PC-Compounds ::= {
{
id {
id cid 60219816
},
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
},
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,
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,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24
},
aid2 {
15,
6,
9,
11,
8,
15,
31,
12,
13,
34,
10,
11,
7,
25,
26,
8,
27,
28,
29,
30,
10,
16,
18,
32,
15,
17,
14,
20,
17,
21,
19,
33,
35,
22,
36,
22,
37,
23,
38,
24,
39,
40,
24,
41,
42
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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,
40,
41,
42
},
conformers {
{
x {
{ 67619, 10, -4 },
{ 97619, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 100938, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 77619, 10, -4 },
{ 107506, 10, -4 },
{ 109568, 10, -4 },
{ 93568, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 114949, 10, -4 },
{ 46783, 10, -4 },
{ 119073, 10, -4 },
{ 124454, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 126516, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 91542, 10, -4 },
{ 98445, 10, -4 },
{ 83695, 10, -4 },
{ 76793, 10, -4 },
{ 76542, 10, -4 },
{ 83445, 10, -4 },
{ 64519, 10, -4 },
{ 87501, 10, -4 },
{ 11367, 10, -3 },
{ 48709, 10, -4 },
{ 48709, 10, -4 },
{ 120352, 10, -4 },
{ 129069, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 13241, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -22555, 10, -4 },
{ 12086, 10, -4 },
{ -5234, 10, -4 },
{ -21942, 10, -4 },
{ 27835, 10, -4 },
{ 3426, 10, -4 },
{ 3426, 10, -4 },
{ -5234, 10, -4 },
{ 13117, 10, -4 },
{ 22902, 10, -4 },
{ 21164, 10, -4 },
{ -13894, 10, -4 },
{ -18894, 10, -4 },
{ -8894, 10, -4 },
{ -13894, 10, -4 },
{ 6438, 10, -4 },
{ -5847, 10, -4 },
{ 26008, 10, -4 },
{ 9545, 10, -4 },
{ -23894, 10, -4 },
{ -3894, 10, -4 },
{ 1933, 10, -3 },
{ -18894, 10, -4 },
{ -8894, 10, -4 },
{ -268, 10, -3 },
{ 1306, 10, -4 },
{ 9532, 10, -4 },
{ 5547, 10, -4 },
{ -1134, 10, -3 },
{ -7355, 10, -4 },
{ 135, 10, -4 },
{ 22443, 10, -4 },
{ 372, 10, -4 },
{ -27835, 10, -4 },
{ 46, 10, -4 },
{ 32075, 10, -4 },
{ 5404, 10, -4 },
{ -30094, 10, -4 },
{ 2306, 10, -4 },
{ 21256, 10, -4 },
{ -21994, 10, -4 },
{ -5794, 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,
4,
4,
5,
5,
9,
9,
10,
12,
13,
13,
14,
14,
16,
18,
19,
20,
21,
23
},
aid2 {
9,
11,
12,
13,
10,
11,
10,
16,
18,
17,
14,
20,
17,
21,
19,
22,
22,
23,
24,
24
}
}
}
}
}
},
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 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
0000000000005801FE00001E00100000000C08C19E0435D0F7CD9000A8032573740082802D3712
A009D9A1B874D88868F2C0DDB1942108689602C8C9A71889809E00000000000200200000000000
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-[3-(benzimidazol-1-yl)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-[3-(1-benzimidazolyl)propyl]-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-[3-(benzimidazol-1-yl)propyl]-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-[3-(benzimidazol-1-yl)propyl]-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-[3-(benzimidazol-1-yl)propyl]-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-[3-(benzimidazol-1-yl)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/C19H18N4O/c24-19(17-12-14-6-1-2-7-15(14)22-17)20-
10-5-11-23-13-21-16-8-3-4-9-18(16)23/h1-4,6-9,12-13,22H,5,10-11H2,(H,20,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KQMCAWNFFJLKDE-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 { 32, 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 "318.14806121"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H18N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "318.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C=C(N2)C(=O)NCCCN3C=NC4=CC=CC=C43"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C=C(N2)C(=O)NCCCN3C=NC4=CC=CC=C43"
},
{
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 "318.14806121"
}
},
count {
heavy-atom 24,
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
}
}
}