PC-Compounds ::= {
{
id {
id cid 3178576
},
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,
52,
53,
54,
55,
56,
57,
58,
59
},
element {
f,
o,
o,
o,
o,
n,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33
},
aid2 {
34,
24,
27,
18,
25,
27,
20,
12,
18,
35,
13,
14,
20,
9,
10,
22,
28,
11,
28,
15,
16,
17,
18,
36,
37,
19,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
21,
23,
22,
24,
49,
50,
51,
26,
52,
25,
26,
53,
54,
55,
29,
30,
31,
32,
56,
33,
57,
34,
58,
34,
59
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 2181, 10, -3 },
{ 118991, 10, -4 },
{ 57567, 10, -4 },
{ 118991, 10, -4 },
{ 66227, 10, -4 },
{ 66227, 10, -4 },
{ 74888, 10, -4 },
{ 48907, 10, -4 },
{ 47861, 10, -4 },
{ 39771, 10, -4 },
{ 3308, 10, -3 },
{ 57567, 10, -4 },
{ 74888, 10, -4 },
{ 83548, 10, -4 },
{ 48907, 10, -4 },
{ 62567, 10, -4 },
{ 52567, 10, -4 },
{ 66227, 10, -4 },
{ 92208, 10, -4 },
{ 66227, 10, -4 },
{ 100868, 10, -4 },
{ 57567, 10, -4 },
{ 92208, 10, -4 },
{ 109528, 10, -4 },
{ 109528, 10, -4 },
{ 100868, 10, -4 },
{ 124827, 10, -4 },
{ 3808, 10, -3 },
{ 34013, 10, -4 },
{ 24067, 10, -4 },
{ 3989, 10, -3 },
{ 2, 10, 0 },
{ 35823, 10, -4 },
{ 25878, 10, -4 },
{ 71597, 10, -4 },
{ 77008, 10, -4 },
{ 80993, 10, -4 },
{ 87533, 10, -4 },
{ 79562, 10, -4 },
{ 45807, 10, -4 },
{ 43537, 10, -4 },
{ 52007, 10, -4 },
{ 57198, 10, -4 },
{ 65667, 10, -4 },
{ 67936, 10, -4 },
{ 57936, 10, -4 },
{ 49467, 10, -4 },
{ 47198, 10, -4 },
{ 100868, 10, -4 },
{ 53582, 10, -4 },
{ 61552, 10, -4 },
{ 86839, 10, -4 },
{ 100868, 10, -4 },
{ 129435, 10, -4 },
{ 129435, 10, -4 },
{ 20423, 10, -4 },
{ 46056, 10, -4 },
{ 13834, 10, -4 },
{ 39467, 10, -4 }
},
y {
{ 46113, 10, -4 },
{ -4406, 10, -4 },
{ -17453, 10, -4 },
{ -205, 10, -2 },
{ 7547, 10, -4 },
{ -32453, 10, -4 },
{ -7453, 10, -4 },
{ -2453, 10, -4 },
{ 7492, 10, -4 },
{ -652, 10, -3 },
{ 911, 10, -4 },
{ -37453, 10, -4 },
{ -17453, 10, -4 },
{ -2453, 10, -4 },
{ -42453, 10, -4 },
{ -46113, 10, -4 },
{ -28793, 10, -4 },
{ -22453, 10, -4 },
{ -7453, 10, -4 },
{ -2453, 10, -4 },
{ -2453, 10, -4 },
{ -7453, 10, -4 },
{ -17453, 10, -4 },
{ -7453, 10, -4 },
{ -17453, 10, -4 },
{ -22453, 10, -4 },
{ -12453, 10, -4 },
{ 9571, 10, -4 },
{ 18707, 10, -4 },
{ 19752, 10, -4 },
{ 26797, 10, -4 },
{ 28888, 10, -4 },
{ 35932, 10, -4 },
{ 36978, 10, -4 },
{ -35553, 10, -4 },
{ -23279, 10, -4 },
{ -16376, 10, -4 },
{ 2297, 10, -4 },
{ 2297, 10, -4 },
{ -37084, 10, -4 },
{ -45553, 10, -4 },
{ -47822, 10, -4 },
{ -49213, 10, -4 },
{ -51483, 10, -4 },
{ -43013, 10, -4 },
{ -25693, 10, -4 },
{ -23423, 10, -4 },
{ -31893, 10, -4 },
{ 3747, 10, -4 },
{ -12202, 10, -4 },
{ -12202, 10, -4 },
{ -20553, 10, -4 },
{ -28653, 10, -4 },
{ -166, 10, -2 },
{ -8306, 10, -4 },
{ 14736, 10, -4 },
{ 26149, 10, -4 },
{ 29536, 10, -4 },
{ 40948, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
11,
19,
19,
21,
23,
24,
25,
29,
29,
30,
31,
32,
33
},
aid2 {
9,
10,
28,
11,
28,
21,
23,
24,
26,
25,
26,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 714, 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 "2021.10.14"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 8
},
{
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 "2021.10.14"
},
value binary '00000371E07BB9000000000000000000000000000001624000003060
0000000000004801D000001F00180000000C8CC19B0F331E87C00400AA022372300092080220A0
001C8820AE8C981D66A284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(tert-butylamino)-2-ox
o-ethyl]-2-[5-(4-fluorophenyl)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 "2021.10.14"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(tert-butylamino)-2-ox
oethyl]-2-[5-(4-fluorophenyl)-2-tetrazolyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(tert
-butylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(tert-butylamino)-2-ox
oethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(tert-butylamino)-2-ox
idanylidene-ethyl]-2-[5-(4-fluorophenyl)-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 "2021.10.14"
},
value sval "N-[2-(tert-butylamino)-2-keto-ethyl]-2-[5-(4-fluorophenyl)
tetrazol-2-yl]-N-piperonyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H25FN6O4/c1-23(2,3)25-20(31)12-29(11-15-4-9-18
-19(10-15)34-14-33-18)21(32)13-30-27-22(26-28-30)16-5-7-17(24)8-6-16/h4-10H,11
-14H2,1-3H3,(H,25,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JBEVTMLGQRHYDE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 31, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "468.19213146"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H25FN6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "468.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)NC(=O)CN(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=C
C=C(C=C4)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)NC(=O)CN(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=C
C=C(C=C4)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 112, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "468.19213146"
}
},
count {
heavy-atom 34,
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
}
}
}