PC-Compounds ::= {
{
id {
id cid 69741313
},
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,
72,
73,
74,
75
},
element {
f,
f,
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,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
38,
38
},
aid2 {
37,
39,
23,
8,
9,
13,
14,
19,
23,
18,
26,
61,
18,
28,
10,
40,
41,
11,
42,
43,
12,
44,
45,
12,
46,
47,
48,
49,
16,
50,
51,
15,
18,
52,
17,
53,
54,
17,
20,
21,
22,
55,
56,
24,
57,
25,
58,
27,
59,
60,
29,
25,
62,
63,
28,
30,
31,
64,
65,
32,
33,
34,
35,
66,
67,
68,
69,
36,
70,
37,
71,
38,
72,
36,
73,
74,
39,
39,
75
},
order {
single,
single,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 5,
top 15,
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,
72,
73,
74,
75
},
conformers {
{
x {
{ 62619, 10, -4 },
{ 82619, 10, -4 },
{ 52619, 10, -4 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 77619, 10, -4 },
{ 52619, 10, -4 },
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 62619, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 3732, 10, -3 },
{ 92619, 10, -4 },
{ 3732, 10, -3 },
{ 67619, 10, -4 },
{ 2866, 10, -3 },
{ 97619, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 77619, 10, -4 },
{ 91542, 10, -4 },
{ 98445, 10, -4 },
{ 72869, 10, -4 },
{ 72869, 10, -4 },
{ 102368, 10, -4 },
{ 102368, 10, -4 },
{ 83695, 10, -4 },
{ 76793, 10, -4 },
{ 98445, 10, -4 },
{ 91542, 10, -4 },
{ 72869, 10, -4 },
{ 72869, 10, -4 },
{ 59519, 10, -4 },
{ 68695, 10, -4 },
{ 61793, 10, -4 },
{ 83445, 10, -4 },
{ 76542, 10, -4 },
{ 95719, 10, -4 },
{ 79519, 10, -4 },
{ 76793, 10, -4 },
{ 83695, 10, -4 },
{ 48709, 10, -4 },
{ 103819, 10, -4 },
{ 95719, 10, -4 },
{ 91542, 10, -4 },
{ 98445, 10, -4 },
{ 2866, 10, -3 },
{ 102988, 10, -4 },
{ 100719, 10, -4 },
{ 92249, 10, -4 },
{ 2866, 10, -3 },
{ 56419, 10, -4 },
{ 80719, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 88819, 10, -4 }
},
y {
{ -51962, 10, -4 },
{ -51962, 10, -4 },
{ -1732, 10, -3 },
{ 34641, 10, -4 },
{ -866, 10, -3 },
{ 8047, 10, -4 },
{ -8047, 10, -4 },
{ 34641, 10, -4 },
{ 43301, 10, -4 },
{ 43301, 10, -4 },
{ 51962, 10, -4 },
{ 51962, 10, -4 },
{ 25981, 10, -4 },
{ -0, 10, 0 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ -0, 10, 0 },
{ -866, 10, -3 },
{ 1732, 10, -3 },
{ -0, 10, 0 },
{ -1732, 10, -3 },
{ -1732, 10, -3 },
{ 866, 10, -3 },
{ -0, 10, 0 },
{ 5, 10, -1 },
{ -1732, 10, -3 },
{ -5, 10, -1 },
{ -25981, 10, -4 },
{ 1, 10, 0 },
{ -866, 10, -3 },
{ -1, 10, 0 },
{ -34641, 10, -4 },
{ -25981, 10, -4 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -43301, 10, -4 },
{ -34641, 10, -4 },
{ -43301, 10, -4 },
{ 28535, 10, -4 },
{ 3252, 10, -3 },
{ 47287, 10, -4 },
{ 39316, 10, -4 },
{ 39316, 10, -4 },
{ 47287, 10, -4 },
{ 58067, 10, -4 },
{ 54082, 10, -4 },
{ 54082, 10, -4 },
{ 58067, 10, -4 },
{ 29966, 10, -4 },
{ 21996, 10, -4 },
{ -5369, 10, -4 },
{ 14766, 10, -4 },
{ 10781, 10, -4 },
{ -654, 10, -3 },
{ -2554, 10, -4 },
{ 2269, 10, -3 },
{ -5369, 10, -4 },
{ -19441, 10, -4 },
{ -23426, 10, -4 },
{ 1394, 10, -3 },
{ 866, 10, -3 },
{ -5369, 10, -4 },
{ -23426, 10, -4 },
{ -19441, 10, -4 },
{ 162, 10, -2 },
{ -1176, 10, -3 },
{ -3291, 10, -4 },
{ -556, 10, -3 },
{ -162, 10, -2 },
{ -34641, 10, -4 },
{ -20611, 10, -4 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ -34641, 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,
14,
16,
16,
17,
20,
21,
24,
26,
26,
28,
29,
29,
30,
32,
33,
34,
35,
37,
38
},
aid2 {
18,
26,
18,
28,
15,
17,
20,
21,
24,
25,
25,
28,
30,
32,
33,
34,
35,
36,
37,
38,
36,
39,
39
}
}
}
}
}
},
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 { 765, 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 10
},
{
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 '00000371F07FA1800000000000000000000000000001600000003C60
C100000000005801F400001F00100000000C28C19F0C33D0B7C99000A8032772740082802DA512
A00999213874D88868B2C09D91942108689602C8C9A71888808E80000000001000200000000000
200040000000000000'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-[2-(1-piperidylmethyl)phenyl
]ethyl]-N-butyl-3,4-difluoro-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-[1-(1H-benzimidazol-2-yl)-2-[2-(1-piperidinylmethyl)phen
yl]ethyl]-N-butyl-3,4-difluorobenzamide"
},
{
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-[2-(piperidin-
1-ylmethyl)phenyl]ethyl]-N-butyl-3,4-difluorobenzamide"
},
{
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-[2-(piperidin-1-ylmethyl)phe
nyl]ethyl]-N-butyl-3,4-difluorobenzamide"
},
{
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-[2-(piperidin-1-ylmethyl)phe
nyl]ethyl]-N-butyl-3,4-bis(fluoranyl)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-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidinomethyl)phenyl]
ethyl]-N-butyl-3,4-difluoro-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/C32H36F2N4O/c1-2-3-19-38(32(39)24-15-16-26(33)27(
34)20-24)30(31-35-28-13-7-8-14-29(28)36-31)21-23-11-5-6-12-25(23)22-37-17-9-4-
10-18-37/h5-8,11-16,20,30H,2-4,9-10,17-19,21-22H2,1H3,(H,35,36)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FCJPZTGYPFVWIN-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 { 66, 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 "530.28571811"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H36F2N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "530.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN(C(CC1=CC=CC=C1CN2CCCCC2)C3=NC4=CC=CC=C4N3)C(=O)C5=CC
(=C(C=C5)F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN(C(CC1=CC=CC=C1CN2CCCCC2)C3=NC4=CC=CC=C4N3)C(=O)C5=CC
(=C(C=C5)F)F"
},
{
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 { 522, 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 "530.28571811"
}
},
count {
heavy-atom 39,
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
}
}
}