PC-Compounds ::= {
{
id {
id cid 1153878
},
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,
60,
61,
62,
63
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
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,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
29,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
32,
18,
21,
26,
29,
27,
29,
12,
18,
48,
19,
20,
21,
9,
10,
23,
30,
11,
30,
13,
14,
37,
15,
38,
39,
16,
40,
41,
17,
42,
43,
17,
44,
45,
46,
47,
19,
49,
50,
22,
51,
52,
23,
24,
25,
53,
54,
26,
55,
28,
56,
27,
28,
57,
58,
59,
31,
32,
33,
34,
35,
60,
36,
61,
36,
62,
63
},
order {
single,
double,
double,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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,
60,
61,
62,
63
},
conformers {
{
x {
{ 2, 10, 0 },
{ 59378, 10, -4 },
{ 68038, 10, -4 },
{ 120801, 10, -4 },
{ 120801, 10, -4 },
{ 68038, 10, -4 },
{ 76698, 10, -4 },
{ 50717, 10, -4 },
{ 49672, 10, -4 },
{ 41582, 10, -4 },
{ 3489, 10, -3 },
{ 59378, 10, -4 },
{ 59378, 10, -4 },
{ 50717, 10, -4 },
{ 50717, 10, -4 },
{ 42057, 10, -4 },
{ 42057, 10, -4 },
{ 68038, 10, -4 },
{ 76698, 10, -4 },
{ 85358, 10, -4 },
{ 68038, 10, -4 },
{ 94018, 10, -4 },
{ 59378, 10, -4 },
{ 102679, 10, -4 },
{ 94018, 10, -4 },
{ 111339, 10, -4 },
{ 111339, 10, -4 },
{ 102679, 10, -4 },
{ 126637, 10, -4 },
{ 3989, 10, -3 },
{ 35823, 10, -4 },
{ 25878, 10, -4 },
{ 41701, 10, -4 },
{ 2181, 10, -3 },
{ 37634, 10, -4 },
{ 27688, 10, -4 },
{ 59378, 10, -4 },
{ 61498, 10, -4 },
{ 65483, 10, -4 },
{ 54702, 10, -4 },
{ 46732, 10, -4 },
{ 46732, 10, -4 },
{ 54702, 10, -4 },
{ 39936, 10, -4 },
{ 35951, 10, -4 },
{ 35951, 10, -4 },
{ 39936, 10, -4 },
{ 73407, 10, -4 },
{ 78818, 10, -4 },
{ 82804, 10, -4 },
{ 89344, 10, -4 },
{ 81373, 10, -4 },
{ 55392, 10, -4 },
{ 63363, 10, -4 },
{ 102679, 10, -4 },
{ 88649, 10, -4 },
{ 102679, 10, -4 },
{ 131246, 10, -4 },
{ 131246, 10, -4 },
{ 47867, 10, -4 },
{ 15644, 10, -4 },
{ 41278, 10, -4 },
{ 25167, 10, -4 }
},
y {
{ 194, 10, -2 },
{ -9715, 10, -4 },
{ 15285, 10, -4 },
{ 3332, 10, -4 },
{ -12763, 10, -4 },
{ -24715, 10, -4 },
{ 285, 10, -4 },
{ 5285, 10, -4 },
{ 1523, 10, -3 },
{ 1217, 10, -4 },
{ 8649, 10, -4 },
{ -29715, 10, -4 },
{ -39715, 10, -4 },
{ -24715, 10, -4 },
{ -44715, 10, -4 },
{ -29715, 10, -4 },
{ -39715, 10, -4 },
{ -14715, 10, -4 },
{ -9715, 10, -4 },
{ 5285, 10, -4 },
{ 5285, 10, -4 },
{ 285, 10, -4 },
{ 285, 10, -4 },
{ 5285, 10, -4 },
{ -9715, 10, -4 },
{ 285, 10, -4 },
{ -9715, 10, -4 },
{ -14715, 10, -4 },
{ -4715, 10, -4 },
{ 17309, 10, -4 },
{ 26444, 10, -4 },
{ 2749, 10, -3 },
{ 34535, 10, -4 },
{ 36625, 10, -4 },
{ 4367, 10, -3 },
{ 44715, 10, -4 },
{ -23515, 10, -4 },
{ -45541, 10, -4 },
{ -38639, 10, -4 },
{ -19966, 10, -4 },
{ -19966, 10, -4 },
{ -49465, 10, -4 },
{ -49465, 10, -4 },
{ -23889, 10, -4 },
{ -30792, 10, -4 },
{ -38639, 10, -4 },
{ -45541, 10, -4 },
{ -27815, 10, -4 },
{ -15541, 10, -4 },
{ -8639, 10, -4 },
{ 10034, 10, -4 },
{ 10034, 10, -4 },
{ -4465, 10, -4 },
{ -4465, 10, -4 },
{ 11485, 10, -4 },
{ -12815, 10, -4 },
{ -20915, 10, -4 },
{ -8863, 10, -4 },
{ -568, 10, -4 },
{ 33886, 10, -4 },
{ 37273, 10, -4 },
{ 48686, 10, -4 },
{ 50379, 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,
22,
22,
24,
25,
26,
27,
31,
31,
32,
33,
34,
35
},
aid2 {
9,
10,
30,
11,
30,
24,
25,
26,
28,
27,
28,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 756, 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 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371E07BB9000000000000000000000000000001624000003060
C000000000004801D000001F00180000000C2CC19B0F311E87C00400AA022372300092080220A0
001C88A0AE8C981D66A284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000
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-[2-(cyclohexylamino)-2-ox
o-ethyl]-2-[5-(2-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 "2021.05.07"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-ox
oethyl]-2-[5-(2-fluorophenyl)-2-tetrazolyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohe
xylamino)-2-oxoethyl]-2-[5-(2-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 "2021.05.07"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-ox
oethyl]-2-[5-(2-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 "2021.05.07"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-ox
idanylidene-ethyl]-2-[5-(2-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 "2021.05.07"
},
value sval "N-[2-(cyclohexylamino)-2-keto-ethyl]-2-[5-(2-fluorophenyl)
tetrazol-2-yl]-N-piperonyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H27FN6O4/c26-20-9-5-4-8-19(20)25-28-30-32(29-2
5)15-24(34)31(14-23(33)27-18-6-2-1-3-7-18)13-17-10-11-21-22(12-17)36-16-35-21/
h4-5,8-12,18H,1-3,6-7,13-16H2,(H,27,33)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UZOLEEMIHWQKON-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 { 4, 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 "494.20778153"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H27FN6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "494.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(CC1)NC(=O)CN(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5
=CC=CC=C5F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(CC1)NC(=O)CN(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5
=CC=CC=C5F"
},
{
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 { 112, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "494.20778153"
}
},
count {
heavy-atom 36,
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
}
}
}