PC-Compounds ::= {
{
id {
id cid 16316926
},
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
},
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,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27
},
aid2 {
16,
24,
27,
8,
10,
31,
6,
16,
32,
8,
11,
7,
8,
28,
9,
29,
30,
12,
13,
11,
14,
15,
19,
33,
20,
34,
17,
35,
18,
36,
22,
18,
37,
38,
21,
39,
21,
40,
41,
23,
42,
24,
43,
25,
26,
44,
27,
45,
46
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 7,
bottom 8,
below 28,
parity clockwise,
type tetrahedral
},
planar {
left 22,
ltop 16,
lbottom 42,
right 23,
rtop 43,
rbottom 24,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 52619, 10, -4 },
{ 63551, 10, -4 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 77619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 97619, 10, -4 },
{ 67619, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 77564, 10, -4 },
{ 79643, 10, -4 },
{ 70983, 10, -4 },
{ 68819, 10, -4 },
{ 68695, 10, -4 },
{ 61793, 10, -4 },
{ 48709, 10, -4 },
{ 73819, 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 },
{ 103819, 10, -4 },
{ 73819, 10, -4 },
{ 56419, 10, -4 },
{ 81713, 10, -4 },
{ 85307, 10, -4 },
{ 70335, 10, -4 }
},
y {
{ 3583, 10, -4 },
{ -31533, 10, -4 },
{ 28951, 10, -4 },
{ 12244, 10, -4 },
{ 12856, 10, -4 },
{ 20904, 10, -4 },
{ 29564, 10, -4 },
{ 20904, 10, -4 },
{ 29564, 10, -4 },
{ 25904, 10, -4 },
{ 15904, 10, -4 },
{ 38224, 10, -4 },
{ 20904, 10, -4 },
{ 30904, 10, -4 },
{ 10904, 10, -4 },
{ 3583, 10, -4 },
{ 25904, 10, -4 },
{ 15904, 10, -4 },
{ 38224, 10, -4 },
{ 20904, 10, -4 },
{ 29564, 10, -4 },
{ -5077, 10, -4 },
{ -13737, 10, -4 },
{ -22398, 10, -4 },
{ -23443, 10, -4 },
{ -33224, 10, -4 },
{ -38224, 10, -4 },
{ 20904, 10, -4 },
{ 3567, 10, -3 },
{ 31684, 10, -4 },
{ 34844, 10, -4 },
{ 12244, 10, -4 },
{ 43594, 10, -4 },
{ 15534, 10, -4 },
{ 37104, 10, -4 },
{ 4704, 10, -4 },
{ 29004, 10, -4 },
{ 12804, 10, -4 },
{ 43594, 10, -4 },
{ 15534, 10, -4 },
{ 29564, 10, -4 },
{ -5077, 10, -4 },
{ -13737, 10, -4 },
{ -18835, 10, -4 },
{ -35746, 10, -4 },
{ -4439, 10, -3 }
},
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 {
2,
2,
3,
3,
5,
5,
6,
9,
9,
10,
10,
11,
12,
13,
14,
15,
17,
19,
20,
24,
25,
26
},
aid2 {
24,
27,
8,
10,
8,
11,
4,
12,
13,
11,
14,
15,
19,
20,
17,
18,
18,
21,
21,
25,
26,
27
}
}
}
}
}
},
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 { 518, 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 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 "2021.05.07"
},
value binary '00000371E07B30000000000000000000000000000001624000003060
0000000000005801FC00001E00100000000C2CE19F0631D4B6C99440A803AF72F40082882DA532
A00999A13E7CD88C6EB2C4BD9B963928ECD613C8E9A79880800E00000000000000200000000000
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 "(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-3-(2-
furyl)prop-2-enamide"
},
{
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 "(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(2-f
uranyl)-2-propenamide"
},
{
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 "(E)-N-[(1S)-1-(1H-benzimidazol
-2-yl)-2-phenylethyl]-3-(furan-2-yl)prop-2-enamide"
},
{
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 "(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(fur
an-2-yl)prop-2-enamide"
},
{
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 "(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-3-(fu
ran-2-yl)prop-2-enamide"
},
{
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 "(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-3-(2-
furyl)acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H19N3O2/c26-21(13-12-17-9-6-14-27-17)23-20(15-
16-7-2-1-3-8-16)22-24-18-10-4-5-11-19(18)25-22/h1-14,20H,15H2,(H,23,26)(H,24,2
5)/b13-12+/t20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OTGQQXJNOZHSDF-SJFMBGHLSA-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 "357.147726857"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H19N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "357.4"
},
{
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=C(C=C1)CC(C2=NC3=CC=CC=C3N2)NC(=O)C=CC4=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 "C1=CC=C(C=C1)C[C@@H](C2=NC3=CC=CC=C3N2)NC(=O)/C=C/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 { 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 "357.147726857"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}