PC-Compounds ::= {
{
id {
id cid 60376534
},
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
},
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,
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,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23
},
aid2 {
24,
13,
14,
7,
10,
31,
8,
13,
32,
7,
12,
8,
25,
26,
11,
13,
27,
28,
12,
15,
14,
29,
30,
16,
17,
18,
33,
19,
34,
20,
21,
19,
35,
36,
22,
37,
23,
38,
24,
39,
24,
40
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 137619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 82619, 10, -4 },
{ 3732, 10, -3 },
{ 92619, 10, -4 },
{ 3732, 10, -3 },
{ 77619, 10, -4 },
{ 97619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 107619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 112619, 10, -4 },
{ 112619, 10, -4 },
{ 122619, 10, -4 },
{ 122619, 10, -4 },
{ 127619, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 76793, 10, -4 },
{ 83695, 10, -4 },
{ 98445, 10, -4 },
{ 91542, 10, -4 },
{ 48709, 10, -4 },
{ 64519, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 109519, 10, -4 },
{ 109519, 10, -4 },
{ 125719, 10, -4 },
{ 125719, 10, -4 }
},
y {
{ -1563, 10, -3 },
{ 1035, 10, -3 },
{ -24291, 10, -4 },
{ 18398, 10, -4 },
{ 169, 10, -3 },
{ 2303, 10, -4 },
{ 1035, 10, -3 },
{ 1035, 10, -3 },
{ -697, 10, -3 },
{ 1535, 10, -3 },
{ -697, 10, -3 },
{ 535, 10, -3 },
{ 169, 10, -3 },
{ -1563, 10, -3 },
{ 2035, 10, -3 },
{ 35, 10, -3 },
{ -1563, 10, -3 },
{ 1535, 10, -3 },
{ 535, 10, -3 },
{ -24291, 10, -4 },
{ -697, 10, -3 },
{ -24291, 10, -4 },
{ -697, 10, -3 },
{ -1563, 10, -3 },
{ 12471, 10, -4 },
{ 16456, 10, -4 },
{ -9091, 10, -4 },
{ -13076, 10, -4 },
{ -485, 10, -3 },
{ -864, 10, -4 },
{ 24291, 10, -4 },
{ -3679, 10, -4 },
{ 2655, 10, -3 },
{ -585, 10, -3 },
{ 1845, 10, -3 },
{ 225, 10, -3 },
{ -2966, 10, -3 },
{ -1601, 10, -4 },
{ -2966, 10, -3 },
{ -1601, 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,
12,
15,
16,
17,
17,
18,
20,
21,
22,
23
},
aid2 {
7,
10,
7,
12,
12,
15,
16,
18,
19,
20,
21,
19,
22,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 452, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 6
},
{
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 "2021.10.14"
},
value binary '00000371E07B30000010000000000000000000000001600000003060
0000000000005801F400001E0050000001AC0CC19F0431D0B6C99000A803A772740082802DA512
A40999A13874F88868B2C09D91942108689602C8CBB71D88808E02000000000000200400000000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-4-oxo-but
anamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-4-oxobuta
namide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophe
nyl)-4-oxobutanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-4-oxobuta
namide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-4-oxidany
lidene-butanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-4-keto-bu
tyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H16BrN3O2/c19-13-7-5-12(6-8-13)16(23)9-10-18(2
4)20-11-17-21-14-3-1-2-4-15(14)22-17/h1-8H,9-11H2,(H,20,24)(H,21,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SPDGBXOMSIWAGD-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 26, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "385.04259"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H16BrN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "386.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C(=C1)NC(=N2)CNC(=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 "2021.10.14"
},
value sval "C1=CC=C2C(=C1)NC(=N2)CNC(=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 "2021.10.14"
},
value fval { 748, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "385.04259"
}
},
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
}
}
}