PC-Compounds ::= {
{
id {
id cid 52520025
},
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
},
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
8,
9,
9,
9,
10,
10,
10,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
20,
21,
21,
22,
22,
23,
23,
23,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
11,
18,
27,
19,
28,
6,
7,
9,
10,
11,
32,
16,
8,
16,
11,
13,
29,
12,
30,
31,
14,
15,
33,
34,
35,
18,
36,
20,
37,
17,
21,
22,
19,
20,
38,
24,
39,
25,
40,
24,
25,
26,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 13,
bottom 11,
below 29,
parity counterclockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 81667, 10, -4 },
{ 89757, 10, -4 },
{ 96448, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 91448, 10, -4 },
{ 95516, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 89638, 10, -4 },
{ 105461, 10, -4 },
{ 103651, 10, -4 },
{ 93705, 10, -4 },
{ 109528, 10, -4 },
{ 107718, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 57932, 10, -4 },
{ 60201, 10, -4 },
{ 57932, 10, -4 },
{ 66401, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 83472, 10, -4 },
{ 109105, 10, -4 },
{ 90061, 10, -4 },
{ 115695, 10, -4 },
{ 102054, 10, -4 },
{ 11024, 10, -3 },
{ 113382, 10, -4 },
{ 57741, 10, -4 },
{ 6001, 10, -3 },
{ 51541, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 11783, 10, -4 },
{ 51783, 10, -4 },
{ 41783, 10, -4 },
{ -8217, 10, -4 },
{ 11783, 10, -4 },
{ -18162, 10, -4 },
{ -415, 10, -3 },
{ -11581, 10, -4 },
{ -3217, 10, -4 },
{ 21783, 10, -4 },
{ 6783, 10, -4 },
{ 26783, 10, -4 },
{ -8217, 10, -4 },
{ 36783, 10, -4 },
{ 21783, 10, -4 },
{ -20241, 10, -4 },
{ -29377, 10, -4 },
{ 41783, 10, -4 },
{ 36783, 10, -4 },
{ 26783, 10, -4 },
{ -37467, 10, -4 },
{ -30422, 10, -4 },
{ -47648, 10, -4 },
{ -46602, 10, -4 },
{ -39558, 10, -4 },
{ -56783, 10, -4 },
{ 56783, 10, -4 },
{ 36783, 10, -4 },
{ -9417, 10, -4 },
{ 20706, 10, -4 },
{ 27609, 10, -4 },
{ 8683, 10, -4 },
{ -2848, 10, -4 },
{ -11317, 10, -4 },
{ -13586, 10, -4 },
{ 39883, 10, -4 },
{ 15583, 10, -4 },
{ 23683, 10, -4 },
{ -36819, 10, -4 },
{ -25406, 10, -4 },
{ -51618, 10, -4 },
{ -40206, 10, -4 },
{ -59305, 10, -4 },
{ -62447, 10, -4 },
{ -54261, 10, -4 },
{ 51414, 10, -4 },
{ 59883, 10, -4 },
{ 62152, 10, -4 },
{ 42152, 10, -4 },
{ 33683, 10, -4 },
{ 31414, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
7,
8,
9,
12,
12,
14,
15,
17,
17,
18,
19,
21,
22,
23,
23
},
aid2 {
6,
7,
16,
8,
16,
13,
14,
15,
18,
20,
21,
22,
19,
20,
24,
25,
24,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 5, 10, 2 }
},
{
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 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 '00000371E07BB0000000000000000000000000000001600000003060
0000000000000001D000001E00180000000C2CC19B06331686C00400AA022372300092080220A0
001C88A1AE8C980D66A284B11B94302A64DE118AA807B0D0120E6000010000004000C000020000
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 "(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(p-tolyl)tetrazo
l-2-yl]propanamide"
},
{
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 "(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)
-2-tetrazolyl]propanamide"
},
{
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 "(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4
-methylphenyl)tetrazol-2-yl]propanamide"
},
{
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 "(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)
tetrazol-2-yl]propanamide"
},
{
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 "(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-methylphenyl)
-1,2,3,4-tetrazol-2-yl]propanamide"
},
{
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 "(2S)-2-[5-(p-tolyl)tetrazol-2-yl]-N-veratryl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H23N5O3/c1-13-5-8-16(9-6-13)19-22-24-25(23-19)
14(2)20(26)21-12-15-7-10-17(27-3)18(11-15)28-4/h5-11,14H,12H2,1-4H3,(H,21,26)/
t14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QMEQNAOAWOPRNV-AWEZNQCLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "381.18008961"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H23N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "381.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)C2=NN(N=N2)C(C)C(=O)NCC3=CC(=C(C=C3)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 "CC1=CC=C(C=C1)C2=NN(N=N2)[C@@H](C)C(=O)NCC3=CC(=C(C=C3)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 { 912, 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 "381.18008961"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}