PC-Compounds ::= {
{
id {
id cid 48159621
},
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
},
element {
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
8,
8,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
22
},
aid2 {
17,
19,
13,
7,
8,
25,
6,
12,
13,
7,
9,
7,
23,
24,
9,
10,
11,
14,
26,
15,
27,
28,
29,
30,
16,
15,
31,
32,
18,
33,
18,
20,
34,
21,
22,
21,
35,
36,
37,
38,
39
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 13,
lbottom 33,
right 18,
rtop 34,
rbottom 17,
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
},
conformers {
{
x {
{ 107564, 10, -4 },
{ 82619, 10, -4 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 82619, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 109643, 10, -4 },
{ 93551, 10, -4 },
{ 100983, 10, -4 },
{ 118779, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 57249, 10, -4 },
{ 59519, 10, -4 },
{ 67988, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 79519, 10, -4 },
{ 95719, 10, -4 },
{ 87487, 10, -4 },
{ 100335, 10, -4 },
{ 116257, 10, -4 },
{ 124443, 10, -4 },
{ 1213, 10, -2 }
},
y {
{ -13093, 10, -4 },
{ 13934, 10, -4 },
{ 21981, 10, -4 },
{ 5273, 10, -4 },
{ 5886, 10, -4 },
{ 13934, 10, -4 },
{ 13934, 10, -4 },
{ 18934, 10, -4 },
{ 8933, 10, -4 },
{ 23934, 10, -4 },
{ 3933, 10, -4 },
{ -3387, 10, -4 },
{ 5273, 10, -4 },
{ 18934, 10, -4 },
{ 8933, 10, -4 },
{ -3387, 10, -4 },
{ -12047, 10, -4 },
{ -3387, 10, -4 },
{ -22874, 10, -4 },
{ -21183, 10, -4 },
{ -27874, 10, -4 },
{ -26941, 10, -4 },
{ 16054, 10, -4 },
{ 20039, 10, -4 },
{ 27874, 10, -4 },
{ 30134, 10, -4 },
{ -2267, 10, -4 },
{ -287, 10, -4 },
{ -8756, 10, -4 },
{ -6487, 10, -4 },
{ 22034, 10, -4 },
{ 5833, 10, -4 },
{ -8756, 10, -4 },
{ 1982, 10, -4 },
{ -22472, 10, -4 },
{ -3404, 10, -3 },
{ -32605, 10, -4 },
{ -29463, 10, -4 },
{ -21277, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
5,
5,
8,
8,
9,
10,
11,
14,
17,
19,
20
},
aid2 {
17,
19,
7,
8,
7,
9,
9,
10,
11,
14,
15,
15,
20,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.21"
},
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 { 426, 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 1
},
{
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 4
},
{
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 '00000371E07B30000000000000000000000000000001624000003000
0000000000005801FC00001E0010000000080CC1970433D4B7C99440A801A772740082882DA532
A00999213E7CD88C6EB2C4BD9B963928ECD613C8E9A79800000000000000000000200000000000
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-(1H-benzimidazol-2-ylmethyl)-N-methyl-3-(5-methyl-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-(1H-benzimidazol-2-ylmethyl)-N-methyl-3-(5-methyl-2-
furanyl)-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-(1H-benzimidazol-2-ylmethyl)-N-methyl-3-(5-methylfuran-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-(1H-benzimidazol-2-ylmethyl)-N-methyl-3-(5-methylfur
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-(1H-benzimidazol-2-ylmethyl)-N-methyl-3-(5-methylfur
an-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-(1H-benzimidazol-2-ylmethyl)-N-methyl-3-(5-methyl-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/C17H17N3O2/c1-12-7-8-13(22-12)9-10-17(21)20(2)11-
16-18-14-5-3-4-6-15(14)19-16/h3-10H,11H2,1-2H3,(H,18,19)/b10-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PTKCVPAIPPTBGR-MDZDMXLPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "295.132076794"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H17N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "295.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(O1)C=CC(=O)N(C)CC2=NC3=CC=CC=C3N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(O1)/C=C/C(=O)N(C)CC2=NC3=CC=CC=C3N2"
},
{
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 { 621, 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 "295.132076794"
}
},
count {
heavy-atom 22,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}