PC-Compounds ::= {
{
id {
id cid 53340657
},
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 {
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,
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,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
24,
25,
25,
26,
26,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37
},
aid2 {
15,
21,
22,
10,
14,
15,
13,
16,
21,
12,
22,
58,
23,
26,
59,
24,
28,
60,
23,
27,
13,
17,
38,
12,
18,
19,
20,
15,
39,
40,
41,
16,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
23,
24,
25,
29,
61,
27,
30,
31,
29,
32,
33,
34,
62,
35,
63,
36,
64,
37,
65,
35,
66,
67,
37,
68,
69
},
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,
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 10,
above 4,
top 13,
bottom 17,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 11,
bottom 15,
below 39,
parity clockwise,
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
},
conformers {
{
x {
{ 77619, 10, -4 },
{ 127619, 10, -4 },
{ 67619, 10, -4 },
{ 92619, 10, -4 },
{ 112619, 10, -4 },
{ 67619, 10, -4 },
{ 123568, 10, -4 },
{ 46783, 10, -4 },
{ 137506, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 77619, 10, -4 },
{ 107619, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 107619, 10, -4 },
{ 92619, 10, -4 },
{ 87619, 10, -4 },
{ 73958, 10, -4 },
{ 91279, 10, -4 },
{ 122619, 10, -4 },
{ 62619, 10, -4 },
{ 127619, 10, -4 },
{ 52619, 10, -4 },
{ 46783, 10, -4 },
{ 130938, 10, -4 },
{ 139598, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 130938, 10, -4 },
{ 148258, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 139598, 10, -4 },
{ 148258, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 91419, 10, -4 },
{ 74519, 10, -4 },
{ 113445, 10, -4 },
{ 106542, 10, -4 },
{ 91793, 10, -4 },
{ 98695, 10, -4 },
{ 106542, 10, -4 },
{ 113445, 10, -4 },
{ 97988, 10, -4 },
{ 89519, 10, -4 },
{ 87249, 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 },
{ 117501, 10, -4 },
{ 48709, 10, -4 },
{ 48709, 10, -4 },
{ 125568, 10, -4 },
{ 153628, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 139598, 10, -4 },
{ 153628, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 19704, 10, -4 },
{ 19704, 10, -4 },
{ -14936, 10, -4 },
{ 11044, 10, -4 },
{ 11044, 10, -4 },
{ 2384, 10, -4 },
{ -6694, 10, -4 },
{ -14324, 10, -4 },
{ 1353, 10, -4 },
{ 19704, 10, -4 },
{ -6276, 10, -4 },
{ 2384, 10, -4 },
{ 19704, 10, -4 },
{ 2384, 10, -4 },
{ 11044, 10, -4 },
{ 2384, 10, -4 },
{ 28365, 10, -4 },
{ -14936, 10, -4 },
{ -11276, 10, -4 },
{ -1276, 10, -4 },
{ 11044, 10, -4 },
{ -6276, 10, -4 },
{ 2384, 10, -4 },
{ -6276, 10, -4 },
{ 1771, 10, -4 },
{ -13365, 10, -4 },
{ -8365, 10, -4 },
{ -11276, 10, -4 },
{ -1276, 10, -4 },
{ -23365, 10, -4 },
{ -13365, 10, -4 },
{ -16276, 10, -4 },
{ 3724, 10, -4 },
{ -28365, 10, -4 },
{ -23365, 10, -4 },
{ -11276, 10, -4 },
{ -1276, 10, -4 },
{ 19704, 10, -4 },
{ 7753, 10, -4 },
{ 21825, 10, -4 },
{ 2581, 10, -3 },
{ 263, 10, -4 },
{ -3722, 10, -4 },
{ -3722, 10, -4 },
{ 263, 10, -4 },
{ 31465, 10, -4 },
{ 33734, 10, -4 },
{ 25265, 10, -4 },
{ -18036, 10, -4 },
{ -20306, 10, -4 },
{ -11836, 10, -4 },
{ -5907, 10, -4 },
{ -14376, 10, -4 },
{ -16646, 10, -4 },
{ -6646, 10, -4 },
{ 1824, 10, -4 },
{ 4093, 10, -4 },
{ 7753, 10, -4 },
{ -7972, 10, -4 },
{ -20217, 10, -4 },
{ 7664, 10, -4 },
{ -26465, 10, -4 },
{ -10265, 10, -4 },
{ -22476, 10, -4 },
{ 9924, 10, -4 },
{ -34565, 10, -4 },
{ -26465, 10, -4 },
{ -14376, 10, -4 },
{ 1824, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
10,
12,
24,
25,
26,
26,
27,
28,
28,
29,
30,
31,
32,
33,
34,
36
},
aid2 {
23,
26,
24,
28,
23,
27,
17,
6,
25,
29,
27,
30,
31,
29,
32,
33,
34,
35,
36,
37,
35,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.06.29"
},
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 { 875, 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 '00000371F07BB000000000000000000000000000000162C000003C60
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-[(1S)-1-[4-(1H-benzimidazole-2-carbonyl)-2-methyl-pipera
zine-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-[(2S)-1-[4-[1H-benzimidazol-2-yl(oxo)methyl]-2-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-[(2S)-1-[4-(1H-benzimidazole-2-carb
onyl)-2-methylpiperazin-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-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)-2-methylpiperaz
in-1-yl]-3,3-dimethyl-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-[(2S)-1-[4-(1H-benzimidazol-2-ylcarbonyl)-2-methyl-piper
azin-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-[(1S)-1-[4-(1H-benzimidazole-2-carbonyl)-2-methyl-pipera
zine-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/C28H32N6O3/c1-17-16-33(27(37)24-30-20-11-7-8-12-2
1(20)31-24)13-14-34(17)26(36)23(28(2,3)4)32-25(35)22-15-18-9-5-6-10-19(18)29-2
2/h5-12,15,17,23,29H,13-14,16H2,1-4H3,(H,30,31)(H,32,35)/t17?,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OPWDFWTVCNUGHW-IRCUZVAFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "500.25358890"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H32N6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "500.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(CCN1C(=O)C(C(C)(C)C)NC(=O)C2=CC3=CC=CC=C3N2)C(=O)C4=
NC5=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 "CC1CN(CCN1C(=O)[C@H](C(C)(C)C)NC(=O)C2=CC3=CC=CC=C3N2)C(=O
)C4=NC5=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 "500.25358890"
}
},
count {
heavy-atom 37,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}