PC-Compounds ::= {
{
id {
id cid 52660074
},
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
},
element {
o,
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,
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,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
13,
7,
13,
34,
9,
12,
35,
9,
14,
15,
18,
39,
7,
8,
10,
27,
9,
28,
11,
29,
30,
31,
32,
33,
36,
37,
38,
14,
17,
15,
20,
16,
19,
40,
21,
41,
19,
23,
24,
22,
42,
22,
43,
44,
25,
45,
26,
46,
26,
47,
48
},
order {
double,
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,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 10,
bottom 8,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 9,
bottom 6,
below 28,
parity counterclockwise,
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
},
conformers {
{
x {
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 92506, 10, -4 },
{ 67619, 10, -4 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 82619, 10, -4 },
{ 3732, 10, -3 },
{ 77619, 10, -4 },
{ 3732, 10, -3 },
{ 82619, 10, -4 },
{ 78568, 10, -4 },
{ 2866, 10, -3 },
{ 94598, 10, -4 },
{ 85938, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 103258, 10, -4 },
{ 85938, 10, -4 },
{ 103258, 10, -4 },
{ 94598, 10, -4 },
{ 61419, 10, -4 },
{ 68819, 10, -4 },
{ 76542, 10, -4 },
{ 83445, 10, -4 },
{ 67988, 10, -4 },
{ 59519, 10, -4 },
{ 57249, 10, -4 },
{ 64519, 10, -4 },
{ 48709, 10, -4 },
{ 87988, 10, -4 },
{ 85719, 10, -4 },
{ 77249, 10, -4 },
{ 96647, 10, -4 },
{ 72501, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 108628, 10, -4 },
{ 80569, 10, -4 },
{ 108628, 10, -4 },
{ 94598, 10, -4 }
},
y {
{ 15374, 10, -4 },
{ 6714, 10, -4 },
{ 23422, 10, -4 },
{ 7327, 10, -4 },
{ -2977, 10, -4 },
{ 24035, 10, -4 },
{ 15374, 10, -4 },
{ 24035, 10, -4 },
{ 15374, 10, -4 },
{ 32695, 10, -4 },
{ 32695, 10, -4 },
{ 20374, 10, -4 },
{ 6714, 10, -4 },
{ 10374, 10, -4 },
{ -1946, 10, -4 },
{ -11024, 10, -4 },
{ 25374, 10, -4 },
{ -12695, 10, -4 },
{ -17695, 10, -4 },
{ 5374, 10, -4 },
{ 20374, 10, -4 },
{ 10374, 10, -4 },
{ -17695, 10, -4 },
{ -27695, 10, -4 },
{ -27695, 10, -4 },
{ -32695, 10, -4 },
{ 24035, 10, -4 },
{ 15374, 10, -4 },
{ 17929, 10, -4 },
{ 21914, 10, -4 },
{ 35795, 10, -4 },
{ 38064, 10, -4 },
{ 29595, 10, -4 },
{ 1345, 10, -4 },
{ 29315, 10, -4 },
{ 29595, 10, -4 },
{ 38064, 10, -4 },
{ 35795, 10, -4 },
{ 1638, 10, -4 },
{ -12303, 10, -4 },
{ 31574, 10, -4 },
{ -826, 10, -4 },
{ 23474, 10, -4 },
{ 7274, 10, -4 },
{ -14595, 10, -4 },
{ -30795, 10, -4 },
{ -30795, 10, -4 },
{ -38895, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
5,
5,
6,
7,
12,
12,
14,
15,
16,
17,
18,
18,
19,
20,
21,
23,
24,
25
},
aid2 {
9,
12,
9,
14,
15,
18,
10,
2,
14,
17,
20,
16,
19,
21,
19,
23,
24,
22,
22,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 498, 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 2
},
{
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 '00000371E07BA000000000000000000000000000000162C000003060
0000000000005801FE00001E00100000000D28C19F0433D0F6C99000A8032772740082802DA712
A00999A1B874D88868F2C09DB1942108689602C8C9A71889809E00000000000200200000000000
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-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methyl-butyl]-1H-ind
ole-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-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1H-indo
le-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-[(1R,2S)-1-(1H-benzimidazol-
2-yl)-2-methylbutyl]-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-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1H-indo
le-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-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methyl-butyl]-1H-ind
ole-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-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methyl-butyl]-1H-ind
ole-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/C21H22N4O/c1-3-13(2)19(20-23-16-10-6-7-11-17(16)2
4-20)25-21(26)18-12-14-8-4-5-9-15(14)22-18/h4-13,19,22H,3H2,1-2H3,(H,23,24)(H,
25,26)/t13-,19+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FIABQYZGVZZHPY-ORAYPTAESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "346.17936134"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H22N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "346.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C(C1=NC2=CC=CC=C2N1)NC(=O)C3=CC4=CC=CC=C4N3"
},
{
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@H](C)[C@H](C1=NC2=CC=CC=C2N1)NC(=O)C3=CC4=CC=CC=C4N3"
},
{
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 { 736, 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 "346.17936134"
}
},
count {
heavy-atom 26,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}