PC-Compounds ::= {
{
id {
id cid 16037745
},
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
},
element {
s,
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,
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,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
26,
27,
28,
28,
29,
30,
30,
31,
31,
32,
33,
34,
34,
34,
36,
36,
37
},
aid2 {
35,
36,
10,
13,
14,
15,
16,
20,
23,
26,
25,
26,
7,
27,
60,
29,
61,
32,
34,
65,
35,
37,
11,
12,
38,
15,
39,
40,
16,
41,
42,
17,
43,
44,
18,
45,
46,
47,
48,
49,
50,
19,
51,
52,
19,
53,
54,
55,
56,
21,
22,
23,
57,
24,
58,
25,
25,
59,
27,
28,
29,
30,
31,
32,
62,
33,
63,
33,
64,
35,
66,
67,
37,
68,
69
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 26,
ltop 4,
lbottom 5,
right 27,
rtop 28,
rbottom 6,
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
},
conformers {
{
x {
{ 26691, 10, -4 },
{ 88829, 10, -4 },
{ 95016, 10, -4 },
{ 85861, 10, -4 },
{ 101159, 10, -4 },
{ 94426, 10, -4 },
{ 8859, 10, -3 },
{ 53147, 10, -4 },
{ 34782, 10, -4 },
{ 90891, 10, -4 },
{ 100396, 10, -4 },
{ 83448, 10, -4 },
{ 96272, 10, -4 },
{ 79324, 10, -4 },
{ 102459, 10, -4 },
{ 8551, 10, -3 },
{ 9421, 10, -3 },
{ 77262, 10, -4 },
{ 84705, 10, -4 },
{ 97078, 10, -4 },
{ 89635, 10, -4 },
{ 106583, 10, -4 },
{ 91697, 10, -4 },
{ 108645, 10, -4 },
{ 101202, 10, -4 },
{ 91697, 10, -4 },
{ 8859, 10, -3 },
{ 79128, 10, -4 },
{ 79128, 10, -4 },
{ 70468, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 44487, 10, -4 },
{ 35827, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 95506, 10, -4 },
{ 106593, 10, -4 },
{ 10127, 10, -3 },
{ 80172, 10, -4 },
{ 77696, 10, -4 },
{ 99548, 10, -4 },
{ 102024, 10, -4 },
{ 73127, 10, -4 },
{ 7845, 10, -3 },
{ 105735, 10, -4 },
{ 108211, 10, -4 },
{ 79314, 10, -4 },
{ 84637, 10, -4 },
{ 100406, 10, -4 },
{ 95083, 10, -4 },
{ 73985, 10, -4 },
{ 71509, 10, -4 },
{ 87625, 10, -4 },
{ 79826, 10, -4 },
{ 83741, 10, -4 },
{ 111198, 10, -4 },
{ 114538, 10, -4 },
{ 100626, 10, -4 },
{ 90516, 10, -4 },
{ 70468, 10, -4 },
{ 70468, 10, -4 },
{ 56438, 10, -4 },
{ 53147, 10, -4 },
{ 40502, 10, -4 },
{ 48472, 10, -4 },
{ 13834, 10, -4 },
{ 22478, 10, -4 }
},
y {
{ -41508, 10, -4 },
{ 41811, 10, -4 },
{ 12456, 10, -4 },
{ -2184, 10, -3 },
{ -2684, 10, -3 },
{ -4744, 10, -3 },
{ -55488, 10, -4 },
{ -3744, 10, -3 },
{ -27495, 10, -4 },
{ 32026, 10, -4 },
{ 28919, 10, -4 },
{ 25347, 10, -4 },
{ 48489, 10, -4 },
{ 44917, 10, -4 },
{ 19134, 10, -4 },
{ 15562, 10, -4 },
{ 58274, 10, -4 },
{ 54702, 10, -4 },
{ 61381, 10, -4 },
{ 267, 10, -3 },
{ -4008, 10, -4 },
{ -436, 10, -4 },
{ -13793, 10, -4 },
{ -10221, 10, -4 },
{ -169, 10, -2 },
{ -29888, 10, -4 },
{ -39393, 10, -4 },
{ -4244, 10, -3 },
{ -5244, 10, -3 },
{ -3744, 10, -3 },
{ -5744, 10, -3 },
{ -4244, 10, -3 },
{ -5244, 10, -3 },
{ -4244, 10, -3 },
{ -3744, 10, -3 },
{ -34076, 10, -4 },
{ -25416, 10, -4 },
{ 36166, 10, -4 },
{ 29125, 10, -4 },
{ 35057, 10, -4 },
{ 30611, 10, -4 },
{ 23035, 10, -4 },
{ 43226, 10, -4 },
{ 50802, 10, -4 },
{ 44712, 10, -4 },
{ 38779, 10, -4 },
{ 1387, 10, -3 },
{ 21446, 10, -4 },
{ 15356, 10, -4 },
{ 9424, 10, -4 },
{ 5848, 10, -3 },
{ 64412, 10, -4 },
{ 59966, 10, -4 },
{ 5239, 10, -3 },
{ 6685, 10, -3 },
{ 65206, 10, -4 },
{ -2082, 10, -4 },
{ 3704, 10, -4 },
{ -12147, 10, -4 },
{ -4744, 10, -3 },
{ -61381, 10, -4 },
{ -3124, 10, -3 },
{ -6364, 10, -3 },
{ -5554, 10, -3 },
{ -3124, 10, -3 },
{ -4719, 10, -3 },
{ -4719, 10, -3 },
{ -34724, 10, -4 },
{ -19752, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
9,
9,
20,
20,
21,
22,
23,
24,
28,
28,
29,
30,
31,
32,
36
},
aid2 {
35,
36,
35,
37,
21,
22,
23,
24,
25,
25,
29,
30,
31,
32,
33,
33,
37
}
}
}
}
}
},
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 { 102, 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 9
},
{
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 5
},
{
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 '00000371F07BC000400000000000000000000000000162C400003C58
8100000000005801C000001C04180000000C28C55A04BDC193EA1008A4033467440082F4A0710A
3A58E88C386498086022C0D191942008609000E8C8071080000E00008040000200000001008000
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)-3-[5-[4-(1-piperidyl)-1-piperidyl]benzimidazol-2-ylid
ene]-N-(thiazol-2-ylmethyl)-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)-3-[5-[4-(1-piperidinyl)-1-piperidinyl]-2-benzimidazol
ylidene]-N-(2-thiazolylmethyl)-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)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)benzimida
zol-2-ylidene]-N-(1,3-thiazol-2-ylmethyl)-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)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)benzimidazol-2-y
lidene]-N-(1,3-thiazol-2-ylmethyl)-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)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)benzimidazol-2-y
lidene]-N-(1,3-thiazol-2-ylmethyl)-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 "[(3E)-3-[5-(4-piperidinopiperidino)benzimidazol-2-ylidene]
indazolin-5-yl]-(thiazol-2-ylmethyl)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/C28H32N8S/c1-2-11-35(12-3-1)20-8-13-36(14-9-20)21
-5-7-24-25(17-21)32-28(31-24)27-22-16-19(4-6-23(22)33-34-27)30-18-26-29-10-15-
37-26/h4-7,10,15-17,20,30,33-34H,1-3,8-9,11-14,18H2/b28-27+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PQBQBDJOGUXGLP-BYYHNAKLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "512.24706423"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H32N8S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "512.7"
},
{
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)NCC7=NC=CS7
)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)NCC7=NC=
CS7)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 { 108, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "512.24706423"
}
},
count {
heavy-atom 37,
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
}
}
}