PC-Compounds ::= {
{
id {
id cid 3179722
},
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,
64
},
element {
o,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
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,
17,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
36,
36,
36
},
aid2 {
17,
20,
25,
28,
26,
28,
35,
36,
12,
17,
46,
18,
19,
20,
9,
10,
22,
29,
11,
29,
13,
14,
37,
15,
38,
39,
16,
40,
41,
16,
42,
43,
44,
45,
18,
47,
48,
21,
49,
50,
22,
23,
24,
51,
52,
25,
53,
27,
54,
26,
27,
55,
56,
57,
30,
31,
32,
33,
58,
34,
59,
35,
60,
35,
61,
62,
63,
64
},
order {
double,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 90146, 10, -4 },
{ 98806, 10, -4 },
{ 151569, 10, -4 },
{ 151569, 10, -4 },
{ 25878, 10, -4 },
{ 98806, 10, -4 },
{ 107466, 10, -4 },
{ 81486, 10, -4 },
{ 7235, 10, -3 },
{ 8044, 10, -3 },
{ 70659, 10, -4 },
{ 90146, 10, -4 },
{ 8101, 10, -3 },
{ 891, 10, -2 },
{ 74319, 10, -4 },
{ 79319, 10, -4 },
{ 98806, 10, -4 },
{ 107466, 10, -4 },
{ 116127, 10, -4 },
{ 98806, 10, -4 },
{ 124787, 10, -4 },
{ 90146, 10, -4 },
{ 133447, 10, -4 },
{ 124787, 10, -4 },
{ 142107, 10, -4 },
{ 142107, 10, -4 },
{ 133447, 10, -4 },
{ 157406, 10, -4 },
{ 65659, 10, -4 },
{ 55714, 10, -4 },
{ 51646, 10, -4 },
{ 49836, 10, -4 },
{ 41701, 10, -4 },
{ 3989, 10, -3 },
{ 35823, 10, -4 },
{ 2, 10, 0 },
{ 89821, 10, -4 },
{ 8411, 10, -3 },
{ 75994, 10, -4 },
{ 89748, 10, -4 },
{ 953, 10, -2 },
{ 7017, 10, -3 },
{ 69303, 10, -4 },
{ 73655, 10, -4 },
{ 81235, 10, -4 },
{ 104175, 10, -4 },
{ 109587, 10, -4 },
{ 113572, 10, -4 },
{ 120112, 10, -4 },
{ 112141, 10, -4 },
{ 8616, 10, -3 },
{ 94131, 10, -4 },
{ 133447, 10, -4 },
{ 119417, 10, -4 },
{ 133447, 10, -4 },
{ 162014, 10, -4 },
{ 162014, 10, -4 },
{ 5529, 10, -3 },
{ 52357, 10, -4 },
{ 39179, 10, -4 },
{ 36246, 10, -4 },
{ 25016, 10, -4 },
{ 16356, 10, -4 },
{ 14984, 10, -4 }
},
y {
{ 25, 10, -2 },
{ 275, 10, -2 },
{ 15547, 10, -4 },
{ -547, 10, -4 },
{ 16683, 10, -4 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 13433, 10, -4 },
{ 27445, 10, -4 },
{ 29524, 10, -4 },
{ -175, 10, -2 },
{ -13433, 10, -4 },
{ -27445, 10, -4 },
{ -20864, 10, -4 },
{ -29524, 10, -4 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ 20864, 10, -4 },
{ 19819, 10, -4 },
{ 10683, 10, -4 },
{ 27909, 10, -4 },
{ 9638, 10, -4 },
{ 26864, 10, -4 },
{ 17728, 10, -4 },
{ 24773, 10, -4 },
{ -11308, 10, -4 },
{ -8063, 10, -4 },
{ -9788, 10, -4 },
{ -33611, 10, -4 },
{ -27445, 10, -4 },
{ -16257, 10, -4 },
{ -24508, 10, -4 },
{ -32046, 10, -4 },
{ -35421, 10, -4 },
{ -156, 10, -2 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ 237, 10, -2 },
{ -6, 10, -2 },
{ -87, 10, -2 },
{ 3353, 10, -4 },
{ 11647, 10, -4 },
{ 5667, 10, -4 },
{ 33573, 10, -4 },
{ 3974, 10, -4 },
{ 3188, 10, -3 },
{ 28417, 10, -4 },
{ 29789, 10, -4 },
{ 21129, 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,
21,
21,
23,
24,
25,
26,
30,
30,
31,
32,
33,
34
},
aid2 {
9,
10,
29,
11,
29,
23,
24,
25,
27,
26,
27,
31,
32,
33,
34,
35,
35
}
}
}
}
}
},
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 { 745, 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 9
},
{
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 '00000371E07BB8000000000000000000000000000001E24400003060
0000000000004801D000001E00180000000C2CC19B07331E87C00400AA022372300092080220A0
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-(cyclopentylamino)-2-o
xo-ethyl]-2-[5-(4-methoxyphenyl)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-(cyclopentylamino)-2-o
xoethyl]-2-[5-(4-methoxyphenyl)-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-(cyclope
ntylamino)-2-oxoethyl]-2-[5-(4-methoxyphenyl)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-(cyclopentylamino)-2-o
xoethyl]-2-[5-(4-methoxyphenyl)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-(cyclopentylamino)-2-o
xidanylidene-ethyl]-2-[5-(4-methoxyphenyl)-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-(cyclopentylamino)-2-keto-ethyl]-2-[5-(4-methoxypheny
l)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/C25H28N6O5/c1-34-20-9-7-18(8-10-20)25-27-29-31(28
-25)15-24(33)30(14-23(32)26-19-4-2-3-5-19)13-17-6-11-21-22(12-17)36-16-35-21/h
6-12,19H,2-5,13-16H2,1H3,(H,26,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VUVQLHAONZEXSB-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 "492.21211801"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H28N6O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "492.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C2=NN(N=N2)CC(=O)N(CC3=CC4=C(C=C3)OCO4)CC(=
O)NC5CCCC5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C2=NN(N=N2)CC(=O)N(CC3=CC4=C(C=C3)OCO4)CC(=
O)NC5CCCC5"
},
{
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 { 121, 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 "492.21211801"
}
},
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
}
}
}