PC-Compounds ::= {
{
id {
id cid 56347993
},
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
13,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27
},
aid2 {
13,
8,
9,
12,
10,
11,
13,
12,
15,
38,
12,
16,
14,
18,
39,
8,
10,
28,
29,
30,
31,
11,
32,
33,
34,
35,
36,
37,
14,
17,
16,
20,
21,
19,
40,
19,
22,
23,
24,
41,
25,
42,
26,
43,
27,
44,
25,
45,
46,
27,
47,
48
},
order {
double,
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,
double,
single,
double,
double,
single,
single,
single,
double,
double,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 67619, 10, -4 },
{ 74242, 10, -4 },
{ 67619, 10, -4 },
{ 674, 10, -2 },
{ 8345, 10, -3 },
{ 46783, 10, -4 },
{ 84393, 10, -4 },
{ 82902, 10, -4 },
{ 64933, 10, -4 },
{ 77591, 10, -4 },
{ 61986, 10, -4 },
{ 74989, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 71146, 10, -4 },
{ 81118, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 66808, 10, -4 },
{ 86752, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 72441, 10, -4 },
{ 82413, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 87885, 10, -4 },
{ 90164, 10, -4 },
{ 89085, 10, -4 },
{ 8473, 10, -3 },
{ 64009, 10, -4 },
{ 5875, 10, -3 },
{ 75763, 10, -4 },
{ 8296, 10, -3 },
{ 56616, 10, -4 },
{ 57768, 10, -4 },
{ 6138, 10, -3 },
{ 48709, 10, -4 },
{ 48709, 10, -4 },
{ 60625, 10, -4 },
{ 92934, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 69751, 10, -4 },
{ 85905, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -38192, 10, -4 },
{ 6, 10, -2 },
{ -20872, 10, -4 },
{ 16993, 10, -4 },
{ 1579, 10, -3 },
{ -3758, 10, -3 },
{ -14289, 10, -4 },
{ -44, 10, -2 },
{ -3054, 10, -4 },
{ -21619, 10, -4 },
{ -1261, 10, -3 },
{ 10572, 10, -4 },
{ -29532, 10, -4 },
{ -29532, 10, -4 },
{ 26201, 10, -4 },
{ 25453, 10, -4 },
{ -21485, 10, -4 },
{ -34532, 10, -4 },
{ -24532, 10, -4 },
{ 3521, 10, -3 },
{ 33716, 10, -4 },
{ -39532, 10, -4 },
{ -19532, 10, -4 },
{ 43473, 10, -4 },
{ 42726, 10, -4 },
{ -34532, 10, -4 },
{ -24532, 10, -4 },
{ -19412, 10, -4 },
{ -12024, 10, -4 },
{ -4864, 10, -4 },
{ 1524, 10, -4 },
{ 3077, 10, -4 },
{ -2591, 10, -4 },
{ -27544, 10, -4 },
{ -24719, 10, -4 },
{ -951, 10, -3 },
{ -17154, 10, -4 },
{ 15512, 10, -4 },
{ -43473, 10, -4 },
{ -15592, 10, -4 },
{ 35674, 10, -4 },
{ 33252, 10, -4 },
{ -45732, 10, -4 },
{ -13332, 10, -4 },
{ 49059, 10, -4 },
{ 47848, 10, -4 },
{ -37632, 10, -4 },
{ -21432, 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 {
4,
4,
5,
5,
6,
6,
14,
15,
15,
16,
17,
18,
18,
19,
20,
21,
22,
23,
24,
26
},
aid2 {
12,
15,
12,
16,
14,
18,
17,
16,
20,
21,
19,
19,
22,
23,
24,
25,
26,
27,
25,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 543, 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 2
},
{
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
0000058000005801FE00001E00100000000C08C19E0431D0F7C99000A8032572740082802DA712
A0099921B874D88868F2C0DDB1942108689602C8C9A71889809E00000000000200200000000000
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 "[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-2-y
l)methanone"
},
{
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 "[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-2-y
l)methanone"
},
{
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 "[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1H
-indol-2-yl)methanone"
},
{
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 "[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-2-y
l)methanone"
},
{
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 "[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-2-y
l)methanone"
},
{
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 "[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1H-indol-2-y
l)methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H21N5O/c27-20(19-14-15-6-1-2-7-16(15)22-19)25-
10-5-11-26(13-12-25)21-23-17-8-3-4-9-18(17)24-21/h1-4,6-9,14,22H,5,10-13H2,(H,
23,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WGMDFYKCKGDIED-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 { 37, 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 "359.17461031"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H21N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "359.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CCN(C1)C(=O)C2=CC3=CC=CC=C3N2)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 "C1CN(CCN(C1)C(=O)C2=CC3=CC=CC=C3N2)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 { 68, 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 "359.17461031"
}
},
count {
heavy-atom 27,
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
}
}
}