PC-Compounds ::= {
{
id {
id cid 46902967
},
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
},
element {
br,
o,
o,
n,
n,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
12,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26
},
aid2 {
27,
11,
15,
9,
11,
14,
15,
20,
43,
19,
22,
8,
9,
10,
28,
11,
12,
29,
30,
31,
13,
32,
33,
15,
34,
35,
16,
36,
37,
17,
38,
39,
40,
41,
42,
18,
19,
21,
44,
45,
23,
24,
22,
46,
47,
25,
48,
26,
49,
27,
50,
27,
51
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
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,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 9,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 11,
below 29,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 39595, 10, -4 },
{ 45981, 10, -4 },
{ 56808, 10, -4 },
{ 2866, 10, -3 },
{ 84833, 10, -4 },
{ 55116, 10, -4 },
{ 45981, 10, -4 },
{ 61808, 10, -4 },
{ 57195, 10, -4 },
{ 47026, 10, -4 },
{ 3732, 10, -3 },
{ 66706, 10, -4 },
{ 60875, 10, -4 },
{ 3732, 10, -3 },
{ 68785, 10, -4 },
{ 7082, 10, -3 },
{ 76698, 10, -4 },
{ 74888, 10, -4 },
{ 2866, 10, -3 },
{ 86643, 10, -4 },
{ 9071, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 50298, 10, -4 },
{ 40781, 10, -4 },
{ 65956, 10, -4 },
{ 66823, 10, -4 },
{ 50999, 10, -4 },
{ 56332, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 72902, 10, -4 },
{ 67569, 10, -4 },
{ 61307, 10, -4 },
{ 54859, 10, -4 },
{ 6272, 10, -3 },
{ 70074, 10, -4 },
{ 7485, 10, -3 },
{ 23291, 10, -4 },
{ 74176, 10, -4 },
{ 71243, 10, -4 },
{ 90287, 10, -4 },
{ 96877, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -46193, 10, -4 },
{ 30444, 10, -4 },
{ -6193, 10, -4 },
{ 25831, 10, -4 },
{ -6193, 10, -4 },
{ 46193, 10, -4 },
{ 974, 10, -3 },
{ 13807, 10, -4 },
{ 17171, 10, -4 },
{ -42, 10, -4 },
{ 23752, 10, -4 },
{ 8807, 10, -4 },
{ -3132, 10, -4 },
{ 34967, 10, -4 },
{ -1193, 10, -4 },
{ -12913, 10, -4 },
{ 36012, 10, -4 },
{ 27922, 10, -4 },
{ 45148, 10, -4 },
{ -16193, 10, -4 },
{ 28967, 10, -4 },
{ 38103, 10, -4 },
{ -21193, 10, -4 },
{ -21193, 10, -4 },
{ -31193, 10, -4 },
{ -31193, 10, -4 },
{ -36193, 10, -4 },
{ 5838, 10, -4 },
{ 17184, 10, -4 },
{ 12564, 10, -4 },
{ 20815, 10, -4 },
{ -258, 10, -4 },
{ -6181, 10, -4 },
{ 14633, 10, -4 },
{ 773, 10, -3 },
{ -2916, 10, -4 },
{ 3008, 10, -4 },
{ 41152, 10, -4 },
{ 36467, 10, -4 },
{ -14202, 10, -4 },
{ -18978, 10, -4 },
{ -11624, 10, -4 },
{ -3093, 10, -4 },
{ 22258, 10, -4 },
{ 50164, 10, -4 },
{ 23951, 10, -4 },
{ 38751, 10, -4 },
{ -18093, 10, -4 },
{ -18093, 10, -4 },
{ -34293, 10, -4 },
{ -34293, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
17,
17,
18,
20,
20,
21,
23,
24,
25,
26
},
aid2 {
19,
22,
10,
12,
18,
19,
21,
23,
24,
22,
25,
26,
27,
27
}
}
}
}
}
},
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 { 508, 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 3
},
{
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 7
},
{
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 '00000371E07B30000010000000000000000000000001600000003C40
0000000000000001C000001E0050000001AD08C19A043EC093C81000A802357754008280203102
2408D8213864B80820F2C0D191842008609600C8CA171D89008E80002000000000000000400000
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 "N-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(3-pyridylme
thyl)pyrrolidin-3-yl]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,4R)-2-oxo-4-propyl-1-(3-pyridinyl
methyl)-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 "N-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-
propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]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 "N-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(pyridin-3-y
lmethyl)pyrrolidin-3-yl]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,4R)-2-oxidanylidene-4-propyl-1-(p
yridin-3-ylmethyl)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 "N-(4-bromophenyl)-2-[(3R,4R)-2-keto-4-propyl-1-(3-pyridylm
ethyl)pyrrolidin-3-yl]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/C21H24BrN3O2/c1-2-4-16-14-25(13-15-5-3-10-23-12-1
5)21(27)19(16)11-20(26)24-18-8-6-17(22)7-9-18/h3,5-10,12,16,19H,2,4,11,13-14H2
,1H3,(H,24,26)/t16-,19+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZTZQJSHNMZMNTG-QFBILLFUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "429.10519"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H24BrN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "430.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1CN(C(=O)C1CC(=O)NC2=CC=C(C=C2)Br)CC3=CN=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC[C@H]1CN(C(=O)[C@@H]1CC(=O)NC2=CC=C(C=C2)Br)CC3=CN=CC=C3"
},
{
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 { 623, 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 "429.10519"
}
},
count {
heavy-atom 27,
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
}
}
}