PC-Compounds ::= {
{
id {
id cid 51478161
},
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
},
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,
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,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27
},
aid2 {
28,
13,
20,
9,
11,
13,
12,
15,
38,
12,
16,
8,
9,
12,
29,
10,
30,
31,
32,
33,
11,
34,
35,
36,
37,
14,
17,
39,
40,
16,
18,
19,
20,
41,
42,
21,
43,
22,
44,
23,
22,
45,
46,
24,
25,
26,
47,
27,
48,
28,
49,
28,
50
},
order {
single,
double,
double,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 12,
bottom 9,
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
},
conformers {
{
x {
{ 127619, 10, -4 },
{ 77619, 10, -4 },
{ 112619, 10, -4 },
{ 77619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 52619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 97619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 107619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 112619, 10, -4 },
{ 107619, 10, -4 },
{ 122619, 10, -4 },
{ 112619, 10, -4 },
{ 127619, 10, -4 },
{ 122619, 10, -4 },
{ 58369, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 68695, 10, -4 },
{ 61793, 10, -4 },
{ 76542, 10, -4 },
{ 83445, 10, -4 },
{ 87368, 10, -4 },
{ 87368, 10, -4 },
{ 48709, 10, -4 },
{ 91542, 10, -4 },
{ 98445, 10, -4 },
{ 98695, 10, -4 },
{ 91793, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 101419, 10, -4 },
{ 125719, 10, -4 },
{ 109519, 10, -4 },
{ 133819, 10, -4 }
},
y {
{ 35311, 10, -4 },
{ 67, 10, -3 },
{ -799, 10, -3 },
{ -16651, 10, -4 },
{ -17264, 10, -4 },
{ -33358, 10, -4 },
{ -25311, 10, -4 },
{ -33971, 10, -4 },
{ -16651, 10, -4 },
{ -33971, 10, -4 },
{ -25311, 10, -4 },
{ -25311, 10, -4 },
{ -799, 10, -3 },
{ -799, 10, -3 },
{ -20311, 10, -4 },
{ -30311, 10, -4 },
{ 67, 10, -3 },
{ -15311, 10, -4 },
{ -35311, 10, -4 },
{ 67, 10, -3 },
{ -20311, 10, -4 },
{ -30311, 10, -4 },
{ 933, 10, -3 },
{ 1799, 10, -3 },
{ 933, 10, -3 },
{ 26651, 10, -4 },
{ 1799, 10, -3 },
{ 26651, 10, -4 },
{ -1795, 10, -3 },
{ -36092, 10, -4 },
{ -40077, 10, -4 },
{ -10545, 10, -4 },
{ -1453, 10, -3 },
{ -40077, 10, -4 },
{ -36092, 10, -4 },
{ -29296, 10, -4 },
{ -21326, 10, -4 },
{ -1137, 10, -3 },
{ -14096, 10, -4 },
{ -10111, 10, -4 },
{ 6776, 10, -4 },
{ 279, 10, -3 },
{ -9111, 10, -4 },
{ -41511, 10, -4 },
{ -17211, 10, -4 },
{ -33411, 10, -4 },
{ 1799, 10, -3 },
{ 3961, 10, -4 },
{ 3202, 10, -3 },
{ 1799, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
15,
15,
16,
18,
19,
21,
23,
23,
24,
25,
26,
27
},
aid2 {
12,
15,
12,
16,
29,
16,
18,
19,
21,
22,
22,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 564, 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 5
},
{
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 '00000371E07B30000010000000000000000000000001600000003C60
8000000000005801F400001E0050000001AD0CC19F0431D0B7C99000A803A772740082802DA512
A40999213874F88868B2C0DD91942108689602C8CBB71D88808E02000000000000200400000000
000040000000000000'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 "1-[(3R)-3-(1H-benzimidazol-2-yl)-1-piperidyl]-4-(4-bromoph
enyl)butane-1,4-dione"
},
{
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 "1-[(3R)-3-(1H-benzimidazol-2-yl)-1-piperidinyl]-4-(4-bromo
phenyl)butane-1,4-dione"
},
{
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 "1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-
yl]-4-(4-bromophenyl)butane-1,4-dione"
},
{
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 "1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-bromo
phenyl)butane-1,4-dione"
},
{
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 "1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-bromo
phenyl)butane-1,4-dione"
},
{
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 "1-[(3R)-3-(1H-benzimidazol-2-yl)piperidino]-4-(4-bromophen
yl)butane-1,4-dione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H22BrN3O2/c23-17-9-7-15(8-10-17)20(27)11-12-21
(28)26-13-3-4-16(14-26)22-24-18-5-1-2-6-19(18)25-22/h1-2,5-10,16H,3-4,11-14H2,
(H,24,25)/t16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZBIOQQWUCWMNEN-MRXNPFEDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "439.08954"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H22BrN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "440.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(CN(C1)C(=O)CCC(=O)C2=CC=C(C=C2)Br)C3=NC4=CC=CC=C4N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C[C@H](CN(C1)C(=O)CCC(=O)C2=CC=C(C=C2)Br)C3=NC4=CC=CC=C4
N3"
},
{
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 { 661, 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 "439.08954"
}
},
count {
heavy-atom 28,
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
}
}
}