PC-Compounds ::= {
{
id {
id cid 4529658
},
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
},
element {
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21
},
aid2 {
13,
18,
21,
7,
8,
23,
6,
13,
27,
7,
9,
7,
10,
22,
9,
11,
12,
24,
25,
26,
14,
28,
15,
29,
16,
15,
30,
31,
17,
32,
18,
33,
19,
20,
34,
21,
35,
36
},
order {
double,
single,
single,
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,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 7,
bottom 10,
below 22,
parity any,
type tetrahedral
},
planar {
left 16,
ltop 13,
lbottom 32,
right 17,
rtop 18,
rbottom 33,
parity any,
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
},
conformers {
{
x {
{ 82619, 10, -4 },
{ 107564, 10, -4 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 67619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 77619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 97619, 10, -4 },
{ 93551, 10, -4 },
{ 100983, 10, -4 },
{ 109643, 10, -4 },
{ 68819, 10, -4 },
{ 48709, 10, -4 },
{ 72988, 10, -4 },
{ 70719, 10, -4 },
{ 62249, 10, -4 },
{ 64519, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 79519, 10, -4 },
{ 95719, 10, -4 },
{ 87487, 10, -4 },
{ 100335, 10, -4 },
{ 115307, 10, -4 }
},
y {
{ 13934, 10, -4 },
{ -13093, 10, -4 },
{ 21981, 10, -4 },
{ 5273, 10, -4 },
{ 5886, 10, -4 },
{ 13934, 10, -4 },
{ 13934, 10, -4 },
{ 18934, 10, -4 },
{ 8933, 10, -4 },
{ 22594, 10, -4 },
{ 23934, 10, -4 },
{ 3933, 10, -4 },
{ 5273, 10, -4 },
{ 18934, 10, -4 },
{ 8933, 10, -4 },
{ -3387, 10, -4 },
{ -3387, 10, -4 },
{ -12047, 10, -4 },
{ -21183, 10, -4 },
{ -27874, 10, -4 },
{ -22874, 10, -4 },
{ 13934, 10, -4 },
{ 27874, 10, -4 },
{ 19494, 10, -4 },
{ 27963, 10, -4 },
{ 25694, 10, -4 },
{ -96, 10, -4 },
{ 30134, 10, -4 },
{ -2267, 10, -4 },
{ 22034, 10, -4 },
{ 5833, 10, -4 },
{ -8756, 10, -4 },
{ 1982, 10, -4 },
{ -22472, 10, -4 },
{ -3404, 10, -3 },
{ -25396, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
5,
5,
6,
8,
8,
9,
11,
12,
14,
16,
18,
19,
20
},
aid2 {
18,
21,
7,
8,
7,
9,
10,
9,
11,
12,
14,
15,
15,
17,
19,
20,
21
}
}
}
}
}
},
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 { 399, 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 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 '00000371C07B30000000000000000000000000000001624000003000
0000000000005801FC00001E0010000000082CE1970633D4B6C99440A801AF72F40082882DA532
A00999A13E7CD88C6EB2C4BD9B963928ECD613C8E9A79800000000000000000000200000000000
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-[1-(1H-benzimidazol-2-yl)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 "N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2-furanyl)-2-propenam
ide"
},
{
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-[1-(1H-benzimidazol-2-yl)ethyl]-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 "N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(furan-2-yl)prop-2-ena
mide"
},
{
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-[1-(1H-benzimidazol-2-yl)ethyl]-3-(furan-2-yl)prop-2-ena
mide"
},
{
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-[1-(1H-benzimidazol-2-yl)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/C16H15N3O2/c1-11(16-18-13-6-2-3-7-14(13)19-16)17-
15(20)9-8-12-5-4-10-21-12/h2-11H,1H3,(H,17,20)(H,18,19)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HAQNWNFHRDNAKC-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 { 22, 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 "281.116426730"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H15N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "281.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=NC2=CC=CC=C2N1)NC(=O)C=CC3=CC=CO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=NC2=CC=CC=C2N1)NC(=O)C=CC3=CC=CO3"
},
{
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 "281.116426730"
}
},
count {
heavy-atom 21,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}