PC-Compounds ::= {
{
id {
id cid 60219111
},
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
},
element {
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23
},
aid2 {
16,
6,
7,
13,
6,
9,
8,
16,
26,
10,
11,
30,
8,
9,
15,
24,
25,
17,
14,
16,
12,
18,
14,
19,
27,
28,
29,
31,
20,
32,
21,
33,
22,
34,
23,
35,
21,
36,
37,
23,
38,
39
},
order {
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 67619, 10, -4 },
{ 78568, 10, -4 },
{ 92506, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 82619, 10, -4 },
{ 85938, 10, -4 },
{ 77619, 10, -4 },
{ 94598, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 68783, 10, -4 },
{ 46783, 10, -4 },
{ 85938, 10, -4 },
{ 62619, 10, -4 },
{ 103258, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 94598, 10, -4 },
{ 103258, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 76542, 10, -4 },
{ 83445, 10, -4 },
{ 64519, 10, -4 },
{ 70061, 10, -4 },
{ 62716, 10, -4 },
{ 67504, 10, -4 },
{ 48709, 10, -4 },
{ 48709, 10, -4 },
{ 80569, 10, -4 },
{ 108628, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 94598, 10, -4 },
{ 108628, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -25725, 10, -4 },
{ 9334, 10, -4 },
{ 1287, 10, -4 },
{ -8404, 10, -4 },
{ -25112, 10, -4 },
{ 256, 10, -4 },
{ 16005, 10, -4 },
{ -8404, 10, -4 },
{ 11005, 10, -4 },
{ -17064, 10, -4 },
{ -22064, 10, -4 },
{ -12064, 10, -4 },
{ 11396, 10, -4 },
{ -9017, 10, -4 },
{ 26005, 10, -4 },
{ -17064, 10, -4 },
{ 16005, 10, -4 },
{ -27064, 10, -4 },
{ -7064, 10, -4 },
{ 31005, 10, -4 },
{ 26005, 10, -4 },
{ -22064, 10, -4 },
{ -12064, 10, -4 },
{ -1451, 10, -3 },
{ -10525, 10, -4 },
{ -3035, 10, -4 },
{ 17463, 10, -4 },
{ 12675, 10, -4 },
{ 5329, 10, -4 },
{ -31005, 10, -4 },
{ -3124, 10, -4 },
{ 29105, 10, -4 },
{ 12905, 10, -4 },
{ -33264, 10, -4 },
{ -864, 10, -4 },
{ 37205, 10, -4 },
{ 29105, 10, -4 },
{ -25164, 10, -4 },
{ -8964, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
5,
5,
7,
7,
9,
10,
11,
11,
12,
12,
15,
17,
18,
19,
20,
22
},
aid2 {
6,
7,
6,
9,
10,
11,
9,
15,
17,
14,
12,
18,
14,
19,
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 { 443, 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 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 3
},
{
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
0000000000005801FE00001E00100000000C08C19F0433D0F7CD9000A8032772740082802D2712
A009D9A1B874D88868F2C09DB1942108689602C8C9A71889809E00000000000200200000000000
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-methylbenzimidazol-2-yl)methyl]-1H-indole-2-carboxam
ide"
},
{
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-methyl-2-benzimidazolyl)methyl]-1H-indole-2-carboxam
ide"
},
{
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-methylbenzimidazol-2-yl)methyl]-1H-ind
ole-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-methylbenzimidazol-2-yl)methyl]-1H-indole-2-carboxam
ide"
},
{
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-methylbenzimidazol-2-yl)methyl]-1H-indole-2-carboxam
ide"
},
{
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-methylbenzimidazol-2-yl)methyl]-1H-indole-2-carboxam
ide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H16N4O/c1-22-16-9-5-4-8-14(16)21-17(22)11-19-1
8(23)15-10-12-6-2-3-7-13(12)20-15/h2-10,20H,11H2,1H3,(H,19,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LSIOMOLLLBFQRD-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 { 27, 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 "304.13241115"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H16N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "304.3"
},
{
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=C2N=C1CNC(=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 "CN1C2=CC=CC=C2N=C1CNC(=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 { 627, 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 "304.13241115"
}
},
count {
heavy-atom 23,
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
}
}
}