PC-Compounds ::= {
{
id {
id cid 67636206
},
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
element {
f,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
20,
21,
21,
22,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
20,
16,
24,
11,
12,
13,
17,
22,
24,
19,
23,
56,
19,
25,
9,
10,
16,
39,
11,
40,
41,
12,
42,
43,
44,
45,
46,
47,
14,
48,
49,
15,
50,
51,
17,
18,
52,
19,
53,
54,
20,
21,
26,
27,
55,
57,
58,
59,
25,
30,
29,
31,
28,
60,
28,
61,
62,
34,
35,
32,
63,
33,
64,
33,
65,
66,
36,
67,
37,
68,
38,
69,
38,
70,
71
},
order {
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 14,
top 17,
bottom 18,
below 52,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
conformers {
{
x {
{ 107619, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 97619, 10, -4 },
{ 62619, 10, -4 },
{ 92619, 10, -4 },
{ 107619, 10, -4 },
{ 52619, 10, -4 },
{ 112619, 10, -4 },
{ 112619, 10, -4 },
{ 77619, 10, -4 },
{ 3732, 10, -3 },
{ 77619, 10, -4 },
{ 3732, 10, -3 },
{ 122619, 10, -4 },
{ 122619, 10, -4 },
{ 127619, 10, -4 },
{ 82619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 61419, 10, -4 },
{ 57869, 10, -4 },
{ 57869, 10, -4 },
{ 83445, 10, -4 },
{ 76542, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 87368, 10, -4 },
{ 87368, 10, -4 },
{ 76793, 10, -4 },
{ 83695, 10, -4 },
{ 98445, 10, -4 },
{ 91542, 10, -4 },
{ 91419, 10, -4 },
{ 91542, 10, -4 },
{ 98445, 10, -4 },
{ 109519, 10, -4 },
{ 48709, 10, -4 },
{ 82988, 10, -4 },
{ 74519, 10, -4 },
{ 72249, 10, -4 },
{ 125719, 10, -4 },
{ 125719, 10, -4 },
{ 133819, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 95719, 10, -4 },
{ 71419, 10, -4 },
{ 103819, 10, -4 },
{ 79519, 10, -4 },
{ 95719, 10, -4 }
},
y {
{ -24291, 10, -4 },
{ 44991, 10, -4 },
{ -24291, 10, -4 },
{ 1035, 10, -3 },
{ -1563, 10, -3 },
{ 44378, 10, -4 },
{ 28284, 10, -4 },
{ 27671, 10, -4 },
{ 1901, 10, -3 },
{ 27671, 10, -4 },
{ 1035, 10, -3 },
{ 1901, 10, -3 },
{ 169, 10, -3 },
{ 169, 10, -3 },
{ -697, 10, -3 },
{ 36331, 10, -4 },
{ -1563, 10, -3 },
{ -697, 10, -3 },
{ 36331, 10, -4 },
{ -1563, 10, -3 },
{ 169, 10, -3 },
{ -697, 10, -3 },
{ 41331, 10, -4 },
{ -24291, 10, -4 },
{ 31331, 10, -4 },
{ -1563, 10, -3 },
{ 169, 10, -3 },
{ -697, 10, -3 },
{ -32951, 10, -4 },
{ 46331, 10, -4 },
{ 26331, 10, -4 },
{ 41331, 10, -4 },
{ 31331, 10, -4 },
{ -32951, 10, -4 },
{ -41611, 10, -4 },
{ -41611, 10, -4 },
{ -50272, 10, -4 },
{ -50272, 10, -4 },
{ 27671, 10, -4 },
{ 22996, 10, -4 },
{ 15025, 10, -4 },
{ 29791, 10, -4 },
{ 33776, 10, -4 },
{ 823, 10, -3 },
{ 4244, 10, -4 },
{ 15025, 10, -4 },
{ 22996, 10, -4 },
{ -431, 10, -4 },
{ -4416, 10, -4 },
{ 381, 10, -3 },
{ 7796, 10, -4 },
{ -697, 10, -3 },
{ -21736, 10, -4 },
{ -17751, 10, -4 },
{ 7059, 10, -4 },
{ 50272, 10, -4 },
{ -387, 10, -3 },
{ -1601, 10, -4 },
{ -1007, 10, -3 },
{ -21, 10, -1 },
{ 7059, 10, -4 },
{ -697, 10, -3 },
{ 52531, 10, -4 },
{ 20131, 10, -4 },
{ 44431, 10, -4 },
{ 28231, 10, -4 },
{ -27582, 10, -4 },
{ -41611, 10, -4 },
{ -41611, 10, -4 },
{ -55641, 10, -4 },
{ -55641, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
15,
18,
18,
20,
21,
23,
23,
25,
26,
27,
29,
29,
30,
31,
32,
34,
35,
36,
37
},
aid2 {
19,
23,
19,
25,
14,
20,
21,
26,
27,
25,
30,
31,
28,
28,
34,
35,
32,
33,
33,
36,
37,
38,
38
}
}
}
}
}
},
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 { 782, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 9
},
{
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 '00000371F07BB1000000000000000000000000000001600000003C60
C100000000005801F400001F00100000000D0CC19F0C33D0B7C99000A803A772740082802DA712
A0099921B874D88868B2C09DB1942108689602C8C9A71C88C08E80000000000000200000000000
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-[4-[4-(1H-benzimidazole-2-carbonyl)-1-piperidyl]-2-(2-fl
uorophenyl)butyl]-N-methyl-benzamide"
},
{
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-[4-[1H-benzimidazol-2-yl(oxo)methyl]-1-piperidinyl]-2
-(2-fluorophenyl)butyl]-N-methylbenzamide"
},
{
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-[4-(1H-benzimidazole-2-carbonyl)piperid
in-1-yl]-2-(2-fluorophenyl)butyl]-N-methylbenzamide"
},
{
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-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]-2-(2-
fluorophenyl)butyl]-N-methylbenzamide"
},
{
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-[4-(1H-benzimidazol-2-ylcarbonyl)piperidin-1-yl]-2-(2
-fluorophenyl)butyl]-N-methyl-benzamide"
},
{
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-[4-(1H-benzimidazole-2-carbonyl)piperidino]-2-(2-fluo
rophenyl)butyl]-N-methyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H33FN4O2/c1-35(31(38)23-9-3-2-4-10-23)21-24(25
-11-5-6-12-26(25)32)17-20-36-18-15-22(16-19-36)29(37)30-33-27-13-7-8-14-28(27)
34-30/h2-14,22,24H,15-21H2,1H3,(H,33,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HJCXIWIUUUJFCZ-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 { 54, 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 "512.25875447"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H33FN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "512.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CC(CCN1CCC(CC1)C(=O)C2=NC3=CC=CC=C3N2)C4=CC=CC=C4F)C(=O
)C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CC(CCN1CCC(CC1)C(=O)C2=NC3=CC=CC=C3N2)C4=CC=CC=C4F)C(=O
)C5=CC=CC=C5"
},
{
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 { 693, 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 "512.25875447"
}
},
count {
heavy-atom 38,
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
}
}
}