PC-Compounds ::= {
{
id {
id cid 44413562
},
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,
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59,
60,
61,
62,
63,
64,
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72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
element {
n,
n,
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,
h,
h,
h,
h,
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h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
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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,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
32,
32,
33,
33,
33,
34,
35,
37,
37,
38,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44
},
aid2 {
9,
12,
13,
14,
15,
19,
23,
24,
27,
20,
30,
75,
28,
35,
31,
35,
8,
36,
84,
38,
85,
10,
11,
45,
14,
46,
47,
15,
48,
49,
16,
50,
51,
17,
52,
53,
54,
55,
56,
57,
18,
58,
59,
18,
60,
61,
62,
63,
25,
26,
21,
22,
64,
23,
65,
66,
24,
67,
68,
69,
70,
71,
72,
28,
73,
29,
74,
32,
76,
77,
31,
31,
78,
34,
37,
40,
41,
34,
36,
38,
79,
36,
39,
80,
39,
81,
42,
82,
43,
83,
44,
86,
44,
87,
88
},
order {
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,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 35,
ltop 5,
lbottom 6,
right 36,
rtop 33,
rbottom 7,
parity opposite,
type planar
}
},
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,
82,
83,
84,
85,
86,
87,
88
},
conformers {
{
x {
{ 116303, 10, -4 },
{ 12249, 10, -3 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 113335, 10, -4 },
{ 128634, 10, -4 },
{ 121901, 10, -4 },
{ 116065, 10, -4 },
{ 118366, 10, -4 },
{ 110923, 10, -4 },
{ 127871, 10, -4 },
{ 123746, 10, -4 },
{ 106798, 10, -4 },
{ 112985, 10, -4 },
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{ 121684, 10, -4 },
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{ 124552, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 117109, 10, -4 },
{ 134057, 10, -4 },
{ 45981, 10, -4 },
{ 119171, 10, -4 },
{ 13612, 10, -3 },
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{ 106603, 10, -4 },
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{ 3732, 10, -3 },
{ 2866, 10, -3 },
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{ 2, 10, 0 },
{ 2, 10, 0 },
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{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
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{ -2184, 10, -3 },
{ -2684, 10, -3 },
{ -4744, 10, -3 },
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{ 32026, 10, -4 },
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{ 48489, 10, -4 },
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{ 15562, 10, -4 },
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{ 267, 10, -3 },
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{ -3744, 10, -3 },
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{ -4244, 10, -3 },
{ -4008, 10, -4 },
{ -436, 10, -4 },
{ -5744, 10, -3 },
{ -13793, 10, -4 },
{ -10221, 10, -4 },
{ -4244, 10, -3 },
{ -169, 10, -2 },
{ -5244, 10, -3 },
{ -4244, 10, -3 },
{ -3744, 10, -3 },
{ -29888, 10, -4 },
{ -39393, 10, -4 },
{ -5244, 10, -3 },
{ -5244, 10, -3 },
{ -5744, 10, -3 },
{ -4244, 10, -3 },
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{ -5244, 10, -3 },
{ -4244, 10, -3 },
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{ 30611, 10, -4 },
{ 23035, 10, -4 },
{ 29125, 10, -4 },
{ 35057, 10, -4 },
{ 43226, 10, -4 },
{ 50802, 10, -4 },
{ 44712, 10, -4 },
{ 38779, 10, -4 },
{ 15356, 10, -4 },
{ 9424, 10, -4 },
{ 1387, 10, -3 },
{ 21446, 10, -4 },
{ 5848, 10, -3 },
{ 64412, 10, -4 },
{ 59966, 10, -4 },
{ 5239, 10, -3 },
{ 6685, 10, -3 },
{ 65206, 10, -4 },
{ -4554, 10, -3 },
{ -58266, 10, -4 },
{ -51364, 10, -4 },
{ -32691, 10, -4 },
{ -32691, 10, -4 },
{ -6219, 10, -3 },
{ -6219, 10, -3 },
{ -36614, 10, -4 },
{ -43517, 10, -4 },
{ -2082, 10, -4 },
{ 3704, 10, -4 },
{ -3124, 10, -3 },
{ -6219, 10, -3 },
{ -6219, 10, -3 },
{ -12147, 10, -4 },
{ -3124, 10, -3 },
{ -5554, 10, -3 },
{ -6364, 10, -3 },
{ -3934, 10, -3 },
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{ -4744, 10, -3 },
{ -61381, 10, -4 },
{ -3124, 10, -3 },
{ -5554, 10, -3 },
{ -3934, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
19,
25,
26,
28,
29,
30,
30,
32,
32,
33,
33,
37,
38,
40,
41,
42,
43
},
aid2 {
25,
26,
28,
29,
31,
31,
34,
37,
40,
41,
34,
38,
39,
39,
42,
43,
44,
44
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 117, 10, 1 }
},
{
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 8
},
{
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 3
},
{
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 6
},
{
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 '00000371F07FC0000000000000000000000000000001620000003C78
B1020000000058014000001C00180000000C28C1180431C083E20000A003246244008204002102
0218A880386498082022C0D191842008609000C8C8071080000E00008040000200000001008000
040000000000000000'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 "(3E)-N-(1-benzyl-4-piperidyl)-3-[5-[4-(1-piperidyl)-1-pipe
ridyl]benzimidazol-2-ylidene]-1,2-dihydroindazol-5-amine"
},
{
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 "(3E)-N-[1-(phenylmethyl)-4-piperidinyl]-3-[5-[4-(1-piperid
inyl)-1-piperidinyl]-2-benzimidazolylidene]-1,2-dihydroindazol-5-amine"
},
{
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 "(3E)-N-(1-benzylpiperidin-4-yl)-3-[5-(4-pipe
ridin-1-ylpiperidin-1-yl)benzimidazol-2-ylidene]-1,2-dihydroindazol-5-amine"
},
{
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 "(3E)-N-(1-benzylpiperidin-4-yl)-3-[5-(4-piperidin-1-ylpipe
ridin-1-yl)benzimidazol-2-ylidene]-1,2-dihydroindazol-5-amine"
},
{
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 "(3E)-N-[1-(phenylmethyl)piperidin-4-yl]-3-[5-(4-piperidin-
1-ylpiperidin-1-yl)benzimidazol-2-ylidene]-1,2-dihydroindazol-5-amine"
},
{
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 "(1-benzyl-4-piperidyl)-[(3E)-3-[5-(4-piperidinopiperidino)
benzimidazol-2-ylidene]indazolin-5-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C36H44N8/c1-3-7-26(8-4-1)25-42-19-13-27(14-20-42)
37-28-9-11-32-31(23-28)35(41-40-32)36-38-33-12-10-30(24-34(33)39-36)44-21-15-2
9(16-22-44)43-17-5-2-6-18-43/h1,3-4,7-12,23-24,27,29,37,40-41H,2,5-6,13-22,25H
2/b36-35+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NPVHDRKRPVGIBX-ULDVOPSXSA-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 "588.36889344"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H44N8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "588.8"
},
{
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)C2CCN(CC2)C3=CC4=NC(=C5C6=C(C=CC(=C6)NC7CCN(CC7)
CC8=CC=CC=C8)NN5)N=C4C=C3"
},
{
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)C2CCN(CC2)C3=CC4=N/C(=C/5\C6=C(C=CC(=C6)NC7CCN(C
C7)CC8=CC=CC=C8)NN5)/N=C4C=C3"
},
{
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 { 705, 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 "588.36889344"
}
},
count {
heavy-atom 44,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}