10, -4 },
{ -3448, 10, -4 },
{ -19724, 10, -4 },
{ -6868, 10, -4 },
{ -23144, 10, -4 },
{ -16716, 10, -4 },
{ -44, 10, -3 },
{ -13909, 10, -4 },
{ 11463, 10, -4 },
{ 4689, 10, -4 },
{ 13861, 10, -4 },
{ -10975, 10, -4 },
{ -6867, 10, -4 },
{ 2792, 10, -4 },
{ 10455, 10, -4 },
{ 19836, 10, -4 },
{ 2888, 10, -3 },
{ 2658, 10, -4 },
{ -23709, 10, -4 },
{ -2925, 10, -3 },
{ 4309, 10, -4 },
{ 3545, 10, -4 },
{ -519, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
8,
15,
15,
16,
17,
18,
19
},
aid2 {
22,
23,
9,
10,
16,
17,
18,
19,
20,
20
}
}
}
}
}
},
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 { 485, 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 0
},
{
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 '00000371E07A30000010000000000000000000000001600000003060
81000000000058010000001E0040000001AD0881980032C0830000008802255250008200002102
040888010064A8082032C09191842008608420C8CA171D88C08E80002040000080008000448000
210000000000000000'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 "(2R,6S)-4-(4-bromo-3-methyl-phenyl)-4-azatricyclo[5.2.2.02
,6]undec-8-ene-3,5-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 "(2R,6S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.2.02,
6]undec-8-ene-3,5-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 "(2R,6S)-4-(4-bromo-3-methylphenyl)-4-azatric
yclo[5.2.2.02,6]undec-8-ene-3,5-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 "(2R,6S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.2.02,
6]undec-8-ene-3,5-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 "(2R,6S)-4-(4-bromanyl-3-methyl-phenyl)-4-azatricyclo[5.2.2
.02,6]undec-8-ene-3,5-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 "(2R,6S)-4-(4-bromo-3-methyl-phenyl)-4-azatricyclo[5.2.2.02
,6]undec-8-ene-3,5-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/C17H16BrNO2/c1-9-8-12(6-7-13(9)18)19-16(20)14-10-
2-3-11(5-4-10)15(14)17(19)21/h2-3,6-8,10-11,14-15H,4-5H2,1H3/t10?,11?,14-,15+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UZDGOIDIOAIBMA-JSHBZLHNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "345.03644"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H16BrNO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "346.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C=CC(=C1)N2C(=O)C3C4CCC(C3C2=O)C=C4)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C=CC(=C1)N2C(=O)[C@@H]3[C@H](C2=O)C4CCC3C=C4)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 { 374, 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 "345.03644"
}
},
count {
heavy-atom 21,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}