PC-Compounds ::= {
{
id {
id cid 60174659
},
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
},
element {
o,
o,
o,
n,
n,
n,
n,
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,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
12,
13,
14,
20,
16,
8,
9,
10,
11,
16,
39,
21,
22,
47,
21,
23,
11,
14,
28,
12,
29,
30,
13,
31,
32,
33,
34,
35,
36,
37,
38,
15,
19,
40,
17,
18,
41,
42,
21,
43,
44,
20,
45,
46,
23,
24,
25,
26,
48,
27,
49,
27,
50,
51
},
order {
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 11,
bottom 14,
below 28,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 82619, 10, -4 },
{ 113497, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 97619, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 107619, 10, -4 },
{ 113497, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 62619, 10, -4 },
{ 123007, 10, -4 },
{ 123007, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 91419, 10, -4 },
{ 102368, 10, -4 },
{ 102368, 10, -4 },
{ 83695, 10, -4 },
{ 76793, 10, -4 },
{ 98445, 10, -4 },
{ 91542, 10, -4 },
{ 91542, 10, -4 },
{ 98445, 10, -4 },
{ 72869, 10, -4 },
{ 72869, 10, -4 },
{ 79519, 10, -4 },
{ 111581, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 128023, 10, -4 },
{ 128023, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -32951, 10, -4 },
{ -1506, 10, -3 },
{ 1901, 10, -3 },
{ -1563, 10, -3 },
{ 169, 10, -3 },
{ 27058, 10, -4 },
{ 10963, 10, -4 },
{ -697, 10, -3 },
{ -24291, 10, -4 },
{ -1563, 10, -3 },
{ 169, 10, -3 },
{ -32951, 10, -4 },
{ -24291, 10, -4 },
{ -697, 10, -3 },
{ 112, 10, -3 },
{ 1035, 10, -3 },
{ 1035, 10, -3 },
{ 1901, 10, -3 },
{ -197, 10, -3 },
{ -1197, 10, -3 },
{ 1901, 10, -3 },
{ 2401, 10, -3 },
{ 1401, 10, -3 },
{ 2901, 10, -3 },
{ 901, 10, -3 },
{ 2401, 10, -3 },
{ 1401, 10, -3 },
{ -697, 10, -3 },
{ -28276, 10, -4 },
{ -20306, 10, -4 },
{ -9525, 10, -4 },
{ -1351, 10, -3 },
{ 381, 10, -3 },
{ 7796, 10, -4 },
{ -39057, 10, -4 },
{ -35072, 10, -4 },
{ -20306, 10, -4 },
{ -28276, 10, -4 },
{ -3679, 10, -4 },
{ 7016, 10, -4 },
{ 823, 10, -3 },
{ 4244, 10, -4 },
{ 21131, 10, -4 },
{ 25116, 10, -4 },
{ 1674, 10, -4 },
{ -15614, 10, -4 },
{ 32951, 10, -4 },
{ 3521, 10, -3 },
{ 281, 10, -3 },
{ 2711, 10, -3 },
{ 1091, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
6,
7,
7,
8,
14,
15,
19,
22,
22,
23,
24,
25,
26
},
aid2 {
14,
20,
21,
22,
21,
23,
11,
15,
19,
20,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 486, 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 5
},
{
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 '00000371E07BB0000000000000000000000000000001624000003C40
0000000000005801FC00001E0010000000082CE1970631D4B7C99440A801AF72F40082882DA532
A00999A1BE7CD88E6EBAC4BDBB973928EED613D8E9A79C59031000000000000000200000000000
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 "3-(1H-benzimidazol-2-yl)-N-[2-(2-furyl)-2-morpholino-ethyl
]propanamide"
},
{
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 "3-(1H-benzimidazol-2-yl)-N-[2-(2-furanyl)-2-(4-morpholinyl
)ethyl]propanamide"
},
{
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 "3-(1H-benzimidazol-2-yl)-N-[2-(furan-2-yl)-2
-morpholin-4-ylethyl]propanamide"
},
{
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 "3-(1H-benzimidazol-2-yl)-N-[2-(furan-2-yl)-2-morpholin-4-y
lethyl]propanamide"
},
{
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 "3-(1H-benzimidazol-2-yl)-N-[2-(furan-2-yl)-2-morpholin-4-y
l-ethyl]propanamide"
},
{
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 "3-(1H-benzimidazol-2-yl)-N-[2-(2-furyl)-2-morpholino-ethyl
]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H24N4O3/c25-20(8-7-19-22-15-4-1-2-5-16(15)23-1
9)21-14-17(18-6-3-11-27-18)24-9-12-26-13-10-24/h1-6,11,17H,7-10,12-14H2,(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 "WULNLWKGDGSLPF-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 { 13, 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 "368.18484064"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H24N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "368.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COCCN1C(CNC(=O)CCC2=NC3=CC=CC=C3N2)C4=CC=CO4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COCCN1C(CNC(=O)CCC2=NC3=CC=CC=C3N2)C4=CC=CO4"
},
{
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 { 834, 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 "368.18484064"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}