PC-Compounds ::= {
{
id {
id cid 44413316
},
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,
76
},
element {
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
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,
30,
31,
31,
32,
33,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
38,
10,
13,
14,
15,
16,
20,
23,
26,
25,
26,
7,
27,
61,
29,
62,
30,
38,
65,
32,
38,
76,
11,
12,
39,
15,
40,
41,
16,
42,
43,
17,
44,
45,
18,
46,
47,
48,
49,
50,
51,
19,
52,
53,
19,
54,
55,
56,
57,
21,
22,
23,
58,
24,
59,
25,
25,
60,
27,
28,
29,
31,
33,
35,
36,
37,
32,
63,
34,
34,
64,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
order {
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
70,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 90323, 10, -4 },
{ 96509, 10, -4 },
{ 87354, 10, -4 },
{ 102653, 10, -4 },
{ 9592, 10, -3 },
{ 90084, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 92385, 10, -4 },
{ 10189, 10, -3 },
{ 84942, 10, -4 },
{ 97766, 10, -4 },
{ 80818, 10, -4 },
{ 103952, 10, -4 },
{ 87004, 10, -4 },
{ 95704, 10, -4 },
{ 78755, 10, -4 },
{ 86198, 10, -4 },
{ 98571, 10, -4 },
{ 91128, 10, -4 },
{ 108077, 10, -4 },
{ 93191, 10, -4 },
{ 110139, 10, -4 },
{ 102696, 10, -4 },
{ 93191, 10, -4 },
{ 90084, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 45981, 10, -4 },
{ 86492, 10, -4 },
{ 108087, 10, -4 },
{ 102764, 10, -4 },
{ 81666, 10, -4 },
{ 79189, 10, -4 },
{ 101042, 10, -4 },
{ 103518, 10, -4 },
{ 74621, 10, -4 },
{ 79944, 10, -4 },
{ 107229, 10, -4 },
{ 109705, 10, -4 },
{ 80808, 10, -4 },
{ 8613, 10, -3 },
{ 1019, 10, -2 },
{ 96577, 10, -4 },
{ 75479, 10, -4 },
{ 73003, 10, -4 },
{ 89118, 10, -4 },
{ 81319, 10, -4 },
{ 85235, 10, -4 },
{ 112691, 10, -4 },
{ 116032, 10, -4 },
{ 10212, 10, -3 },
{ 9201, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 57932, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 2903, 10, -3 },
{ 2056, 10, -3 },
{ 18291, 10, -4 },
{ 28291, 10, -4 },
{ 3676, 10, -3 },
{ 3903, 10, -3 },
{ 54641, 10, -4 }
},
y {
{ -5244, 10, -3 },
{ 41811, 10, -4 },
{ 12456, 10, -4 },
{ -2184, 10, -3 },
{ -2684, 10, -3 },
{ -4744, 10, -3 },
{ -55488, 10, -4 },
{ -3744, 10, -3 },
{ -3744, 10, -3 },
{ 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 },
{ -4244, 10, -3 },
{ -3744, 10, -3 },
{ -4244, 10, -3 },
{ -5744, 10, -3 },
{ -5244, 10, -3 },
{ -4744, 10, -3 },
{ -3378, 10, -3 },
{ -511, 10, -2 },
{ -4244, 10, -3 },
{ 33952, 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 },
{ -3124, 10, -3 },
{ -5554, 10, -3 },
{ -42071, 10, -4 },
{ -5054, 10, -3 },
{ -5281, 10, -3 },
{ -3068, 10, -3 },
{ -28411, 10, -4 },
{ -3688, 10, -3 },
{ -542, 10, -2 },
{ -5647, 10, -3 },
{ -48, 10, -1 },
{ -3124, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
20,
20,
21,
22,
23,
24,
28,
28,
29,
31,
32,
33
},
aid2 {
21,
22,
23,
24,
25,
25,
29,
31,
33,
32,
34,
34
}
}
}
}
}
},
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 { 108, 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 7
},
{
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 4
},
{
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 4
},
{
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 '00000371F07BE0000000000000000000000000000001620000003C58
81000000000058010000001E00180000000CA8C1180433C083E20000A803246254008204002102
0218A800386498882022C0D191842008689402C8C8271080000E00008040000200000001008000
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 "1-tert-butyl-3-[(3E)-3-[5-[4-(1-piperidyl)-1-piperidyl]ben
zimidazol-2-ylidene]-1,2-dihydroindazol-5-yl]urea"
},
{
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 "1-tert-butyl-3-[(3E)-3-[5-[4-(1-piperidinyl)-1-piperidinyl
]-2-benzimidazolylidene]-1,2-dihydroindazol-5-yl]urea"
},
{
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 "1-tert-butyl-3-[(3E)-3-[5-(4-piperidin-1-ylp
iperidin-1-yl)benzimidazol-2-ylidene]-1,2-dihydroindazol-5-yl]urea"
},
{
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 "1-tert-butyl-3-[(3E)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)
benzimidazol-2-ylidene]-1,2-dihydroindazol-5-yl]urea"
},
{
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 "1-tert-butyl-3-[(3E)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)
benzimidazol-2-ylidene]-1,2-dihydroindazol-5-yl]urea"
},
{
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-tert-butyl-3-[(3E)-3-[5-(4-piperidinopiperidino)benzimid
azol-2-ylidene]indazolin-5-yl]urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H38N8O/c1-29(2,3)33-28(38)30-19-7-9-23-22(17-1
9)26(35-34-23)27-31-24-10-8-21(18-25(24)32-27)37-15-11-20(12-16-37)36-13-5-4-6
-14-36/h7-10,17-18,20,34-35H,4-6,11-16H2,1-3H3,(H2,30,33,38)/b27-26+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VJWHQGVCJFHZEW-CYYJNZCTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "514.31685787"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H38N8O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "514.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)NC1=CC2=C(C=C1)NNC2=C3N=C4C=CC(=CC4=N3)N5CCC
(CC5)N6CCCCC6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)NC1=CC\2=C(C=C1)NN/C2=C/3\N=C4C=CC(=CC4=N3)N
5CCC(CC5)N6CCCCC6"
},
{
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 { 964, 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 "514.31685787"
}
},
count {
heavy-atom 38,
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
}
}
}