PC-Compounds ::= {
{
id {
id cid 56193568
},
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
},
element {
o,
o,
o,
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,
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,
4,
4,
5,
5,
5,
6,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
16,
21,
19,
21,
13,
11,
13,
18,
6,
7,
14,
22,
8,
22,
10,
13,
29,
30,
14,
31,
32,
12,
33,
34,
15,
17,
35,
36,
16,
37,
19,
20,
38,
39,
40,
41,
20,
42,
43,
44,
23,
24,
25,
26,
45,
27,
46,
28,
47,
28,
48,
49
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
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
},
conformers {
{
x {
{ 153067, 10, -4 },
{ 153067, 10, -4 },
{ 100303, 10, -4 },
{ 108964, 10, -4 },
{ 65662, 10, -4 },
{ 56527, 10, -4 },
{ 64617, 10, -4 },
{ 54836, 10, -4 },
{ 91643, 10, -4 },
{ 82983, 10, -4 },
{ 117624, 10, -4 },
{ 126284, 10, -4 },
{ 100303, 10, -4 },
{ 74323, 10, -4 },
{ 134944, 10, -4 },
{ 143605, 10, -4 },
{ 126284, 10, -4 },
{ 108964, 10, -4 },
{ 143605, 10, -4 },
{ 134944, 10, -4 },
{ 158903, 10, -4 },
{ 49836, 10, -4 },
{ 3989, 10, -3 },
{ 34013, 10, -4 },
{ 35823, 10, -4 },
{ 24067, 10, -4 },
{ 25878, 10, -4 },
{ 2, 10, 0 },
{ 87658, 10, -4 },
{ 95628, 10, -4 },
{ 86968, 10, -4 },
{ 78998, 10, -4 },
{ 121609, 10, -4 },
{ 113639, 10, -4 },
{ 70337, 10, -4 },
{ 78308, 10, -4 },
{ 134944, 10, -4 },
{ 120915, 10, -4 },
{ 102764, 10, -4 },
{ 108964, 10, -4 },
{ 115164, 10, -4 },
{ 134944, 10, -4 },
{ 163512, 10, -4 },
{ 163512, 10, -4 },
{ 36534, 10, -4 },
{ 39467, 10, -4 },
{ 20423, 10, -4 },
{ 23356, 10, -4 },
{ 13834, 10, -4 }
},
y {
{ 2035, 10, -4 },
{ -1406, 10, -3 },
{ 13988, 10, -4 },
{ -1012, 10, -4 },
{ 3988, 10, -4 },
{ -8, 10, -3 },
{ 13933, 10, -4 },
{ 16012, 10, -4 },
{ -1012, 10, -4 },
{ 3988, 10, -4 },
{ 3988, 10, -4 },
{ -1012, 10, -4 },
{ 3988, 10, -4 },
{ -1012, 10, -4 },
{ 3988, 10, -4 },
{ -1012, 10, -4 },
{ -11012, 10, -4 },
{ -11012, 10, -4 },
{ -11012, 10, -4 },
{ -16012, 10, -4 },
{ -6012, 10, -4 },
{ 7352, 10, -4 },
{ 6307, 10, -4 },
{ 14397, 10, -4 },
{ -2829, 10, -4 },
{ 13352, 10, -4 },
{ -3874, 10, -4 },
{ 4216, 10, -4 },
{ -5762, 10, -4 },
{ -5762, 10, -4 },
{ 8737, 10, -4 },
{ 8737, 10, -4 },
{ 8737, 10, -4 },
{ 8737, 10, -4 },
{ -5762, 10, -4 },
{ -5762, 10, -4 },
{ 10188, 10, -4 },
{ -14112, 10, -4 },
{ -11012, 10, -4 },
{ -17212, 10, -4 },
{ -11012, 10, -4 },
{ -22212, 10, -4 },
{ -10159, 10, -4 },
{ -1865, 10, -4 },
{ 20061, 10, -4 },
{ -7845, 10, -4 },
{ 18367, 10, -4 },
{ -9538, 10, -4 },
{ 3568, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
7,
8,
12,
12,
15,
16,
17,
19,
23,
23,
24,
25,
26,
27
},
aid2 {
6,
7,
22,
8,
22,
15,
17,
16,
19,
20,
20,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 516, 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 6
},
{
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 0
},
{
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 '00000371E07BB0000000000000000000000000000001624000003060
0000000000004801D000001E00080000000C04C19B07331E87000400AA022372300092080220A0
001C88212E8C981D26B284B11BA4302A64CE118EA807B4D0120E20000100000040004000020000
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-methyl-4-(5-phenyltetrazo
l-2-yl)butanamide"
},
{
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-methyl-4-(5-phenyl-2-tetr
azolyl)butanamide"
},
{
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-methyl-4-(5
-phenyltetrazol-2-yl)butanamide"
},
{
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-methyl-4-(5-phenyltetrazo
l-2-yl)butanamide"
},
{
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-methyl-4-(5-phenyl-1,2,3,
4-tetrazol-2-yl)butanamide"
},
{
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-methyl-4-(5-phenyltetrazol-2-yl)-N-piperonyl-butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H21N5O3/c1-24(13-15-9-10-17-18(12-15)28-14-27-
17)19(26)8-5-11-25-22-20(21-23-25)16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-
14H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CZZPSQFMLFKKTE-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 { 28, 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 "379.16443955"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H21N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "379.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CC1=CC2=C(C=C1)OCO2)C(=O)CCCN3N=C(N=N3)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CC1=CC2=C(C=C1)OCO2)C(=O)CCCN3N=C(N=N3)C4=CC=CC=C4"
},
{
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 { 824, 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 "379.16443955"
}
},
count {
heavy-atom 28,
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
}
}
}