PC-Compounds ::= {
{
id {
id cid 69924509
},
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
},
element {
o,
o,
o,
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,
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,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
22,
24,
24,
25,
25,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36
},
aid2 {
12,
20,
21,
12,
13,
14,
15,
16,
20,
11,
21,
55,
22,
25,
56,
23,
27,
58,
23,
28,
11,
17,
18,
19,
12,
37,
15,
38,
39,
16,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
23,
22,
24,
26,
57,
26,
29,
30,
28,
31,
32,
33,
59,
34,
60,
35,
61,
36,
62,
34,
63,
64,
36,
65,
66
},
order {
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 6,
top 10,
bottom 12,
below 37,
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
},
conformers {
{
x {
{ 77619, 10, -4 },
{ 127619, 10, -4 },
{ 67619, 10, -4 },
{ 92619, 10, -4 },
{ 112619, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 123568, 10, -4 },
{ 137506, 10, -4 },
{ 82619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 97619, 10, -4 },
{ 97619, 10, -4 },
{ 107619, 10, -4 },
{ 107619, 10, -4 },
{ 87619, 10, -4 },
{ 73958, 10, -4 },
{ 91279, 10, -4 },
{ 122619, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 127619, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 130938, 10, -4 },
{ 139598, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 130938, 10, -4 },
{ 148258, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 139598, 10, -4 },
{ 148258, 10, -4 },
{ 74519, 10, -4 },
{ 91793, 10, -4 },
{ 98695, 10, -4 },
{ 98695, 10, -4 },
{ 91793, 10, -4 },
{ 106542, 10, -4 },
{ 113445, 10, -4 },
{ 113445, 10, -4 },
{ 106542, 10, -4 },
{ 82249, 10, -4 },
{ 90719, 10, -4 },
{ 92988, 10, -4 },
{ 70858, 10, -4 },
{ 68589, 10, -4 },
{ 77058, 10, -4 },
{ 94379, 10, -4 },
{ 96648, 10, -4 },
{ 88179, 10, -4 },
{ 64519, 10, -4 },
{ 48709, 10, -4 },
{ 48709, 10, -4 },
{ 117501, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 125568, 10, -4 },
{ 153628, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 139598, 10, -4 },
{ 153628, 10, -4 }
},
y {
{ 4586, 10, -4 },
{ -12734, 10, -4 },
{ -30055, 10, -4 },
{ -4074, 10, -4 },
{ -4074, 10, -4 },
{ -12734, 10, -4 },
{ -29442, 10, -4 },
{ 13664, 10, -4 },
{ 5617, 10, -4 },
{ -21394, 10, -4 },
{ -12734, 10, -4 },
{ -4074, 10, -4 },
{ -12734, 10, -4 },
{ 4586, 10, -4 },
{ -12734, 10, -4 },
{ 4586, 10, -4 },
{ -30055, 10, -4 },
{ -26394, 10, -4 },
{ -16394, 10, -4 },
{ -4074, 10, -4 },
{ -21394, 10, -4 },
{ -21394, 10, -4 },
{ 4586, 10, -4 },
{ -13347, 10, -4 },
{ -26394, 10, -4 },
{ -16394, 10, -4 },
{ 20335, 10, -4 },
{ 15335, 10, -4 },
{ -31394, 10, -4 },
{ -11394, 10, -4 },
{ 30335, 10, -4 },
{ 20335, 10, -4 },
{ -26394, 10, -4 },
{ -16394, 10, -4 },
{ 35335, 10, -4 },
{ 30335, 10, -4 },
{ -7365, 10, -4 },
{ -14855, 10, -4 },
{ -1884, 10, -3 },
{ 10692, 10, -4 },
{ 6707, 10, -4 },
{ -1884, 10, -3 },
{ -14855, 10, -4 },
{ 6707, 10, -4 },
{ 10692, 10, -4 },
{ -33155, 10, -4 },
{ -35424, 10, -4 },
{ -26955, 10, -4 },
{ -21025, 10, -4 },
{ -29494, 10, -4 },
{ -31764, 10, -4 },
{ -21764, 10, -4 },
{ -13294, 10, -4 },
{ -11025, 10, -4 },
{ -7365, 10, -4 },
{ -35335, 10, -4 },
{ -7454, 10, -4 },
{ 14943, 10, -4 },
{ -37594, 10, -4 },
{ -5194, 10, -4 },
{ 33435, 10, -4 },
{ 17235, 10, -4 },
{ -29494, 10, -4 },
{ -13294, 10, -4 },
{ 41535, 10, -4 },
{ 33435, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
11,
22,
24,
25,
25,
26,
27,
27,
28,
29,
30,
31,
32,
33,
35
},
aid2 {
22,
25,
23,
27,
23,
28,
12,
24,
26,
26,
29,
30,
28,
31,
32,
33,
34,
35,
36,
34,
36
}
}
}
}
}
},
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 { 836, 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 4
},
{
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 '00000371E07BB000000000000000000000000000000162C000003C60
8000000000005801FE00001E00100000000E28C19F0433D0F7C99000A8032772740082802DA712
A00999A1B874D88868F2C09DB1942108689602C8C9A71889809F00000000000200200000000000
040040000000000000'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-[4-(1H-benzimidazole-2-carbonyl)piperazine-1-carbonyl
]-2,2-dimethyl-propyl]-1H-indole-2-carboxamide"
},
{
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-[4-[1H-benzimidazol-2-yl(oxo)methyl]-1-piperazinyl]-3
,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide"
},
{
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-[4-(1H-benzimidazole-2-carbonyl)piperaz
in-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide"
},
{
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-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-d
imethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide"
},
{
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-[4-(1H-benzimidazol-2-ylcarbonyl)piperazin-1-yl]-3,3-
dimethyl-1-oxidanylidene-butan-2-yl]-1H-indole-2-carboxamide"
},
{
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-[4-(1H-benzimidazole-2-carbonyl)piperazine-1-carbonyl
]-2,2-dimethyl-propyl]-1H-indole-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H30N6O3/c1-27(2,3)22(31-24(34)21-16-17-8-4-5-9
-18(17)28-21)25(35)32-12-14-33(15-13-32)26(36)23-29-19-10-6-7-11-20(19)30-23/h
4-11,16,22,28H,12-15H2,1-3H3,(H,29,30)(H,31,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GCEYHHVCEYGIDJ-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 { 38, 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 "486.23793884"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H30N6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "486.6"
},
{
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)C(C(=O)N1CCN(CC1)C(=O)C2=NC3=CC=CC=C3N2)NC(=O)C4=C
C5=CC=CC=C5N4"
},
{
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)C(C(=O)N1CCN(CC1)C(=O)C2=NC3=CC=CC=C3N2)NC(=O)C4=C
C5=CC=CC=C5N4"
},
{
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 { 114, 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 "486.23793884"
}
},
count {
heavy-atom 36,
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
}
}
}