PC-Compounds ::= {
{
id {
id cid 60178509
},
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
},
element {
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
13,
13,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
24,
24,
25,
25,
25
},
aid2 {
12,
24,
25,
7,
8,
16,
12,
13,
33,
11,
19,
34,
14,
19,
9,
15,
10,
12,
10,
18,
26,
14,
17,
17,
20,
21,
22,
27,
28,
29,
30,
31,
23,
32,
24,
21,
35,
36,
23,
37,
38,
39,
40,
41,
42,
43
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 59409, 10, -4 },
{ 124348, 10, -4 },
{ 41671, 10, -4 },
{ 68069, 10, -4 },
{ 103512, 10, -4 },
{ 103512, 10, -4 },
{ 35, 10, -1 },
{ 50749, 10, -4 },
{ 4, 10, 0 },
{ 49718, 10, -4 },
{ 9405, 10, -3 },
{ 59409, 10, -4 },
{ 7673, 10, -3 },
{ 9405, 10, -3 },
{ 25, 10, -1 },
{ 39609, 10, -4 },
{ 8539, 10, -3 },
{ 35, 10, -1 },
{ 109348, 10, -4 },
{ 7673, 10, -3 },
{ 8539, 10, -3 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 119348, 10, -4 },
{ 134348, 10, -4 },
{ 54333, 10, -4 },
{ 219, 10, -2 },
{ 33542, 10, -4 },
{ 3833, 10, -3 },
{ 45675, 10, -4 },
{ 8539, 10, -3 },
{ 381, 10, -2 },
{ 68069, 10, -4 },
{ 105438, 10, -4 },
{ 7136, 10, -3 },
{ 8539, 10, -3 },
{ 138, 10, -2 },
{ 219, 10, -2 },
{ 125174, 10, -4 },
{ 118272, 10, -4 },
{ 134348, 10, -4 },
{ 140548, 10, -4 },
{ 134348, 10, -4 }
},
y {
{ -1532, 10, -3 },
{ -1898, 10, -3 },
{ -4371, 10, -4 },
{ -32, 10, -3 },
{ -2272, 10, -4 },
{ -18367, 10, -4 },
{ 2999, 10, -4 },
{ -32, 10, -3 },
{ 1166, 10, -3 },
{ 9567, 10, -4 },
{ -532, 10, -3 },
{ -532, 10, -3 },
{ -532, 10, -3 },
{ -1532, 10, -3 },
{ 2999, 10, -4 },
{ -14156, 10, -4 },
{ -32, 10, -3 },
{ 2032, 10, -3 },
{ -1032, 10, -3 },
{ -1532, 10, -3 },
{ -2032, 10, -3 },
{ 1166, 10, -3 },
{ 2032, 10, -3 },
{ -1032, 10, -3 },
{ -1898, 10, -3 },
{ 13708, 10, -4 },
{ -237, 10, -3 },
{ -12877, 10, -4 },
{ -20223, 10, -4 },
{ -15434, 10, -4 },
{ 588, 10, -3 },
{ 25689, 10, -4 },
{ 588, 10, -3 },
{ 3621, 10, -4 },
{ -1842, 10, -3 },
{ -2652, 10, -3 },
{ 1166, 10, -3 },
{ 25689, 10, -4 },
{ -8199, 10, -4 },
{ -4214, 10, -4 },
{ -2518, 10, -3 },
{ -1898, 10, -3 },
{ -1278, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
6,
6,
7,
7,
8,
9,
9,
11,
11,
13,
13,
14,
15,
18,
20,
22
},
aid2 {
7,
8,
11,
19,
14,
19,
9,
15,
10,
10,
18,
14,
17,
17,
20,
21,
22,
23,
21,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 488, 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 3
},
{
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 2
},
{
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 '00000371E07BB000000000000000000000000000000162C000003060
0000000000005801FE00001E00100000000C08A19F0633D0F7CD9400A8032772740482802DA712
A009D921B874D88A68F2C0DDF1952508689402D8C9A71889809E00008000040200200001000008
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-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methyl-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-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methyl-2-indo
lecarboxamide"
},
{
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-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1
-methylindole-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-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylindole-
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-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methyl-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-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methyl-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/C19H18N4O2/c1-23-16-6-4-3-5-12(16)9-17(23)19(24)2
0-13-7-8-14-15(10-13)22-18(21-14)11-25-2/h3-10H,11H2,1-2H3,(H,20,24)(H,21,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MYTVVDZHVISYHC-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 { 24, 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 "334.14297583"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H18N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2=CC=CC=C2C=C1C(=O)NC3=CC4=C(C=C3)N=C(N4)COC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2=CC=CC=C2C=C1C(=O)NC3=CC4=C(C=C3)N=C(N4)COC"
},
{
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 { 719, 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 "334.14297583"
}
},
count {
heavy-atom 25,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}