PC-Compounds ::= {
{
id {
id cid 53340537
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
24,
25,
26,
26,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
38
},
aid2 {
16,
22,
24,
10,
12,
16,
11,
13,
22,
14,
24,
61,
23,
26,
62,
23,
27,
25,
29,
63,
13,
17,
39,
12,
18,
40,
41,
42,
43,
44,
15,
16,
45,
19,
20,
21,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
23,
25,
28,
27,
31,
32,
30,
64,
30,
33,
34,
35,
65,
36,
66,
37,
67,
38,
68,
36,
69,
70,
38,
71,
72
},
order {
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
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 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 12,
bottom 18,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 15,
bottom 16,
below 45,
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,
70,
71,
72
},
conformers {
{
x {
{ 92619, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 92506, 10, -4 },
{ 82619, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 52619, 10, -4 },
{ 57619, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 78568, 10, -4 },
{ 94598, 10, -4 },
{ 85938, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 103258, 10, -4 },
{ 85938, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 103258, 10, -4 },
{ 94598, 10, -4 },
{ 85719, 10, -4 },
{ 59519, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 83445, 10, -4 },
{ 76542, 10, -4 },
{ 74519, 10, -4 },
{ 92619, 10, -4 },
{ 98819, 10, -4 },
{ 92619, 10, -4 },
{ 52619, 10, -4 },
{ 46419, 10, -4 },
{ 52619, 10, -4 },
{ 57619, 10, -4 },
{ 51419, 10, -4 },
{ 57619, 10, -4 },
{ 61419, 10, -4 },
{ 67619, 10, -4 },
{ 73819, 10, -4 },
{ 73819, 10, -4 },
{ 67619, 10, -4 },
{ 61419, 10, -4 },
{ 88819, 10, -4 },
{ 48709, 10, -4 },
{ 96647, 10, -4 },
{ 72501, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 108628, 10, -4 },
{ 80569, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 108628, 10, -4 },
{ 94598, 10, -4 }
},
y {
{ 8404, 10, -4 },
{ 51705, 10, -4 },
{ -17577, 10, -4 },
{ 17064, 10, -4 },
{ 34385, 10, -4 },
{ -8916, 10, -4 },
{ 51092, 10, -4 },
{ 34998, 10, -4 },
{ -27268, 10, -4 },
{ 25725, 10, -4 },
{ 25725, 10, -4 },
{ 17064, 10, -4 },
{ 34385, 10, -4 },
{ -256, 10, -4 },
{ -256, 10, -4 },
{ 8404, 10, -4 },
{ 25725, 10, -4 },
{ 25725, 10, -4 },
{ -256, 10, -4 },
{ -10256, 10, -4 },
{ 9744, 10, -4 },
{ 43045, 10, -4 },
{ 43045, 10, -4 },
{ -17577, 10, -4 },
{ -26237, 10, -4 },
{ 48045, 10, -4 },
{ 38045, 10, -4 },
{ -35315, 10, -4 },
{ -36986, 10, -4 },
{ -41986, 10, -4 },
{ 53045, 10, -4 },
{ 33045, 10, -4 },
{ -41986, 10, -4 },
{ -51986, 10, -4 },
{ 48045, 10, -4 },
{ 38045, 10, -4 },
{ -51986, 10, -4 },
{ -56986, 10, -4 },
{ 20355, 10, -4 },
{ 31094, 10, -4 },
{ 14944, 10, -4 },
{ 10958, 10, -4 },
{ 36505, 10, -4 },
{ 40491, 10, -4 },
{ -5626, 10, -4 },
{ 19525, 10, -4 },
{ 25725, 10, -4 },
{ 31925, 10, -4 },
{ 31925, 10, -4 },
{ 25725, 10, -4 },
{ 19525, 10, -4 },
{ 5944, 10, -4 },
{ -256, 10, -4 },
{ -6456, 10, -4 },
{ -10256, 10, -4 },
{ -16456, 10, -4 },
{ -10256, 10, -4 },
{ 9744, 10, -4 },
{ 15944, 10, -4 },
{ 9744, 10, -4 },
{ -8916, 10, -4 },
{ 56986, 10, -4 },
{ -22653, 10, -4 },
{ -36593, 10, -4 },
{ 59245, 10, -4 },
{ 26845, 10, -4 },
{ -38886, 10, -4 },
{ -55086, 10, -4 },
{ 51145, 10, -4 },
{ 34945, 10, -4 },
{ -55086, 10, -4 },
{ -63186, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
10,
11,
14,
25,
26,
26,
27,
28,
29,
29,
30,
31,
32,
33,
34,
35,
37
},
aid2 {
23,
26,
23,
27,
25,
29,
17,
18,
6,
28,
27,
31,
32,
30,
30,
33,
34,
35,
36,
37,
38,
36,
38
}
}
}
}
}
},
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 { 905, 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-[(2R,5R)-4-(1H-benzimidazole-2-carbonyl)-2,5-dim
ethyl-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-[(2S)-1-[(2R,5R)-4-[1H-benzimidazol-2-yl(oxo)methyl]-2,5
-dimethyl-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-[(2R,5R)-4-(1H-benzimidazole-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1-oxobuta
n-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-[(2R,5R)-4-(1H-benzimidazole-2-carbonyl)-2,5-dim
ethylpiperazin-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-[(2R,5R)-4-(1H-benzimidazol-2-ylcarbonyl)-2,5-di
methyl-piperazin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]-1H-indole-2-ca
rboxamide"
},
{
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-[(2R,5R)-4-(1H-benzimidazole-2-carbonyl)-2,5-dim
ethyl-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/C29H34N6O3/c1-17-16-35(28(38)25-31-21-12-8-9-13-2
2(21)32-25)18(2)15-34(17)27(37)24(29(3,4)5)33-26(36)23-14-19-10-6-7-11-20(19)3
0-23/h6-14,17-18,24,30H,15-16H2,1-5H3,(H,31,32)(H,33,36)/t17-,18-,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ILLQPCCIUITMNP-QZTZHPFYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "514.26923897"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H34N6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "514.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(C(CN1C(=O)C(C(C)(C)C)NC(=O)C2=CC3=CC=CC=C3N2)C)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 "C[C@@H]1CN([C@@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)C2=CC3=CC=C
C=C3N2)C)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 "514.26923897"
}
},
count {
heavy-atom 38,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}