PC-Compounds ::= {
{
id {
id cid 3179326
},
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,
65,
66,
67,
68,
69,
70
},
element {
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
37,
37,
37,
38,
38,
38
},
aid2 {
26,
29,
27,
29,
21,
22,
34,
37,
35,
38,
16,
17,
22,
15,
21,
54,
10,
11,
24,
30,
12,
30,
14,
18,
19,
39,
15,
40,
41,
42,
43,
20,
44,
45,
21,
46,
47,
48,
49,
50,
51,
52,
53,
23,
25,
24,
26,
55,
56,
57,
28,
58,
27,
28,
59,
60,
61,
31,
32,
33,
34,
62,
36,
63,
35,
36,
64,
65,
66,
67,
68,
69,
70
},
order {
single,
single,
single,
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,
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,
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,
65,
66,
67,
68,
69,
70
},
conformers {
{
x {
{ 127125, 10, -4 },
{ 127125, 10, -4 },
{ 65702, 10, -4 },
{ 74362, 10, -4 },
{ 49836, 10, -4 },
{ 29945, 10, -4 },
{ 83022, 10, -4 },
{ 74362, 10, -4 },
{ 57041, 10, -4 },
{ 55996, 10, -4 },
{ 47906, 10, -4 },
{ 41215, 10, -4 },
{ 57041, 10, -4 },
{ 65702, 10, -4 },
{ 65702, 10, -4 },
{ 91682, 10, -4 },
{ 83022, 10, -4 },
{ 57041, 10, -4 },
{ 48381, 10, -4 },
{ 100343, 10, -4 },
{ 74362, 10, -4 },
{ 74362, 10, -4 },
{ 109003, 10, -4 },
{ 65702, 10, -4 },
{ 100343, 10, -4 },
{ 117663, 10, -4 },
{ 117663, 10, -4 },
{ 109003, 10, -4 },
{ 132962, 10, -4 },
{ 46215, 10, -4 },
{ 42147, 10, -4 },
{ 48025, 10, -4 },
{ 32202, 10, -4 },
{ 43958, 10, -4 },
{ 34013, 10, -4 },
{ 28135, 10, -4 },
{ 45768, 10, -4 },
{ 2, 10, 0 },
{ 57041, 10, -4 },
{ 67822, 10, -4 },
{ 71808, 10, -4 },
{ 63581, 10, -4 },
{ 59596, 10, -4 },
{ 95668, 10, -4 },
{ 87697, 10, -4 },
{ 85143, 10, -4 },
{ 89128, 10, -4 },
{ 50841, 10, -4 },
{ 57041, 10, -4 },
{ 63241, 10, -4 },
{ 51481, 10, -4 },
{ 43012, 10, -4 },
{ 45281, 10, -4 },
{ 79731, 10, -4 },
{ 109003, 10, -4 },
{ 61716, 10, -4 },
{ 69687, 10, -4 },
{ 94973, 10, -4 },
{ 109003, 10, -4 },
{ 13757, 10, -3 },
{ 13757, 10, -3 },
{ 54191, 10, -4 },
{ 28558, 10, -4 },
{ 21969, 10, -4 },
{ 51432, 10, -4 },
{ 43246, 10, -4 },
{ 40104, 10, -4 },
{ 20648, 10, -4 },
{ 13834, 10, -4 },
{ 19352, 10, -4 }
},
y {
{ 242, 10, -4 },
{ -15853, 10, -4 },
{ -12806, 10, -4 },
{ 12194, 10, -4 },
{ 4867, 10, -3 },
{ 50761, 10, -4 },
{ -2806, 10, -4 },
{ -27806, 10, -4 },
{ 2194, 10, -4 },
{ 1214, 10, -3 },
{ -1873, 10, -4 },
{ 5559, 10, -4 },
{ -47806, 10, -4 },
{ -42806, 10, -4 },
{ -32806, 10, -4 },
{ 2194, 10, -4 },
{ -12806, 10, -4 },
{ -57806, 10, -4 },
{ -42806, 10, -4 },
{ -2806, 10, -4 },
{ -17806, 10, -4 },
{ 2194, 10, -4 },
{ 2194, 10, -4 },
{ -2806, 10, -4 },
{ -12806, 10, -4 },
{ -2806, 10, -4 },
{ -12806, 10, -4 },
{ -17806, 10, -4 },
{ -7806, 10, -4 },
{ 14219, 10, -4 },
{ 23354, 10, -4 },
{ 31444, 10, -4 },
{ 244, 10, -2 },
{ 4058, 10, -3 },
{ 41625, 10, -4 },
{ 33535, 10, -4 },
{ 57806, 10, -4 },
{ 51806, 10, -4 },
{ -41606, 10, -4 },
{ -48632, 10, -4 },
{ -41729, 10, -4 },
{ -26979, 10, -4 },
{ -33882, 10, -4 },
{ 6944, 10, -4 },
{ 6944, 10, -4 },
{ -18632, 10, -4 },
{ -11729, 10, -4 },
{ -57806, 10, -4 },
{ -64006, 10, -4 },
{ -57806, 10, -4 },
{ -37436, 10, -4 },
{ -39706, 10, -4 },
{ -48175, 10, -4 },
{ -30906, 10, -4 },
{ 8394, 10, -4 },
{ -7555, 10, -4 },
{ -7555, 10, -4 },
{ -15905, 10, -4 },
{ -24006, 10, -4 },
{ -11953, 10, -4 },
{ -3658, 10, -4 },
{ 30796, 10, -4 },
{ 19384, 10, -4 },
{ 34183, 10, -4 },
{ 60327, 10, -4 },
{ 6347, 10, -3 },
{ 55284, 10, -4 },
{ 57972, 10, -4 },
{ 52454, 10, -4 },
{ 4564, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
12,
20,
20,
23,
25,
26,
27,
31,
31,
32,
33,
34,
35
},
aid2 {
10,
11,
30,
12,
30,
23,
25,
26,
28,
27,
28,
32,
33,
34,
36,
35,
36
}
}
}
}
}
},
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 { 775, 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 9
},
{
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 12
},
{
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 '00000371F07BB8000000000000000000000000000001624000003060
0000000000004801D000001E00180000000D04C19B07331E87C00400AA022372300092080220A0
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)-2-[5-(3,4-dimethoxyphenyl)t
etrazol-2-yl]-N-[2-(isopentylamino)-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 "N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)-
2-tetrazolyl]-N-[2-(3-methylbutylamino)-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 "N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyp
henyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-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 "N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)t
etrazol-2-yl]-N-[2-(3-methylbutylamino)-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 "N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3,4-dimethoxyphenyl)-
1,2,3,4-tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxidanylidene-ethyl]ethanam
ide"
},
{
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-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(isoamylamin
o)-2-keto-ethyl]-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/C26H32N6O6/c1-17(2)9-10-27-24(33)14-31(13-18-5-7-
21-23(11-18)38-16-37-21)25(34)15-32-29-26(28-30-32)19-6-8-20(35-3)22(12-19)36-
4/h5-8,11-12,17H,9-10,13-16H2,1-4H3,(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 "MHEZRZQRZYVYOD-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 { 37, 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 "524.23833276"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H32N6O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CCNC(=O)CN(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=CC
(=C(C=C4)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CCNC(=O)CN(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=CC
(=C(C=C4)OC)OC"
},
{
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 { 13, 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 "524.23833276"
}
},
count {
heavy-atom 38,
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
}
}
}