PC-Compounds ::= {
{
id {
id cid 56588566
},
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
},
element {
br,
o,
o,
o,
n,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
7,
8,
8,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
20,
22,
23,
23,
23
},
aid2 {
17,
9,
13,
21,
23,
21,
6,
10,
11,
7,
15,
9,
10,
12,
24,
14,
25,
15,
13,
26,
27,
28,
29,
30,
31,
32,
17,
18,
16,
21,
33,
34,
19,
20,
35,
22,
36,
22,
37,
38,
39,
40,
41
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 12,
bottom 10,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 14,
bottom 8,
below 25,
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,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41
},
conformers {
{
x {
{ 49687, 10, -4 },
{ 37904, 10, -4 },
{ 85415, 10, -4 },
{ 88902, 10, -4 },
{ 59785, 10, -4 },
{ 69232, 10, -4 },
{ 75108, 10, -4 },
{ 52048, 10, -4 },
{ 42287, 10, -4 },
{ 59835, 10, -4 },
{ 51936, 10, -4 },
{ 54321, 10, -4 },
{ 42197, 10, -4 },
{ 36092, 10, -4 },
{ 69312, 10, -4 },
{ 72466, 10, -4 },
{ 39791, 10, -4 },
{ 26196, 10, -4 },
{ 33595, 10, -4 },
{ 2, 10, 0 },
{ 82261, 10, -4 },
{ 237, 10, -2 },
{ 9521, 10, -3 },
{ 47685, 10, -4 },
{ 36123, 10, -4 },
{ 49218, 10, -4 },
{ 56764, 10, -4 },
{ 60359, 10, -4 },
{ 55731, 10, -4 },
{ 48284, 10, -4 },
{ 36146, 10, -4 },
{ 42166, 10, -4 },
{ 72291, 10, -4 },
{ 66332, 10, -4 },
{ 23902, 10, -4 },
{ 35889, 10, -4 },
{ 13865, 10, -4 },
{ 19858, 10, -4 },
{ 96459, 10, -4 },
{ 101283, 10, -4 },
{ 93962, 10, -4 }
},
y {
{ 16233, 10, -4 },
{ -11336, 10, -4 },
{ 17547, 10, -4 },
{ 582, 10, -4 },
{ -16445, 10, -4 },
{ -1954, 10, -3 },
{ -11522, 10, -4 },
{ -171, 10, -4 },
{ -2348, 10, -4 },
{ -6445, 10, -4 },
{ -22641, 10, -4 },
{ 9567, 10, -4 },
{ -20367, 10, -4 },
{ 5501, 10, -4 },
{ -3445, 10, -4 },
{ 6044, 10, -4 },
{ 14792, 10, -4 },
{ 406, 10, -3 },
{ 22641, 10, -4 },
{ 1191, 10, -3 },
{ 8058, 10, -4 },
{ 212, 10, -2 },
{ 19561, 10, -4 },
{ 4234, 10, -4 },
{ -3011, 10, -4 },
{ -28213, 10, -4 },
{ -26531, 10, -4 },
{ 8157, 10, -4 },
{ 15604, 10, -4 },
{ 10976, 10, -4 },
{ -21717, 10, -4 },
{ -26567, 10, -4 },
{ 12242, 10, -4 },
{ 6949, 10, -4 },
{ -17, 10, -2 },
{ 28401, 10, -4 },
{ 11016, 10, -4 },
{ 26066, 10, -4 },
{ 13488, 10, -4 },
{ 20809, 10, -4 },
{ 25634, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
7,
8,
9,
10,
14,
14,
17,
18,
19,
20
},
aid2 {
6,
10,
7,
15,
12,
14,
15,
17,
18,
19,
20,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.01.05"
},
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 { 425, 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 5
},
{
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 4
},
{
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 '00000371E07B30000010000000000000000000000001600000003000
00000580000000B1C000001E0048000001AD1CE19E06328892080400AA0324F24C000204042190
0418D8013858A80A663AC0B51897300026C001D8EA17BCC8F08E00000000000080000000000000
010000000000000000'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 "methyl
2-[(4S,5R)-5-(2-bromophenyl)-4-methyl-4,5,7,8-tetrahydrotriazolo[1,5-d][1,4]o
xazepin-3-yl]acetate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(4S,5R)-5-(2-bromophenyl)-4-methyl-4,5,7,8-tetrahydrotr
iazolo[1,5-d][1,4]oxazepin-3-yl]acetic acid 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 "methyl
2-[(4S,5R)-5-(2-bromophenyl)-4-methyl-4,5,7,8-tetrahydrotriazol
o[1,5-d][1,4]oxazepin-3-yl]acetate"
},
{
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 "methyl
2-[(4S,5R)-5-(2-bromophenyl)-4-methyl-4,5,7,8-tetrahydrotriazolo[1,5-d][1,4]o
xazepin-3-yl]acetate"
},
{
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 "methyl
2-[(4S,5R)-5-(2-bromophenyl)-4-methyl-4,5,7,8-tetrahydro-[1,2,3]triazolo[1,5-
d][1,4]oxazepin-3-yl]ethanoate"
},
{
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-[(4S,5R)-5-(2-bromophenyl)-4-methyl-4,5,7,8-tetrahydrotr
iazolo[1,5-d][1,4]oxazepin-3-yl]acetic acid 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/C16H18BrN3O3/c1-10-15-13(9-14(21)22-2)18-19-20(15
)7-8-23-16(10)11-5-3-4-6-12(11)17/h3-6,10,16H,7-9H2,1-2H3/t10-,16+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KJRCJRSCHYTGLO-MGPLVRAMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "379.05315"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H18BrN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "380.24"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(OCCN2C1=C(N=N2)CC(=O)OC)C3=CC=CC=C3Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1[C@@H](OCCN2C1=C(N=N2)CC(=O)OC)C3=CC=CC=C3Br"
},
{
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 { 662, 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 "379.05315"
}
},
count {
heavy-atom 23,
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 -1
}
}
}