PC-Compounds ::= {
{
id {
id cid 52782175
},
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
},
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
8,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
29
},
aid2 {
27,
15,
21,
18,
21,
13,
10,
12,
13,
7,
8,
17,
22,
9,
22,
11,
30,
31,
14,
16,
20,
32,
33,
17,
15,
34,
18,
19,
37,
35,
36,
19,
38,
39,
40,
41,
42,
43,
23,
24,
26,
25,
44,
27,
29,
28,
45,
28,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 145692, 10, -4 },
{ 145692, 10, -4 },
{ 92928, 10, -4 },
{ 101588, 10, -4 },
{ 75608, 10, -4 },
{ 66472, 10, -4 },
{ 74562, 10, -4 },
{ 64781, 10, -4 },
{ 110249, 10, -4 },
{ 118909, 10, -4 },
{ 101588, 10, -4 },
{ 92928, 10, -4 },
{ 127569, 10, -4 },
{ 136229, 10, -4 },
{ 118909, 10, -4 },
{ 84268, 10, -4 },
{ 136229, 10, -4 },
{ 127569, 10, -4 },
{ 92928, 10, -4 },
{ 151528, 10, -4 },
{ 59781, 10, -4 },
{ 49836, 10, -4 },
{ 43958, 10, -4 },
{ 34013, 10, -4 },
{ 45768, 10, -4 },
{ 29945, 10, -4 },
{ 35823, 10, -4 },
{ 28135, 10, -4 },
{ 114234, 10, -4 },
{ 106263, 10, -4 },
{ 103709, 10, -4 },
{ 107694, 10, -4 },
{ 127569, 10, -4 },
{ 80283, 10, -4 },
{ 88253, 10, -4 },
{ 11354, 10, -3 },
{ 127569, 10, -4 },
{ 89828, 10, -4 },
{ 87559, 10, -4 },
{ 96028, 10, -4 },
{ 156136, 10, -4 },
{ 156136, 10, -4 },
{ 4648, 10, -3 },
{ 49413, 10, -4 },
{ 33301, 10, -4 },
{ 33151, 10, -4 },
{ 2449, 10, -3 },
{ 23119, 10, -4 }
},
y {
{ 456, 10, -4 },
{ -68, 10, -3 },
{ -16774, 10, -4 },
{ 11273, 10, -4 },
{ -3727, 10, -4 },
{ 1273, 10, -4 },
{ -2794, 10, -4 },
{ 11218, 10, -4 },
{ 13297, 10, -4 },
{ 1273, 10, -4 },
{ -3727, 10, -4 },
{ -13727, 10, -4 },
{ 1273, 10, -4 },
{ 1273, 10, -4 },
{ -3727, 10, -4 },
{ -13727, 10, -4 },
{ -3727, 10, -4 },
{ -13727, 10, -4 },
{ -18727, 10, -4 },
{ -18727, 10, -4 },
{ -8727, 10, -4 },
{ 4637, 10, -4 },
{ 3592, 10, -4 },
{ 11682, 10, -4 },
{ 10637, 10, -4 },
{ -5544, 10, -4 },
{ 1501, 10, -4 },
{ -6589, 10, -4 },
{ 18727, 10, -4 },
{ 6023, 10, -4 },
{ 6023, 10, -4 },
{ -19553, 10, -4 },
{ -1265, 10, -3 },
{ 7473, 10, -4 },
{ -8476, 10, -4 },
{ -8476, 10, -4 },
{ -16827, 10, -4 },
{ -24927, 10, -4 },
{ -13358, 10, -4 },
{ -21827, 10, -4 },
{ -24096, 10, -4 },
{ -12874, 10, -4 },
{ -458, 10, -3 },
{ 17346, 10, -4 },
{ -1056, 10, -3 },
{ -12253, 10, -4 },
{ 22371, 10, -4 },
{ 23743, 10, -4 },
{ 15083, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
9,
11,
11,
14,
15,
16,
18,
23,
23,
24,
25,
26,
27
},
aid2 {
7,
8,
22,
9,
22,
14,
16,
15,
18,
19,
19,
24,
26,
25,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 57, 10, 1 }
},
{
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 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 '00000371E07BB1000000000000000000000000000001624000003060
0000000000004801D000001F00080000000C04C19B0F331E87000400AA022372300092080220A0
001C8820AE8C981D66A284B11BB4302A64CE118EA807B0D0520E20000300000040004000060000
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 "N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[5-(4-fluoro-3-me
thyl-phenyl)tetrazol-2-yl]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 "N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[5-(4-fluoro-3-me
thylphenyl)-2-tetrazolyl]acetamide"
},
{
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-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[5-
(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide"
},
{
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-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[5-(4-fluoro-3-me
thylphenyl)tetrazol-2-yl]acetamide"
},
{
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-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[5-(4-fluoranyl-3
-methyl-phenyl)-1,2,3,4-tetrazol-2-yl]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 "N-ethyl-2-[5-(4-fluoro-3-methyl-phenyl)tetrazol-2-yl]-N-pi
peronyl-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/C20H20FN5O3/c1-3-25(10-14-4-7-17-18(9-14)29-12-28
-17)19(27)11-26-23-20(22-24-26)15-5-6-16(21)13(2)8-15/h4-9H,3,10-12H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MWLJJTDKVUNIEK-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 { 35, 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 "397.15501768"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H20FN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)F)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)F)C"
},
{
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 "397.15501768"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}