PC-Compounds ::= {
{
id {
id cid 46903037
},
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,
46,
47,
48,
49,
50,
51,
52,
53
},
element {
br,
br,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
11,
11,
11,
12,
12,
13,
13,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30
},
aid2 {
20,
31,
10,
14,
9,
10,
13,
14,
23,
44,
8,
9,
12,
32,
10,
11,
33,
34,
35,
14,
36,
37,
15,
16,
17,
38,
39,
18,
40,
19,
41,
21,
22,
20,
42,
20,
43,
24,
45,
25,
46,
27,
28,
26,
47,
26,
48,
49,
29,
50,
30,
51,
31,
52,
31,
53
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 12,
bottom 9,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 10,
below 33,
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,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 84268, 10, -4 },
{ 2, 10, 0 },
{ 73391, 10, -4 },
{ 61316, 10, -4 },
{ 89268, 10, -4 },
{ 49726, 10, -4 },
{ 84268, 10, -4 },
{ 76178, 10, -4 },
{ 92359, 10, -4 },
{ 79268, 10, -4 },
{ 66668, 10, -4 },
{ 84268, 10, -4 },
{ 95146, 10, -4 },
{ 59236, 10, -4 },
{ 92929, 10, -4 },
{ 75608, 10, -4 },
{ 105092, 10, -4 },
{ 92929, 10, -4 },
{ 75608, 10, -4 },
{ 84268, 10, -4 },
{ 110969, 10, -4 },
{ 109159, 10, -4 },
{ 42294, 10, -4 },
{ 120915, 10, -4 },
{ 119104, 10, -4 },
{ 124982, 10, -4 },
{ 32784, 10, -4 },
{ 44374, 10, -4 },
{ 25352, 10, -4 },
{ 36942, 10, -4 },
{ 27431, 10, -4 },
{ 89793, 10, -4 },
{ 71794, 10, -4 },
{ 95459, 10, -4 },
{ 98023, 10, -4 },
{ 61782, 10, -4 },
{ 69578, 10, -4 },
{ 96855, 10, -4 },
{ 89574, 10, -4 },
{ 98298, 10, -4 },
{ 70239, 10, -4 },
{ 98298, 10, -4 },
{ 70239, 10, -4 },
{ 48437, 10, -4 },
{ 108448, 10, -4 },
{ 105515, 10, -4 },
{ 124559, 10, -4 },
{ 121626, 10, -4 },
{ 131148, 10, -4 },
{ 31495, 10, -4 },
{ 5027, 10, -3 },
{ 19456, 10, -4 },
{ 38231, 10, -4 }
},
y {
{ -36577, 10, -4 },
{ 36577, 10, -4 },
{ 26902, 10, -4 },
{ 22683, 10, -4 },
{ 18811, 10, -4 },
{ 9812, 10, -4 },
{ 3423, 10, -4 },
{ 9301, 10, -4 },
{ 9301, 10, -4 },
{ 18811, 10, -4 },
{ 6211, 10, -4 },
{ -6577, 10, -4 },
{ 26902, 10, -4 },
{ 12902, 10, -4 },
{ -11577, 10, -4 },
{ -11577, 10, -4 },
{ 25856, 10, -4 },
{ -21577, 10, -4 },
{ -21577, 10, -4 },
{ -26577, 10, -4 },
{ 33946, 10, -4 },
{ 16721, 10, -4 },
{ 16503, 10, -4 },
{ 32901, 10, -4 },
{ 15676, 10, -4 },
{ 23766, 10, -4 },
{ 13413, 10, -4 },
{ 26285, 10, -4 },
{ 20104, 10, -4 },
{ 32976, 10, -4 },
{ 29886, 10, -4 },
{ 608, 10, -4 },
{ 13685, 10, -4 },
{ 3931, 10, -4 },
{ 11823, 10, -4 },
{ 2394, 10, -4 },
{ 736, 10, -4 },
{ 32861, 10, -4 },
{ 2962, 10, -3 },
{ -8477, 10, -4 },
{ -8477, 10, -4 },
{ -24677, 10, -4 },
{ -24677, 10, -4 },
{ 3747, 10, -4 },
{ 3961, 10, -3 },
{ 11705, 10, -4 },
{ 37917, 10, -4 },
{ 10012, 10, -4 },
{ 23118, 10, -4 },
{ 7348, 10, -4 },
{ 282, 10, -2 },
{ 18188, 10, -4 },
{ 3904, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
12,
12,
15,
16,
17,
17,
18,
19,
21,
22,
23,
23,
24,
25,
27,
28,
29,
30
},
aid2 {
12,
11,
15,
16,
18,
19,
21,
22,
20,
20,
24,
25,
27,
28,
26,
26,
29,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 609, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07B30000018000000000000000000000001600000003060
C0000000000000015000001E0050000001AD08C1980430C083C000008802255250008200002102
040888010864A8082032C09191842008609600C8CA171D89C08E82002000000000000400400000
000000000000000000'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 "2-[(3R,4S)-1-benzyl-4-(4-bromophenyl)-2-oxo-pyrrolidin-3-y
l]-N-(4-bromophenyl)acetamide"
},
{
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 "N-(4-bromophenyl)-2-[(3R,4S)-4-(4-bromophenyl)-2-oxo-1-(ph
enylmethyl)-3-pyrrolidinyl]acetamide"
},
{
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 "2-[(3R,4S)-1-benzyl-4-(4-bromophenyl)-2-oxop
yrrolidin-3-yl]-N-(4-bromophenyl)acetamide"
},
{
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 "2-[(3R,4S)-1-benzyl-4-(4-bromophenyl)-2-oxopyrrolidin-3-yl
]-N-(4-bromophenyl)acetamide"
},
{
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 "N-(4-bromophenyl)-2-[(3R,4S)-4-(4-bromophenyl)-2-oxidanyli
dene-1-(phenylmethyl)pyrrolidin-3-yl]ethanamide"
},
{
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-[(3R,4S)-1-benzyl-4-(4-bromophenyl)-2-keto-pyrrolidin-3-
yl]-N-(4-bromophenyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H22Br2N2O2/c26-19-8-6-18(7-9-19)23-16-29(15-17
-4-2-1-3-5-17)25(31)22(23)14-24(30)28-21-12-10-20(27)11-13-21/h1-13,22-23H,14-
16H2,(H,28,30)/t22-,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YBIWTMVZCVVRMG-DHIUTWEWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 49, 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 "542.00275"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H22Br2N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "542.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(C(=O)N1CC2=CC=CC=C2)CC(=O)NC3=CC=C(C=C3)Br)C4=CC=C(C
=C4)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@@H]([C@H](C(=O)N1CC2=CC=CC=C2)CC(=O)NC3=CC=C(C=C3)Br)
C4=CC=C(C=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 "2021.05.07"
},
value fval { 494, 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 "540.00480"
}
},
count {
heavy-atom 31,
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
}
}
}