PC-Compounds ::= {
{
id {
id cid 32065526
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
26
},
aid2 {
20,
25,
12,
6,
12,
30,
8,
10,
31,
8,
11,
7,
8,
27,
9,
28,
29,
13,
14,
11,
15,
17,
16,
21,
32,
22,
33,
18,
34,
20,
23,
19,
35,
19,
36,
37,
26,
24,
38,
24,
39,
25,
40,
41,
42,
43,
44,
45
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 7,
bottom 8,
below 27,
parity clockwise,
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
},
conformers {
{
x {
{ 70983, 10, -4 },
{ 52619, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 77619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 2866, 10, -3 },
{ 67619, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63551, 10, -4 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 77564, 10, -4 },
{ 97619, 10, -4 },
{ 79643, 10, -4 },
{ 5377, 10, -3 },
{ 59519, 10, -4 },
{ 68695, 10, -4 },
{ 61793, 10, -4 },
{ 73819, 10, -4 },
{ 48709, 10, -4 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 95719, 10, -4 },
{ 95719, 10, -4 },
{ 81713, 10, -4 },
{ 103819, 10, -4 },
{ 85307, 10, -4 },
{ 52481, 10, -4 },
{ 47705, 10, -4 },
{ 55059, 10, -4 }
},
y {
{ -29564, 10, -4 },
{ -5077, 10, -4 },
{ 3583, 10, -4 },
{ 20291, 10, -4 },
{ 4196, 10, -4 },
{ 12244, 10, -4 },
{ 20904, 10, -4 },
{ 12244, 10, -4 },
{ 20904, 10, -4 },
{ 17244, 10, -4 },
{ 7244, 10, -4 },
{ -5077, 10, -4 },
{ 12244, 10, -4 },
{ 29564, 10, -4 },
{ 22244, 10, -4 },
{ -13737, 10, -4 },
{ 2244, 10, -4 },
{ 17244, 10, -4 },
{ 7244, 10, -4 },
{ -22873, 10, -4 },
{ 12244, 10, -4 },
{ 29564, 10, -4 },
{ -14782, 10, -4 },
{ 20904, 10, -4 },
{ -24564, 10, -4 },
{ -24952, 10, -4 },
{ 6874, 10, -4 },
{ 2701, 10, -3 },
{ 23024, 10, -4 },
{ 3583, 10, -4 },
{ 26184, 10, -4 },
{ 6874, 10, -4 },
{ 34933, 10, -4 },
{ 28444, 10, -4 },
{ -3956, 10, -4 },
{ 20344, 10, -4 },
{ 4144, 10, -4 },
{ 6874, 10, -4 },
{ 34933, 10, -4 },
{ -10175, 10, -4 },
{ 20904, 10, -4 },
{ -27086, 10, -4 },
{ -18887, 10, -4 },
{ -26241, 10, -4 },
{ -31016, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
5,
6,
9,
9,
10,
10,
11,
13,
14,
15,
16,
16,
17,
18,
21,
22,
23
},
aid2 {
20,
25,
8,
10,
8,
11,
3,
13,
14,
11,
15,
17,
21,
22,
18,
20,
23,
19,
19,
24,
24,
25
}
}
}
}
}
},
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 { 48, 10, 1 }
},
{
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 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 '00000371E07B30000000000000000000000000000001624000003060
0000000000005801FC00001E00100000000C2CE19F0633D4B6C99440A803AF72F40082882DA532
A00999A13E7CD88C6EBECCBD9B963968EEF613C8E9A7BF80800E00000000000000200000000000
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-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-2-methyl-
furan-3-carboxamide"
},
{
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-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-methyl-3
-furancarboxamide"
},
{
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-[(1S)-1-(1H-benzimidazol-2-yl)-2-ph
enylethyl]-2-methylfuran-3-carboxamide"
},
{
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-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-methylfu
ran-3-carboxamide"
},
{
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-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-2-methyl-
furan-3-carboxamide"
},
{
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-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-2-methyl-
3-furamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H19N3O2/c1-14-16(11-12-26-14)21(25)24-19(13-15
-7-3-2-4-8-15)20-22-17-9-5-6-10-18(17)23-20/h2-12,19H,13H2,1H3,(H,22,23)(H,24,
25)/t19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XRWHLTOKXFLXFN-IBGZPJMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "345.147726857"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H19N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "345.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CO1)C(=O)NC(CC2=CC=CC=C2)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 "CC1=C(C=CO1)C(=O)N[C@@H](CC2=CC=CC=C2)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 { 709, 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 "345.147726857"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}