PC-Compounds ::= {
{
id {
id cid 21103176
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
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20,
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26,
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36,
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43,
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45,
46,
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48,
49,
50,
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70,
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72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
element {
o,
o,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
29,
30,
30,
31,
32,
32,
33,
33,
33,
34,
35,
35,
36,
36,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
44,
45,
45,
45
},
aid2 {
16,
44,
12,
13,
14,
9,
15,
16,
16,
17,
57,
28,
30,
29,
31,
40,
44,
77,
10,
11,
46,
12,
47,
48,
13,
49,
50,
51,
52,
53,
54,
18,
55,
56,
17,
19,
20,
21,
22,
23,
58,
24,
59,
25,
60,
26,
61,
24,
62,
63,
27,
64,
27,
65,
28,
29,
32,
31,
35,
34,
38,
39,
34,
36,
37,
66,
37,
67,
40,
68,
69,
70,
41,
73,
42,
74,
71,
72,
43,
75,
43,
76,
78,
45,
79,
80,
81
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
conformers {
{
x {
{ 115691, 10, -4 },
{ 28602, 10, -4 },
{ 133243, 10, -4 },
{ 133243, 10, -4 },
{ 128243, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 3732, 10, -3 },
{ 133243, 10, -4 },
{ 141904, 10, -4 },
{ 124583, 10, -4 },
{ 141904, 10, -4 },
{ 124583, 10, -4 },
{ 133243, 10, -4 },
{ 141291, 10, -4 },
{ 125196, 10, -4 },
{ 138184, 10, -4 },
{ 124583, 10, -4 },
{ 151076, 10, -4 },
{ 144862, 10, -4 },
{ 124583, 10, -4 },
{ 115923, 10, -4 },
{ 157754, 10, -4 },
{ 154647, 10, -4 },
{ 115923, 10, -4 },
{ 107263, 10, -4 },
{ 107263, 10, -4 },
{ 98602, 10, -4 },
{ 98602, 10, -4 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 107263, 10, -4 },
{ 63282, 10, -4 },
{ 72342, 10, -4 },
{ 72342, 10, -4 },
{ 54641, 10, -4 },
{ 63282, 10, -4 },
{ 107263, 10, -4 },
{ 115923, 10, -4 },
{ 45961, 10, -4 },
{ 115923, 10, -4 },
{ 124583, 10, -4 },
{ 124583, 10, -4 },
{ 28641, 10, -4 },
{ 2, 10, 0 },
{ 127874, 10, -4 },
{ 148009, 10, -4 },
{ 144024, 10, -4 },
{ 122463, 10, -4 },
{ 118477, 10, -4 },
{ 144024, 10, -4 },
{ 148009, 10, -4 },
{ 118477, 10, -4 },
{ 122463, 10, -4 },
{ 135364, 10, -4 },
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{ 129952, 10, -4 },
{ 115923, 10, -4 },
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{ 158788, 10, -4 },
{ 115923, 10, -4 },
{ 101893, 10, -4 },
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{ 129952, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 }
},
y {
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{ -26734, 10, -4 },
{ 3608, 10, -4 },
{ 33608, 10, -4 },
{ 48906, 10, -4 },
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{ -417, 10, -2 },
{ 23608, 10, -4 },
{ 18608, 10, -4 },
{ 18608, 10, -4 },
{ 8608, 10, -4 },
{ 8608, 10, -4 },
{ -6392, 10, -4 },
{ 39444, 10, -4 },
{ 39444, 10, -4 },
{ 48949, 10, -4 },
{ -11392, 10, -4 },
{ 37382, 10, -4 },
{ 56392, 10, -4 },
{ -21392, 10, -4 },
{ -6392, 10, -4 },
{ 44825, 10, -4 },
{ 5433, 10, -3 },
{ -26392, 10, -4 },
{ -11392, 10, -4 },
{ -21392, 10, -4 },
{ -26392, 10, -4 },
{ -36392, 10, -4 },
{ -26392, 10, -4 },
{ -36392, 10, -4 },
{ -41392, 10, -4 },
{ -366, 10, -2 },
{ -41739, 10, -4 },
{ -21046, 10, -4 },
{ -41634, 10, -4 },
{ -26184, 10, -4 },
{ -51392, 10, -4 },
{ -36392, 10, -4 },
{ -36667, 10, -4 },
{ -56392, 10, -4 },
{ -41392, 10, -4 },
{ -51392, 10, -4 },
{ -36734, 10, -4 },
{ -41767, 10, -4 },
{ 26708, 10, -4 },
{ 17531, 10, -4 },
{ 24434, 10, -4 },
{ 24434, 10, -4 },
{ 17531, 10, -4 },
{ 2782, 10, -4 },
{ 9684, 10, -4 },
{ 9684, 10, -4 },
{ 2782, 10, -4 },
{ -12218, 10, -4 },
{ -5316, 10, -4 },
{ 53909, 10, -4 },
{ 31488, 10, -4 },
{ 62285, 10, -4 },
{ -24492, 10, -4 },
{ -192, 10, -4 },
{ 43546, 10, -4 },
{ 58945, 10, -4 },
{ -32592, 10, -4 },
{ -8292, 10, -4 },
{ -47938, 10, -4 },
{ -14846, 10, -4 },
{ -46398, 10, -4 },
{ -46368, 10, -4 },
{ -23063, 10, -4 },
{ -31902, 10, -4 },
{ -31933, 10, -4 },
{ -54492, 10, -4 },
{ -30192, 10, -4 },
{ -62592, 10, -4 },
{ -38292, 10, -4 },
{ -479, 10, -2 },
{ -54492, 10, -4 },
{ -3641, 10, -3 },
{ -44888, 10, -4 },
{ -47124, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
6,
7,
7,
15,
15,
17,
18,
18,
19,
20,
21,
22,
23,
25,
26,
28,
30,
30,
31,
32,
32,
33,
33,
35,
38,
39,
41,
42
},
aid2 {
15,
16,
16,
17,
28,
30,
29,
31,
17,
19,
20,
21,
22,
23,
24,
25,
26,
24,
27,
27,
29,
31,
35,
34,
38,
39,
34,
37,
37,
41,
42,
43,
43
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 987, 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 "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 8
},
{
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 "2021.10.14"
},
value binary '00000371F07FB0000000000000000000000000000001600000003C78
C1820000000058B1F400001E00100000000C28C19E0433C0B3C81000A803257254008280242112
200898A03874988860E2C0D191942008689602C8C8271080C00E48000040000000209000008000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-[2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidyl]me
thyl]phenyl]-3-phenyl-quinoxalin-6-yl]ethyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-[2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidinyl]
methyl]phenyl]-3-phenyl-6-quinoxalinyl]ethyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-[2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)p
iperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]ethyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-[2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]
methyl]phenyl]-3-phenylquinoxalin-6-yl]ethyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-[2-[4-[[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piper
idin-1-yl]methyl]phenyl]-3-phenyl-quinoxalin-6-yl]ethyl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-[2-[4-[[4-(2-keto-3H-benzimidazol-1-yl)piperidino]met
hyl]phenyl]-3-phenyl-quinoxalin-6-yl]ethyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C37H36N6O2/c1-25(44)38-20-17-26-13-16-31-33(23-26
)40-35(28-7-3-2-4-8-28)36(39-31)29-14-11-27(12-15-29)24-42-21-18-30(19-22-42)4
3-34-10-6-5-9-32(34)41-37(43)45/h2-16,23,30H,17-22,24H2,1H3,(H,38,44)(H,41,45)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FXLRFLDNBIWUQY-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "596.28997441"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C37H36N6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "596.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)NCCC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)
CN5CCC(CC5)N6C7=CC=CC=C7NC6=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)NCCC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)
CN5CCC(CC5)N6C7=CC=CC=C7NC6=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 905, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "596.28997441"
}
},
count {
heavy-atom 45,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}