PC-Compounds ::= {
{
id {
id cid 56348390
},
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,
49,
50,
51,
52,
53,
54
},
element {
br,
o,
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,
c,
h,
h,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29
},
aid2 {
30,
15,
24,
10,
11,
14,
12,
13,
15,
14,
17,
43,
14,
18,
19,
24,
48,
10,
12,
31,
32,
33,
34,
13,
35,
36,
37,
38,
39,
40,
16,
19,
41,
42,
18,
20,
21,
44,
45,
22,
46,
23,
47,
23,
49,
50,
25,
26,
27,
28,
51,
29,
52,
30,
53,
30,
54
},
order {
single,
double,
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,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 161129, 10, -4 },
{ 94282, 10, -4 },
{ 128826, 10, -4 },
{ 62619, 10, -4 },
{ 84525, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 119069, 10, -4 },
{ 76707, 10, -4 },
{ 66958, 10, -4 },
{ 66958, 10, -4 },
{ 84525, 10, -4 },
{ 76707, 10, -4 },
{ 52619, 10, -4 },
{ 93535, 10, -4 },
{ 101797, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 110807, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 128079, 10, -4 },
{ 136341, 10, -4 },
{ 135594, 10, -4 },
{ 145351, 10, -4 },
{ 143857, 10, -4 },
{ 153614, 10, -4 },
{ 152866, 10, -4 },
{ 74017, 10, -4 },
{ 81554, 10, -4 },
{ 60913, 10, -4 },
{ 66958, 10, -4 },
{ 66958, 10, -4 },
{ 60913, 10, -4 },
{ 87215, 10, -4 },
{ 9057, 10, -3 },
{ 81554, 10, -4 },
{ 74017, 10, -4 },
{ 97468, 10, -4 },
{ 105417, 10, -4 },
{ 48709, 10, -4 },
{ 115136, 10, -4 },
{ 107188, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 118606, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 130008, 10, -4 },
{ 145814, 10, -4 },
{ 143393, 10, -4 },
{ 1592, 10, -2 }
},
y {
{ -17547, 10, -4 },
{ 17547, 10, -4 },
{ 14958, 10, -4 },
{ -1764, 10, -4 },
{ 3236, 10, -4 },
{ 6283, 10, -4 },
{ -9811, 10, -4 },
{ 647, 10, -4 },
{ -12999, 10, -4 },
{ -10774, 10, -4 },
{ 7246, 10, -4 },
{ -6764, 10, -4 },
{ 9471, 10, -4 },
{ -1764, 10, -4 },
{ 7575, 10, -4 },
{ 1942, 10, -4 },
{ 3236, 10, -4 },
{ -6764, 10, -4 },
{ 628, 10, -3 },
{ 8236, 10, -4 },
{ -11764, 10, -4 },
{ 3236, 10, -4 },
{ -6764, 10, -4 },
{ 4986, 10, -4 },
{ -647, 10, -4 },
{ -10619, 10, -4 },
{ 3692, 10, -4 },
{ -16252, 10, -4 },
{ -1942, 10, -4 },
{ -11914, 10, -4 },
{ -18585, 10, -4 },
{ -16865, 10, -4 },
{ -12153, 10, -4 },
{ -16974, 10, -4 },
{ 13446, 10, -4 },
{ 8625, 10, -4 },
{ -1235, 10, -3 },
{ -5384, 10, -4 },
{ 13336, 10, -4 },
{ 15057, 10, -4 },
{ -2497, 10, -4 },
{ -3092, 10, -4 },
{ 12176, 10, -4 },
{ 10719, 10, -4 },
{ 11314, 10, -4 },
{ 14436, 10, -4 },
{ -17964, 10, -4 },
{ -5535, 10, -4 },
{ 6336, 10, -4 },
{ -9864, 10, -4 },
{ -13309, 10, -4 },
{ 9874, 10, -4 },
{ -22435, 10, -4 },
{ 749, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
17,
17,
18,
20,
21,
22,
25,
25,
26,
27,
28,
29
},
aid2 {
14,
17,
14,
18,
18,
20,
21,
22,
23,
23,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 598, 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 4
},
{
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 '00000371E07BB0000010000000000000000000000001600000003060
0000058000005801F400001E0050000001AC08C19E0431D0B7C99000A8032572740082802DA512
A40999A13874F88868BAC0DD91942108689602C8CBB71888008E02000000000000200400000000
000040000000000000'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-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxo-pr
opyl]-4-bromo-benzamide"
},
{
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-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopro
pyl]-4-bromobenzamide"
},
{
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-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-
1-yl]-3-oxopropyl]-4-bromobenzamide"
},
{
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-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopro
pyl]-4-bromobenzamide"
},
{
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-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxidan
ylidene-propyl]-4-bromanyl-benzamide"
},
{
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-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-keto-p
ropyl]-4-bromo-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H24BrN5O2/c23-17-8-6-16(7-9-17)21(30)24-11-10-
20(29)27-12-3-13-28(15-14-27)22-25-18-4-1-2-5-19(18)26-22/h1-2,4-9H,3,10-15H2,
(H,24,30)(H,25,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SEBJAIZAEPTIMX-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 "469.11134"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H24BrN5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "470.4"
},
{
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)CCNC(=O)C2=CC=C(C=C2)Br)C3=NC4=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 "C1CN(CCN(C1)C(=O)CCNC(=O)C2=CC=C(C=C2)Br)C3=NC4=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 { 813, 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 "469.11134"
}
},
count {
heavy-atom 30,
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
}
}
}