PC-Compounds ::= {
{
id {
id cid 60410608
},
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
},
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26
},
aid2 {
27,
14,
21,
7,
14,
30,
9,
12,
37,
9,
13,
8,
9,
28,
10,
11,
29,
31,
32,
33,
34,
35,
36,
13,
17,
18,
15,
16,
38,
39,
21,
40,
41,
19,
42,
20,
43,
20,
44,
45,
22,
23,
24,
25,
46,
26,
47,
27,
48,
27,
49
},
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 8,
bottom 9,
below 28,
parity any,
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
},
conformers {
{
x {
{ 137619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 97619, 10, -4 },
{ 107619, 10, -4 },
{ 112619, 10, -4 },
{ 112619, 10, -4 },
{ 122619, 10, -4 },
{ 122619, 10, -4 },
{ 127619, 10, -4 },
{ 59519, 10, -4 },
{ 70719, 10, -4 },
{ 64519, 10, -4 },
{ 77619, 10, -4 },
{ 83819, 10, -4 },
{ 77619, 10, -4 },
{ 67988, 10, -4 },
{ 59519, 10, -4 },
{ 57249, 10, -4 },
{ 48709, 10, -4 },
{ 76793, 10, -4 },
{ 83695, 10, -4 },
{ 98445, 10, -4 },
{ 91542, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 109519, 10, -4 },
{ 109519, 10, -4 },
{ 125719, 10, -4 },
{ 125719, 10, -4 }
},
y {
{ -1732, 10, -3 },
{ 866, 10, -3 },
{ -25981, 10, -4 },
{ 0, 10, 0 },
{ 16708, 10, -4 },
{ 613, 10, -4 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 25981, 10, -4 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ 0, 10, 0 },
{ -866, 10, -3 },
{ -866, 10, -3 },
{ 1866, 10, -3 },
{ -134, 10, -3 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ -1732, 10, -3 },
{ -1732, 10, -3 },
{ -25981, 10, -4 },
{ -866, 10, -3 },
{ -25981, 10, -4 },
{ -866, 10, -3 },
{ -1732, 10, -3 },
{ 3291, 10, -4 },
{ 2269, 10, -3 },
{ -5369, 10, -4 },
{ 1112, 10, -3 },
{ 1732, 10, -3 },
{ 23521, 10, -4 },
{ 29081, 10, -4 },
{ 3135, 10, -3 },
{ 22881, 10, -4 },
{ 22601, 10, -4 },
{ -10781, 10, -4 },
{ -14766, 10, -4 },
{ -654, 10, -3 },
{ -2554, 10, -4 },
{ 2486, 10, -3 },
{ -754, 10, -3 },
{ 1676, 10, -3 },
{ 56, 10, -3 },
{ -3135, 10, -3 },
{ -3291, 10, -4 },
{ -3135, 10, -3 },
{ -3291, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
12,
12,
13,
17,
18,
19,
22,
22,
23,
24,
25,
26
},
aid2 {
9,
12,
9,
13,
8,
13,
17,
18,
19,
20,
20,
23,
24,
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 { 52, 10, 1 }
},
{
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 2
},
{
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 '00000371E07B30000010000000000000000000000001600000003060
0000000000005801F400001E0050000001AD2CC19F0433D0B6C99000A803A772740082802DA512
A40999A13874F88868B2C09D91942108689602C8CBB71D88808E02000000000000200400000000
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 "N-[1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-4-(4-bromophe
nyl)-4-oxo-butanamide"
},
{
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-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(4-bromophen
yl)-4-oxobutanamide"
},
{
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-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-
4-(4-bromophenyl)-4-oxobutanamide"
},
{
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-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(4-bromophen
yl)-4-oxobutanamide"
},
{
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-[1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-4-(4-bromophe
nyl)-4-oxidanylidene-butanamide"
},
{
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-[1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-4-(4-bromophe
nyl)-4-keto-butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H22BrN3O2/c1-13(2)20(21-23-16-5-3-4-6-17(16)24
-21)25-19(27)12-11-18(26)14-7-9-15(22)10-8-14/h3-10,13,20H,11-12H2,1-2H3,(H,23
,24)(H,25,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DXPLASQZSQLAQO-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "427.08954"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H22BrN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C(C1=NC2=CC=CC=C2N1)NC(=O)CCC(=O)C3=CC=C(C=C3)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C(C1=NC2=CC=CC=C2N1)NC(=O)CCC(=O)C3=CC=C(C=C3)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 { 748, 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 "427.08954"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}