PC-Compounds ::= {
{
id {
id cid 57539020
},
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 {
o,
o,
n,
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,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
13,
13,
13,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
14,
20,
25,
7,
11,
13,
8,
14,
38,
12,
15,
42,
12,
16,
9,
12,
30,
9,
10,
31,
32,
33,
11,
34,
35,
36,
37,
39,
40,
41,
17,
16,
18,
19,
20,
43,
44,
21,
45,
22,
46,
23,
22,
47,
48,
24,
49,
25,
26,
27,
28,
50,
29,
51,
29,
52,
53
},
order {
double,
single,
single,
single,
single,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 12,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 9,
bottom 10,
below 31,
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,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 97619, 10, -4 },
{ 113455, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 77619, 10, -4 },
{ 52619, 10, -4 },
{ 62619, 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 },
{ 113455, 10, -4 },
{ 122917, 10, -4 },
{ 122917, 10, -4 },
{ 131577, 10, -4 },
{ 131577, 10, -4 },
{ 140238, 10, -4 },
{ 140238, 10, -4 },
{ 58369, 10, -4 },
{ 74519, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 87368, 10, -4 },
{ 87368, 10, -4 },
{ 83445, 10, -4 },
{ 76542, 10, -4 },
{ 79519, 10, -4 },
{ 67988, 10, -4 },
{ 59519, 10, -4 },
{ 57249, 10, -4 },
{ 48709, 10, -4 },
{ 91793, 10, -4 },
{ 98695, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 111529, 10, -4 },
{ 131577, 10, -4 },
{ 131577, 10, -4 },
{ 145607, 10, -4 },
{ 145607, 10, -4 }
},
y {
{ 67, 10, -3 },
{ -24698, 10, -4 },
{ 1799, 10, -3 },
{ -799, 10, -3 },
{ 17378, 10, -4 },
{ 1283, 10, -4 },
{ 933, 10, -3 },
{ 67, 10, -3 },
{ 67, 10, -3 },
{ 933, 10, -3 },
{ 1799, 10, -3 },
{ 933, 10, -3 },
{ 26651, 10, -4 },
{ -799, 10, -3 },
{ 1433, 10, -3 },
{ 433, 10, -3 },
{ -16651, 10, -4 },
{ 1933, 10, -3 },
{ -67, 10, -3 },
{ -16651, 10, -4 },
{ 1433, 10, -3 },
{ 433, 10, -3 },
{ -8603, 10, -4 },
{ -11651, 10, -4 },
{ -21651, 10, -4 },
{ -6651, 10, -4 },
{ -26651, 10, -4 },
{ -11651, 10, -4 },
{ -21651, 10, -4 },
{ 16691, 10, -4 },
{ -4699, 10, -4 },
{ -1451, 10, -4 },
{ -5436, 10, -4 },
{ 5345, 10, -4 },
{ 13315, 10, -4 },
{ 20111, 10, -4 },
{ 24096, 10, -4 },
{ -1336, 10, -3 },
{ 29751, 10, -4 },
{ 3202, 10, -3 },
{ 23551, 10, -4 },
{ 23271, 10, -4 },
{ -18771, 10, -4 },
{ -22756, 10, -4 },
{ 2553, 10, -3 },
{ -687, 10, -3 },
{ 1743, 10, -3 },
{ 123, 10, -3 },
{ -271, 10, -3 },
{ -451, 10, -4 },
{ -32851, 10, -4 },
{ -8551, 10, -4 },
{ -24751, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
5,
6,
6,
7,
8,
15,
15,
16,
18,
19,
20,
21,
23,
24,
24,
25,
26,
27,
28
},
aid2 {
20,
25,
12,
15,
12,
16,
30,
4,
16,
18,
19,
21,
22,
23,
22,
24,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 587, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 4
},
{
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 '00000371E07BB0000000000000000000000000000001624000003C60
8000000000005801FE00001E00100000000C2CC19F0433D6F7C99440A803A772740082882DA532
A00999A13E7CD88C6EBECCFD9B963928EEF613C8E9A798C8A08E00000000000800200000000000
100040000000000000'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-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidyl]-
2-(benzofuran-2-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-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidinyl
]-2-(2-benzofuranyl)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-[(2R,4R)-2-(1H-benzimidazol-
2-yl)-1-methylpiperidin-4-yl]-2-(1-benzofuran-2-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-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl
]-2-(1-benzofuran-2-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-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-piperidin-4-y
l]-2-(1-benzofuran-2-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-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidyl]-
2-(benzofuran-2-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/C23H24N4O2/c1-27-11-10-16(13-20(27)23-25-18-7-3-4
-8-19(18)26-23)24-22(28)14-17-12-15-6-2-5-9-21(15)29-17/h2-9,12,16,20H,10-11,1
3-14H2,1H3,(H,24,28)(H,25,26)/t16-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MXUSTNFCHPNGCK-OXQOHEQNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "388.18992602"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H24N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCC(CC1C2=NC3=CC=CC=C3N2)NC(=O)CC4=CC5=CC=CC=C5O4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CC[C@H](C[C@@H]1C2=NC3=CC=CC=C3N2)NC(=O)CC4=CC5=CC=CC=C
5O4"
},
{
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 { 742, 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 "388.18992602"
}
},
count {
heavy-atom 29,
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
}
}
}