PC-Compounds ::= {
{
id {
id cid 69766973
},
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
},
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
}
},
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,
11,
11,
12,
12,
12,
13,
13,
13,
14,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38,
39
},
aid2 {
30,
35,
14,
11,
12,
14,
18,
19,
20,
15,
26,
62,
15,
27,
9,
10,
11,
40,
10,
41,
42,
43,
44,
45,
46,
13,
15,
47,
16,
48,
49,
24,
17,
25,
18,
28,
50,
51,
21,
52,
53,
22,
54,
55,
23,
56,
57,
23,
58,
59,
60,
61,
30,
31,
29,
63,
27,
33,
34,
32,
64,
32,
65,
35,
36,
66,
67,
37,
68,
38,
69,
39,
39,
70,
38,
71,
72,
73
},
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 4,
top 13,
bottom 15,
below 47,
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
},
conformers {
{
x {
{ 47298, 10, -4 },
{ 50772, 10, -4 },
{ 52619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 85279, 10, -4 },
{ 88699, 10, -4 },
{ 95127, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 64355, 10, -4 },
{ 82619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 56696, 10, -4 },
{ 73752, 10, -4 },
{ 97619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 58431, 10, -4 },
{ 75489, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 67828, 10, -4 },
{ 87899, 10, -4 },
{ 8333, 10, -3 },
{ 92685, 10, -4 },
{ 100497, 10, -4 },
{ 97248, 10, -4 },
{ 82799, 10, -4 },
{ 75841, 10, -4 },
{ 68819, 10, -4 },
{ 68695, 10, -4 },
{ 61793, 10, -4 },
{ 72869, 10, -4 },
{ 72869, 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 },
{ 48709, 10, -4 },
{ 79519, 10, -4 },
{ 95719, 10, -4 },
{ 95719, 10, -4 },
{ 78502, 10, -4 },
{ 103819, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 81315, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 68905, 10, -4 }
},
y {
{ -31221, 10, -4 },
{ -50917, 10, -4 },
{ -18365, 10, -4 },
{ -9705, 10, -4 },
{ 33597, 10, -4 },
{ 7003, 10, -4 },
{ -9092, 10, -4 },
{ -16132, 10, -4 },
{ -25529, 10, -4 },
{ -17869, 10, -4 },
{ -9705, 10, -4 },
{ -1044, 10, -4 },
{ 7616, 10, -4 },
{ -18365, 10, -4 },
{ -1044, 10, -4 },
{ 7616, 10, -4 },
{ 16276, 10, -4 },
{ 24936, 10, -4 },
{ 33597, 10, -4 },
{ 42257, 10, -4 },
{ 42257, 10, -4 },
{ 50917, 10, -4 },
{ 50917, 10, -4 },
{ -28213, 10, -4 },
{ -1044, 10, -4 },
{ 3956, 10, -4 },
{ -6044, 10, -4 },
{ 16276, 10, -4 },
{ -1044, 10, -4 },
{ -34641, 10, -4 },
{ -31633, 10, -4 },
{ 7616, 10, -4 },
{ 8956, 10, -4 },
{ -11044, 10, -4 },
{ -44489, 10, -4 },
{ -41481, 10, -4 },
{ 3956, 10, -4 },
{ -6044, 10, -4 },
{ -47909, 10, -4 },
{ -10513, 10, -4 },
{ -28629, 10, -4 },
{ -30279, 10, -4 },
{ -20969, 10, -4 },
{ -12043, 10, -4 },
{ -6298, 10, -4 },
{ -3765, 10, -4 },
{ -1044, 10, -4 },
{ 13722, 10, -4 },
{ 9736, 10, -4 },
{ 28922, 10, -4 },
{ 20951, 10, -4 },
{ 27491, 10, -4 },
{ 31476, 10, -4 },
{ 46242, 10, -4 },
{ 38272, 10, -4 },
{ 38272, 10, -4 },
{ 46242, 10, -4 },
{ 57023, 10, -4 },
{ 53038, 10, -4 },
{ 53038, 10, -4 },
{ 57023, 10, -4 },
{ 12896, 10, -4 },
{ -6414, 10, -4 },
{ 21646, 10, -4 },
{ -6414, 10, -4 },
{ -27648, 10, -4 },
{ 7616, 10, -4 },
{ 15156, 10, -4 },
{ -17244, 10, -4 },
{ -43602, 10, -4 },
{ 7056, 10, -4 },
{ -9144, 10, -4 },
{ -54015, 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,
12,
16,
16,
17,
24,
24,
25,
26,
26,
27,
28,
29,
30,
31,
33,
34,
35,
36,
37
},
aid2 {
15,
26,
15,
27,
13,
17,
25,
28,
30,
31,
29,
27,
33,
34,
32,
32,
35,
36,
37,
38,
39,
39,
38
}
}
}
}
}
},
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 { 805, 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 '00000371F07FA1800000000000000000000018000001600000003C60
C100000000005801F400001F00100000000D28C19F0C31D0B7C99000A8032772740082802DA512
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-(cyclopropylmethyl)-2,3-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-(cyclopropylmethyl)-2,3-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-(cyclopropylmethyl)-2,3-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-(cyclopropylmethyl)-2,3-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-(cyclopropylmethyl)-2,3-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-(cyclopropylmethyl)-2,3-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/C32H34F2N4O/c33-26-12-8-11-25(30(26)34)32(39)38(2
0-22-15-16-22)29(31-35-27-13-4-5-14-28(27)36-31)19-23-9-2-3-10-24(23)21-37-17-
6-1-7-18-37/h2-5,8-14,22,29H,1,6-7,15-21H2,(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 "MSGFJRSMHUPGES-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 { 61, 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 "528.27006804"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H34F2N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "528.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)CC2=CC=CC=C2CC(C3=NC4=CC=CC=C4N3)N(CC5CC5)C(=O)C
6=C(C(=CC=C6)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 "C1CCN(CC1)CC2=CC=CC=C2CC(C3=NC4=CC=CC=C4N3)N(CC5CC5)C(=O)C
6=C(C(=CC=C6)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 "528.27006804"
}
},
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
}
}
}