PC-Compounds ::= {
{
id {
id cid 53533488
},
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,
47,
48,
49,
50,
51
},
element {
f,
o,
o,
o,
n,
n,
n,
n,
n,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
8,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
20,
13,
25,
28,
26,
29,
10,
13,
14,
7,
8,
15,
21,
9,
21,
11,
12,
30,
16,
17,
31,
32,
33,
15,
34,
35,
36,
37,
38,
18,
39,
19,
40,
20,
41,
20,
42,
22,
23,
24,
25,
43,
27,
44,
26,
27,
45,
46,
47,
48,
49,
50,
51
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 11,
bottom 12,
below 30,
parity any,
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,
46,
47,
48,
49,
50,
51
},
conformers {
{
x {
{ 2, 10, 0 },
{ 55267, 10, -4 },
{ 34812, 10, -4 },
{ 52132, 10, -4 },
{ 39444, 10, -4 },
{ 47132, 10, -4 },
{ 44042, 10, -4 },
{ 57132, 10, -4 },
{ 60223, 10, -4 },
{ 43511, 10, -4 },
{ 37634, 10, -4 },
{ 53457, 10, -4 },
{ 45322, 10, -4 },
{ 29499, 10, -4 },
{ 41254, 10, -4 },
{ 27688, 10, -4 },
{ 41701, 10, -4 },
{ 2181, 10, -3 },
{ 35823, 10, -4 },
{ 25878, 10, -4 },
{ 52132, 10, -4 },
{ 52132, 10, -4 },
{ 43472, 10, -4 },
{ 60793, 10, -4 },
{ 43472, 10, -4 },
{ 52132, 10, -4 },
{ 60793, 10, -4 },
{ 26152, 10, -4 },
{ 60793, 10, -4 },
{ 37345, 10, -4 },
{ 54105, 10, -4 },
{ 59623, 10, -4 },
{ 52809, 10, -4 },
{ 28851, 10, -4 },
{ 23333, 10, -4 },
{ 30147, 10, -4 },
{ 36114, 10, -4 },
{ 36948, 10, -4 },
{ 25167, 10, -4 },
{ 47867, 10, -4 },
{ 15644, 10, -4 },
{ 38345, 10, -4 },
{ 38103, 10, -4 },
{ 66162, 10, -4 },
{ 66162, 10, -4 },
{ 29252, 10, -4 },
{ 20782, 10, -4 },
{ 23052, 10, -4 },
{ 57693, 10, -4 },
{ 66162, 10, -4 },
{ 63893, 10, -4 }
},
y {
{ 636, 10, -2 },
{ 15059, 10, -4 },
{ -486, 10, -2 },
{ -586, 10, -2 },
{ 22104, 10, -4 },
{ -3212, 10, -4 },
{ -12722, 10, -4 },
{ -3212, 10, -4 },
{ -12722, 10, -4 },
{ 31239, 10, -4 },
{ 3933, 10, -3 },
{ 32285, 10, -4 },
{ 14014, 10, -4 },
{ 21059, 10, -4 },
{ 4878, 10, -4 },
{ 38284, 10, -4 },
{ 48465, 10, -4 },
{ 46374, 10, -4 },
{ 56555, 10, -4 },
{ 5551, 10, -3 },
{ -186, 10, -2 },
{ -286, 10, -2 },
{ -336, 10, -2 },
{ -336, 10, -2 },
{ -436, 10, -2 },
{ -486, 10, -2 },
{ -436, 10, -2 },
{ -436, 10, -2 },
{ -636, 10, -2 },
{ 30591, 10, -4 },
{ 26119, 10, -4 },
{ 32933, 10, -4 },
{ 38451, 10, -4 },
{ 27225, 10, -4 },
{ 20411, 10, -4 },
{ 14893, 10, -4 },
{ 8345, 10, -4 },
{ 419, 10, -4 },
{ 3262, 10, -3 },
{ 49113, 10, -4 },
{ 45726, 10, -4 },
{ 62219, 10, -4 },
{ -305, 10, -2 },
{ -305, 10, -2 },
{ -467, 10, -2 },
{ -38231, 10, -4 },
{ -405, 10, -2 },
{ -4897, 10, -3 },
{ -6897, 10, -3 },
{ -667, 10, -2 },
{ -58231, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
9,
10,
11,
11,
16,
17,
18,
19,
22,
22,
23,
24,
25,
26
},
aid2 {
7,
8,
21,
9,
21,
12,
16,
17,
18,
19,
20,
20,
23,
24,
25,
27,
26,
27
}
}
}
}
}
},
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 { 534, 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 7
},
{
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 0
},
{
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 7
},
{
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 '00000371E07BB1000000000000000000000000000001600000003060
0000000000000001D000001F00080000000C2CC19B0E331687000400AA022372300092080220A0
001C8820AE8C980D66A284B11B94302A64CE118AA807B0D0900E20000100000040004000020000
008000000000000000'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-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[1-(4-fluorophe
nyl)ethyl]-N-methyl-acetamide"
},
{
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-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-N-[1-(4-fluorophe
nyl)ethyl]-N-methylacetamide"
},
{
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-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[1-(4-fl
uorophenyl)ethyl]-N-methylacetamide"
},
{
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-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[1-(4-fluorophe
nyl)ethyl]-N-methylacetamide"
},
{
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-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2-yl]-N-[1-(4-
fluorophenyl)ethyl]-N-methyl-ethanamide"
},
{
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-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[1-(4-fluorophe
nyl)ethyl]-N-methyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H22FN5O3/c1-13(14-5-8-16(21)9-6-14)25(2)19(27)
12-26-23-20(22-24-26)15-7-10-17(28-3)18(11-15)29-4/h5-11,13H,12H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZLDUEKLXRURSPZ-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 { 33, 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 "399.17066774"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22FN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "399.4"
},
{
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=CC=C(C=C1)F)N(C)C(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC"
},
{
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=CC=C(C=C1)F)N(C)C(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC"
},
{
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 { 824, 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 "399.17066774"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}