PC-Compounds ::= {
{
id {
id cid 54477
},
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,
43,
44,
45
},
element {
br,
o,
o,
o,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
17,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
18,
14,
16,
21,
17,
22,
7,
10,
12,
11,
14,
34,
8,
11,
23,
9,
24,
25,
10,
26,
27,
28,
29,
30,
31,
13,
32,
33,
35,
36,
37,
15,
16,
17,
18,
19,
20,
20,
38,
39,
40,
41,
42,
43,
44,
45
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 8,
bottom 11,
below 23,
parity clockwise,
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,
43,
44,
45
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 64347, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 72437, 10, -4 },
{ 79128, 10, -4 },
{ 74128, 10, -4 },
{ 54641, 10, -4 },
{ 56915, 10, -4 },
{ 58994, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 58102, 10, -4 },
{ 69337, 10, -4 },
{ 77453, 10, -4 },
{ 83277, 10, -4 },
{ 84144, 10, -4 },
{ 79792, 10, -4 },
{ 72212, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 51167, 10, -4 },
{ 5363, 10, -3 },
{ 6001, 10, -3 },
{ 65059, 10, -4 },
{ 60283, 10, -4 },
{ 5293, 10, -3 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 }
},
y {
{ -38209, 10, -4 },
{ -3209, 10, -4 },
{ -18209, 10, -4 },
{ -18209, 10, -4 },
{ 21736, 10, -4 },
{ -3209, 10, -4 },
{ 11791, 10, -4 },
{ 7724, 10, -4 },
{ 15155, 10, -4 },
{ 23815, 10, -4 },
{ 6791, 10, -4 },
{ 28428, 10, -4 },
{ 38209, 10, -4 },
{ -8209, 10, -4 },
{ -18209, 10, -4 },
{ -23209, 10, -4 },
{ -23209, 10, -4 },
{ -33209, 10, -4 },
{ -33209, 10, -4 },
{ -38209, 10, -4 },
{ -23209, 10, -4 },
{ -23209, 10, -4 },
{ 15168, 10, -4 },
{ 2354, 10, -4 },
{ 4079, 10, -4 },
{ 10548, 10, -4 },
{ 18799, 10, -4 },
{ 26337, 10, -4 },
{ 29712, 10, -4 },
{ 12617, 10, -4 },
{ 5714, 10, -4 },
{ 3075, 10, -3 },
{ 2317, 10, -3 },
{ -6309, 10, -4 },
{ 3692, 10, -3 },
{ 44274, 10, -4 },
{ 39498, 10, -4 },
{ -36309, 10, -4 },
{ -44409, 10, -4 },
{ -1784, 10, -3 },
{ -26309, 10, -4 },
{ -28578, 10, -4 },
{ -28578, 10, -4 },
{ -26309, 10, -4 },
{ -1784, 10, -3 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
15,
15,
16,
17,
18,
19
},
aid2 {
11,
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 { 369, 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 4
},
{
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 6
},
{
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 '00000371E07B30000010000000000000000000000001600000003000
00000000000000010000001E0050000001AC2CC19806320683C004008802215210008208002420
040888810E0CE80C673684B41B94316867F61588AB1798E82C8E00100018000804000020003000
100800000000000000'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 "3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimeth
oxy-benzamide"
},
{
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 "3-bromo-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2,6-dimeth
oxybenzamide"
},
{
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 "3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]meth
yl]-2,6-dimethoxybenzamide"
},
{
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 "3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimeth
oxybenzamide"
},
{
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 "3-bromanyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dim
ethoxy-benzamide"
},
{
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 "3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimeth
oxy-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-1
3(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GUJRSXAPGDDABA-NSHDSACASA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 21, 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 "370.08921"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H23BrN2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "371.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN1CCCC1CNC(=O)C2=C(C=CC(=C2OC)Br)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OC)Br)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 508, 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 "370.08921"
}
},
count {
heavy-atom 22,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}