PC-Compounds ::= {
{
id {
id cid 53347981
},
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 {
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
33,
33
},
aid2 {
23,
24,
30,
33,
31,
33,
11,
22,
24,
14,
23,
56,
8,
9,
25,
26,
10,
26,
12,
13,
34,
15,
35,
36,
16,
37,
38,
18,
19,
39,
17,
40,
41,
17,
42,
43,
44,
45,
20,
46,
47,
21,
48,
49,
21,
50,
51,
52,
53,
23,
54,
55,
25,
57,
58,
27,
28,
29,
30,
59,
32,
60,
31,
32,
61,
62,
63
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 43961, 10, -4 },
{ 77864, 10, -4 },
{ 14089, 10, -3 },
{ 14089, 10, -3 },
{ 63852, 10, -4 },
{ 45772, 10, -4 },
{ 8962, 10, -3 },
{ 96312, 10, -4 },
{ 9462, 10, -3 },
{ 104402, 10, -4 },
{ 57974, 10, -4 },
{ 62041, 10, -4 },
{ 48029, 10, -4 },
{ 35827, 10, -4 },
{ 56164, 10, -4 },
{ 42151, 10, -4 },
{ 46218, 10, -4 },
{ 29136, 10, -4 },
{ 30827, 10, -4 },
{ 2, 10, 0 },
{ 21045, 10, -4 },
{ 59785, 10, -4 },
{ 49839, 10, -4 },
{ 73797, 10, -4 },
{ 79675, 10, -4 },
{ 105447, 10, -4 },
{ 114107, 10, -4 },
{ 122767, 10, -4 },
{ 114107, 10, -4 },
{ 131428, 10, -4 },
{ 131428, 10, -4 },
{ 122767, 10, -4 },
{ 146726, 10, -4 },
{ 6414, 10, -3 },
{ 67182, 10, -4 },
{ 66348, 10, -4 },
{ 42456, 10, -4 },
{ 49738, 10, -4 },
{ 39204, 10, -4 },
{ 61736, 10, -4 },
{ 54455, 10, -4 },
{ 37011, 10, -4 },
{ 37844, 10, -4 },
{ 46651, 10, -4 },
{ 40202, 10, -4 },
{ 34151, 10, -4 },
{ 26035, 10, -4 },
{ 28911, 10, -4 },
{ 36491, 10, -4 },
{ 18084, 10, -4 },
{ 13936, 10, -4 },
{ 14845, 10, -4 },
{ 20397, 10, -4 },
{ 59352, 10, -4 },
{ 658, 10, -2 },
{ 49416, 10, -4 },
{ 74102, 10, -4 },
{ 81384, 10, -4 },
{ 122767, 10, -4 },
{ 108738, 10, -4 },
{ 122767, 10, -4 },
{ 151335, 10, -4 },
{ 151335, 10, -4 }
},
y {
{ -67, 10, -4 },
{ 12205, 10, -4 },
{ -9292, 10, -4 },
{ -25387, 10, -4 },
{ 2024, 10, -4 },
{ -17292, 10, -4 },
{ -3976, 10, -4 },
{ -11407, 10, -4 },
{ 4685, 10, -4 },
{ 2605, 10, -4 },
{ 10114, 10, -4 },
{ 1925, 10, -3 },
{ 9069, 10, -4 },
{ -18338, 10, -4 },
{ 2734, 10, -3 },
{ 17159, 10, -4 },
{ 26294, 10, -4 },
{ -10906, 10, -4 },
{ -26998, 10, -4 },
{ -14974, 10, -4 },
{ -24919, 10, -4 },
{ -7112, 10, -4 },
{ -8157, 10, -4 },
{ 3069, 10, -4 },
{ -5021, 10, -4 },
{ -734, 10, -3 },
{ -1234, 10, -3 },
{ -734, 10, -3 },
{ -2234, 10, -3 },
{ -1234, 10, -3 },
{ -2234, 10, -3 },
{ -2734, 10, -3 },
{ -1734, 10, -3 },
{ 10762, 10, -4 },
{ 15783, 10, -4 },
{ 2371, 10, -3 },
{ 6351, 10, -4 },
{ 3109, 10, -4 },
{ -23537, 10, -4 },
{ 30058, 10, -4 },
{ 333, 10, -2 },
{ 20626, 10, -4 },
{ 12699, 10, -4 },
{ 32479, 10, -4 },
{ 27794, 10, -4 },
{ -7262, 10, -4 },
{ -5537, 10, -4 },
{ -32894, 10, -4 },
{ -2952, 10, -3 },
{ -9077, 10, -4 },
{ -16262, 10, -4 },
{ -24919, 10, -4 },
{ -31085, 10, -4 },
{ -13296, 10, -4 },
{ -8611, 10, -4 },
{ -22308, 10, -4 },
{ -7739, 10, -4 },
{ -10981, 10, -4 },
{ -114, 10, -3 },
{ -2544, 10, -3 },
{ -3354, 10, -3 },
{ -21487, 10, -4 },
{ -13192, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
10,
27,
27,
28,
29,
30,
31
},
aid2 {
8,
9,
26,
10,
26,
28,
29,
30,
32,
31,
32
}
}
}
}
}
},
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 { 684, 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 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 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 '00000371E07BB8000000000000000000000000000001E24400003060
0000000000004801C000001E00180000000C2CC19B07311E87C00400AA022372300092080220A0
001C88A0AE8C981D66A284B13BB4302264DE118EA807B0D0100E20000100000040004000020000
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-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-cyclohexyl-N-[
2-(cyclopentylamino)-2-oxo-ethyl]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-(1,3-benzodioxol-5-yl)-2-tetrazolyl]-N-cyclohexyl-N-[
2-(cyclopentylamino)-2-oxoethyl]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 "2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-cyclohe
xyl-N-[2-(cyclopentylamino)-2-oxoethyl]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 "2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-cyclohexyl-N-[
2-(cyclopentylamino)-2-oxoethyl]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 "2-[5-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrazol-2-yl]-N-cyclo
hexyl-N-[2-(cyclopentylamino)-2-oxidanylidene-ethyl]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-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-cyclohexyl-N-[
2-(cyclopentylamino)-2-keto-ethyl]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/C23H30N6O4/c30-21(24-17-6-4-5-7-17)13-28(18-8-2-1
-3-9-18)22(31)14-29-26-23(25-27-29)16-10-11-19-20(12-16)33-15-32-19/h10-12,17-
18H,1-9,13-15H2,(H,24,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GDOCPHWHVZLBBD-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 { 36, 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 "454.23285346"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H30N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "454.5"
},
{
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)N(CC(=O)NC2CCCC2)C(=O)CN3N=C(N=N3)C4=CC5=C(C=C4)
OCO5"
},
{
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)N(CC(=O)NC2CCCC2)C(=O)CN3N=C(N=N3)C4=CC5=C(C=C4)
OCO5"
},
{
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 "454.23285346"
}
},
count {
heavy-atom 33,
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
}
}
}