PC-Compounds ::= {
{
id {
id cid 60356725
},
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 {
br,
o,
o,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
10,
10,
11,
12,
12,
12,
12,
13,
13,
13,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24
},
aid2 {
25,
14,
17,
9,
10,
30,
8,
14,
33,
9,
11,
8,
9,
26,
27,
28,
29,
11,
15,
16,
13,
14,
31,
32,
17,
34,
35,
19,
36,
20,
37,
18,
21,
22,
20,
38,
39,
23,
40,
24,
41,
25,
42,
25,
43
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
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
},
conformers {
{
x {
{ 127619, 10, -4 },
{ 77619, 10, -4 },
{ 112619, 10, -4 },
{ 46783, 10, -4 },
{ 77619, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 92619, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 107619, 10, -4 },
{ 112619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 107619, 10, -4 },
{ 122619, 10, -4 },
{ 112619, 10, -4 },
{ 127619, 10, -4 },
{ 122619, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 48709, 10, -4 },
{ 98445, 10, -4 },
{ 91542, 10, -4 },
{ 80719, 10, -4 },
{ 91793, 10, -4 },
{ 98695, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 101419, 10, -4 },
{ 125719, 10, -4 },
{ 109519, 10, -4 },
{ 133819, 10, -4 }
},
y {
{ -37281, 10, -4 },
{ -264, 10, -3 },
{ 602, 10, -3 },
{ 31388, 10, -4 },
{ 1468, 10, -3 },
{ 15293, 10, -4 },
{ 23341, 10, -4 },
{ 1468, 10, -3 },
{ 23341, 10, -4 },
{ 28341, 10, -4 },
{ 18341, 10, -4 },
{ 602, 10, -3 },
{ -264, 10, -3 },
{ 602, 10, -3 },
{ 33341, 10, -4 },
{ 13341, 10, -4 },
{ -264, 10, -3 },
{ -113, 10, -2 },
{ 28341, 10, -4 },
{ 18341, 10, -4 },
{ -19961, 10, -4 },
{ -113, 10, -2 },
{ -28621, 10, -4 },
{ -19961, 10, -4 },
{ -28621, 10, -4 },
{ 25461, 10, -4 },
{ 29446, 10, -4 },
{ 1256, 10, -3 },
{ 8575, 10, -4 },
{ 37281, 10, -4 },
{ 8141, 10, -4 },
{ 12126, 10, -4 },
{ 2005, 10, -3 },
{ -4761, 10, -4 },
{ -8746, 10, -4 },
{ 39541, 10, -4 },
{ 7141, 10, -4 },
{ 31441, 10, -4 },
{ 15241, 10, -4 },
{ -19961, 10, -4 },
{ -5931, 10, -4 },
{ -3399, 10, -3 },
{ -19961, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
10,
10,
11,
15,
16,
18,
18,
19,
21,
22,
23,
24
},
aid2 {
9,
10,
9,
11,
11,
15,
16,
19,
20,
21,
22,
20,
23,
24,
25,
25
}
}
}
}
}
},
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 { 466, 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 7
},
{
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 '00000371E07B30000010000000000000000000000001600000003060
0000000000005801F400001E0050000001AC0CC19F0431D0B6C99000A803A772740082802DA512
A40999A13874F88868B2C0DD91942108689602C8CBB71D88808E02000000000000200400000000
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-[2-(1H-benzimidazol-2-yl)ethyl]-4-(4-bromophenyl)-4-oxo-
butanamide"
},
{
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-(1H-benzimidazol-2-yl)ethyl]-4-(4-bromophenyl)-4-oxob
utanamide"
},
{
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-(1H-benzimidazol-2-yl)ethyl]-4-(4-bromo
phenyl)-4-oxobutanamide"
},
{
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-(1H-benzimidazol-2-yl)ethyl]-4-(4-bromophenyl)-4-oxob
utanamide"
},
{
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-(1H-benzimidazol-2-yl)ethyl]-4-(4-bromophenyl)-4-oxid
anylidene-butanamide"
},
{
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-(1H-benzimidazol-2-yl)ethyl]-4-(4-bromophenyl)-4-keto
-butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H18BrN3O2/c20-14-7-5-13(6-8-14)17(24)9-10-19(2
5)21-12-11-18-22-15-3-1-2-4-16(15)23-18/h1-8H,9-12H2,(H,21,25)(H,22,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CDGVCGVWSNGHIJ-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 { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "399.05824"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H18BrN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "400.3"
},
{
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)NC(=N2)CCNC(=O)CCC(=O)C3=CC=C(C=C3)Br"
},
{
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)NC(=N2)CCNC(=O)CCC(=O)C3=CC=C(C=C3)Br"
},
{
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 { 748, 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 "399.05824"
}
},
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
}
}
}