PC-Compounds ::= {
{
id {
id cid 53756217
},
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
},
element {
o,
n,
n,
n,
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,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23
},
aid2 {
20,
23,
5,
7,
8,
11,
13,
33,
11,
14,
6,
24,
25,
9,
26,
27,
10,
28,
29,
11,
30,
31,
10,
12,
32,
16,
34,
14,
15,
17,
18,
35,
20,
36,
19,
37,
19,
38,
39,
21,
22,
40,
23,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 12,
ltop 9,
lbottom 34,
right 16,
rtop 20,
rbottom 36,
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,
37,
38,
39,
40,
41,
42
},
conformers {
{
x {
{ 107564, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 62619, 10, -4 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 82619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 92619, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 97619, 10, -4 },
{ 93551, 10, -4 },
{ 100983, 10, -4 },
{ 109643, 10, -4 },
{ 83445, 10, -4 },
{ 76542, 10, -4 },
{ 87368, 10, -4 },
{ 87368, 10, -4 },
{ 57869, 10, -4 },
{ 57869, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 64519, 10, -4 },
{ 48709, 10, -4 },
{ 79519, 10, -4 },
{ 2866, 10, -3 },
{ 95719, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 87487, 10, -4 },
{ 100335, 10, -4 },
{ 115307, 10, -4 }
},
y {
{ -21753, 10, -4 },
{ 13934, 10, -4 },
{ 30641, 10, -4 },
{ 14546, 10, -4 },
{ 13934, 10, -4 },
{ 5273, 10, -4 },
{ 5273, 10, -4 },
{ 22594, 10, -4 },
{ -3387, 10, -4 },
{ -3387, 10, -4 },
{ 22594, 10, -4 },
{ -12047, 10, -4 },
{ 27594, 10, -4 },
{ 17594, 10, -4 },
{ 32594, 10, -4 },
{ -12047, 10, -4 },
{ 12594, 10, -4 },
{ 27594, 10, -4 },
{ 17594, 10, -4 },
{ -20708, 10, -4 },
{ -29843, 10, -4 },
{ -36534, 10, -4 },
{ -31534, 10, -4 },
{ 16054, 10, -4 },
{ 20039, 10, -4 },
{ 1288, 10, -4 },
{ 9259, 10, -4 },
{ 9259, 10, -4 },
{ 1288, 10, -4 },
{ 24714, 10, -4 },
{ 287, 10, -2 },
{ -8756, 10, -4 },
{ 36534, 10, -4 },
{ -17417, 10, -4 },
{ 38794, 10, -4 },
{ -6678, 10, -4 },
{ 6394, 10, -4 },
{ 30694, 10, -4 },
{ 14494, 10, -4 },
{ -31132, 10, -4 },
{ -427, 10, -2 },
{ -34056, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
4,
4,
12,
13,
13,
14,
15,
17,
18,
20,
21,
22
},
aid2 {
20,
23,
11,
13,
11,
14,
16,
14,
15,
17,
18,
19,
19,
21,
22,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 462, 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 '00000371E07B20000000000000000000000000000001624000003040
0000000000005801FC00001E00100000000C0CE1970631D4B7C99440A803AE72E40082882DA532
A00999213E7CD88C6EB2C4BD9B963928ECD013C8E9A79800000000000000000000200000000000
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 "2-[[4-[2-(2-furyl)vinyl]-3,6-dihydro-2H-pyridin-1-yl]methy
l]-1H-benzimidazole"
},
{
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 "2-[[4-[2-(2-furanyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]m
ethyl]-1H-benzimidazole"
},
{
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 "2-[[4-[2-(furan-2-yl)ethenyl]-3,6-dihydro-2H-pyridi
n-1-yl]methyl]-1H-benzimidazole"
},
{
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 "2-[[4-[2-(furan-2-yl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]
methyl]-1H-benzimidazole"
},
{
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 "2-[[4-[2-(furan-2-yl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]
methyl]-1H-benzimidazole"
},
{
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 "2-[[4-[2-(2-furyl)vinyl]-3,6-dihydro-2H-pyridin-1-yl]methy
l]-1H-benzimidazole"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H19N3O/c1-2-6-18-17(5-1)20-19(21-18)14-22-11-9
-15(10-12-22)7-8-16-4-3-13-23-16/h1-9,13H,10-12,14H2,(H,20,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DEQQCCYYUIQODS-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 { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "305.152812238"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H19N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "305.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CC=C1C=CC2=CC=CO2)CC3=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 "C1CN(CC=C1C=CC2=CC=CO2)CC3=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 { 451, 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 "305.152812238"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}